smiles	value	ref	endpoint
Clc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc(NC(=O)OC)cc3)nnc2)c(-n2nnnc2)cc1	-0.7958799999999988	Fan	logHL
O=C([O-])[C@@H](NC(=O)[C@H]1NC(=O)[C@H](CCC/[N+H]=C(\N)/N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC/[N+H]=C(\N)/N)NC(=O)[C@H]2NC(=O)[C@H]3N(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC/[N+H]=C(\N)/N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@H](N)Cc4ccc(NC(=[N+H2])N)cc4)CSCCC(=O)N4CN(C(=O)CCSC1)CN(C(=O)CCSC2)C4)CCC3)CCC/[N+H]=C(\N)/N	1.1139430000000012	Fan	logHL
S(=O)([O-])(=Nc1cc(CO)ccc1)c1ccc(-c2ccc(C)cc2)cc1	-0.7780599999999993	Fan	logHL
Clc1c(-c2ccc(NC(=O)OC)cc2)cc([C@@H](NC(=O)/C=C/c2c(-n3nnnc3)ccc(Cl)c2)Cc2cc(F)ccc2)nn1	-0.698970000000001	Fan	logHL
O=C(OC[C@H]([N+H3])Cc1ccccc1)N	0.7781510000000004	Fan	logHL
FC(F)(F)Oc1cc(F)c(-c2cc3C(=O)N(Cc4ncccn4)CCOc3cc2)cc1	0.6039020000000003	Fan	logHL
Clc1c(N(C(=O)NCC(=O)Nc2c(Cl)cc(-c3ccc(CC(=O)[O-])cc3)cc2)CC)ccc(C(C)(C)C)c1	-0.4164600000000003	Fan	logHL
O=C(NCCC(c1ccccc1)c1ccccc1)c1ncccc1	-0.8751699999999994	Fan	logHL
S(=O)([O-])(=Nc1cc(OC)c(-c2[nH]c3ncnc(N[C@H](CO)c4ccccc4)c3c2)cc1)C	0.41212399999999993	Fan	logHL
O=C(NCCC(c1ccccc1)c1ccccc1)c1cnc(CC[N+H]2CCCC2)cc1	-0.11536999999999986	Fan	logHL
O=C(Nc1noc(C(C)(C)C)c1)[C@H]1N(C2CC2)CCCC1	-0.7368400000000006	Fan	logHL
O(C(C)C)c1c2c(nc(-c3ccccc3)c1)cc(-c1nc(C3CC(N4CC[N+H](C)CC4)C3)n3c1C(N)=NC=C3)cc2	0.5185139799999997	Fan	logHL
O=C1N(C)[C@H](c2cnccc2)C[C@H]1O	0.7708520000000001	Fan	logHL
O=C1Oc2c(cccc2)C=C1	-0.0969099999999999	Fan	logHL
O=C(N[C@H](C(=O)N)Cc1ccccc1)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)CCC(=O)N[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)Cc2ccc(O)cc2)CCC1)Cc1c2c([nH]c1)cccc2	-0.19839000000000023	Fan	logHL
O=C(N1CCC2(C(C(=O)NCCC)C2)CC1)c1n(Cc2ccc(OC)cc2)c2nc(-c3ccccc3)sc2c1	-0.15695000000000012	Fan	logHL
S(=O)([O-])(=Nc1cc2S(=O)(=O)N=C([C-]3C(=O)N(CC4CCCCC4)[C@@H]4[C@H](C3=O)C3CCC4CC3)Nc2cc1)C	-0.07919999999999981	Fan	logHL
S(=O)(=O)(NC(=O)[C@]12NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2)C[C@H](Oc1c2c(c(C)c(OC)cc2)nc(OC)c1)C3)C1CC1	-0.5739799999999995	Fan	logHL
O=[N+](OC(CO[N+](=O)[O-])Cc1ccc(C(=O)OCC(=O)[C@@]2(O)C[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H]([N+H3])C3)c3c([O-])c4C(=O)c5c(OC)cccc5C(=O)c4c([O-])c3C2)cc1)[O-]	1.2041200000000012	Fan	logHL
Fc1c(Oc2ncnc3c2cc(OC)c(OCCO)c3)ccc(Nc2nccc3NC=C(c4ccc(F)cc4)C(=O)c23)c1	0.5851220000000005	Fan	logHL
O=C(NC(C)C12CC3CC(C1)CC(C2)C3)NCCCCNC(=O)NC(C)C12CC3CC(C1)CC(C2)C3	-0.8751699899999992	Fan	logHL
O=C(N/N=C(\C)/c1ncccc1)Nc1sc2c(n1)ccc(C[N+H]1CCC(C)CC1)c2	0.11360899999999845	Fan	logHL
[N+H3]C1C(c2ccccc2)C1	0.7923917199999997	Fan	logHL
S(CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)C(NC(=O)[C@H]4N(C(=O)[C@@H](N)Cc5ccc(O)cc5)CCC4)C(C)(C)C)CCCC[N+H3])CCC3)CC(=O)[O-])CC(=O)N)CCC2)CCC(=O)[O-])CC(=O)[O-])C)CCC1)C)CCC(=O)[O-])CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc2ccc(O)cc2)CCC/[N+H]=C(\N)/N)CCC1)CCC/[N+H]=C(\N)/N)CC(C)C)CC(C)C)CC(=O)N)Cc1ccc(O)cc1)Cc1[nH]cnc1)CCC/[N+H]=C(\N)/N)CC(C)C)C)CO)Cc1ccc(O)cc1)Cc1ccc(O)cc1)CCC/[N+H]=C(\N)/N)C)C	1.0413929999999982	Fan	logHL
P(=O)(OP(=O)(OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2c3N=C(N)NC(=O)c3nc2)O1)[O-])(OCCNC(=O)C=C)[O-]	-0.22184999999999983	Fan	logHL
[S+](CCOC(=O)N)=C1C(C(=O)[O-])N2C(=O)[C@H]([C@H](O)C)[C@H]2S1	-0.0969099999999999	Fan	logHL
FC(F)(F)c1cc(CN(C(=O)C2CC2)CCO)c(-n2c3nc(C)ccc3c(CC(=O)[O-])c2)cc1	0.8920950000000002	Fan	logHL
Clc1c(CO)n(Cc2ccc(-c3c(-c4nnn[n-]4)cccc3)cc2)c(CCCC)n1	0.33445399999999925	Fan	logHL
O=C1N(C)C(=O)NC1(CC)c1ccccc1	0.8450980199999999	Fan	logHL
Fc1c(C(=O)Nc2cc(-c3scc(-c4cnccc4)c3)cnc2)c(F)cc(F)c1	0.311754	Fan	logHL
S(C1=C(C(=O)[O-])N2C(=O)C(C(O)C)C2C1C)C1CN(C)C(C(=O)N2CC(NC(=O)CNC(=[N+H2])N)CC2)C1	0.23044901000000093	Fan	logHL
FC(F)(F)c1cc(Cc2c(C)onc2C)c(-c2c3[n+H]c(C)ccc3n(CC(=O)[O-])c2)cc1	0.6989700000000001	Fan	logHL
[N+H](CC/C=C\1/c2c(OCc3c/1cccc3)cccc2)(C)C	1.1760900000000003	Fan	logHL
Clc1c(-c2n(-c3ccc(Cl)cc3)c3ncnc(N4CCC(NC(=O)NCC5CCCCC5)CC4)c3n2)cccc1	-0.38018000000000024	Fan	logHL
S(=O)([O-])(=Nc1c(C)c(CO)ccc1)c1ccc(-c2ccc(F)cc2)cc1	-0.6320899700000009	Fan	logHL
Clc1c2nnn(-c3cc4NC(=O)Nc4cc3)c2cc(-c2n(Cc3ncc(Cl)cc3)ncc2)c1	-0.2194700000000002	Fan	logHL
O=C(NO)CCC(=O)Nc1ccccc1	0.3802109999999993	Fan	logHL
Clc1c(Nc2c(N3S(=O)(=O)CCC3)cccc2)nc(Nc2c(OC)c3c(cc2)CC([N+H]2CCN(CCO)CC2)CCC3)nc1	-0.5739799999999995	Fan	logHL
S(=O)(=O)(C)c1ccc(CNC(=O)c2cnc(OCCC(F)(F)F)cc2)cc1	0.4149730000000005	Fan	logHL
Brc1sc2c(n(Cc3ccc(OC)cc3)c(C(=O)N3CCC(C(=O)NC(C)C)CC3)c2)c1	-1.1450300000000002	Fan	logHL
N(Cc1ccccc1)(CC1=NCCN1)c1ccccc1	0.3598350000000007	Fan	logHL
O(C(C)C)c1c2C(Nc3c(CCO)cccc3)CCCc2nc(-c2c(CC)cccc2CC)c1	0.0	Fan	logHL
[O-][N+H]=C1C[C@@H]2[C@@](C)([C@@H]3[C@H]([C@H]4C(=C(C)C[C@]5([C@H](C)[C@@H]6[N+H2]C[C@@H](C)C[C@H]6O5)CC4)C3)CC2)CC1	-0.12494000000000006	Fan	logHL
Clc1c(Nc2cc(NC(=O)C)ccc2)nc(Nc2ncc(N3CC[N+H](C)CC3)cc2)nc1	0.18525900000000087	Fan	logHL
Clc1c(S(=O)(=O)C)ccc(-c2oc(-c3ccc(C(=O)N[C@@H](Cn4cncc4)c4c(Cl)cc(Cl)cc4)cc3)nn2)c1	0.3488889899999996	Fan	logHL
N(N)c1nncc2c1cccc2	-0.017730000000000076	Fan	logHL
O=C(Nc1cc2c(nccc2)cc1)CN1CCC(N2C(=O)OCc3c2ccc(OC)c3)CC1	-0.14067999999999997	Fan	logHL
O=C(OCCC[N+H](CCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1)C)/C=C/c1cc(OC)c(OC)c(OC)c1	-0.18708998999999993	Fan	logHL
S(=O)(=O)(N1CCCCC1)c1ccc(C(C(=O)Nc2sc3nc(OC)ccc3n2)CC2CCCC2)cc1	-0.9859000000000001	Fan	logHL
O=C(Nc1c(OCC[N+H](C)C)cc(-c2c[nH]nc2)cc1)C1Oc2c(OC1)cccc2	-0.23411000000000012	Fan	logHL
FC(F)Oc1cc(C(N2CC[N+H](C3CCC3)CCC2)c2n(Cc3ccccc3)nnn2)ccc1	-0.6641399900000005	Fan	logHL
Clc1c(Cl)ccc(C2(C([N+H](C)C)C)CCCCC2)c1	-0.3576300000000003	Fan	logHL
S(=O)(=O)(N(CCO)C)c1ccc(C(C(=O)Nc2sc3nc(OC)ccc3n2)CC2CCCC2)cc1	-0.7780599999999993	Fan	logHL
Clc1cc2[n+H]c3c(c(/N=C(/NCCC[N+H]4CCCCC4)\C)c2cc1)nc(OC)cc3	-0.6320899700000009	Fan	logHL
O=C(OC)C(c1ccccc1)C1[N+H2]CCCC1	0.8061800000000001	Fan	logHL
Clc1n(Cc2ccccc2)nc2C(=O)N([C@@H]3C(=O)N(C)c4c(OC3)ccc(C#N)c4)CCc12	0.5440680000000006	Fan	logHL
O=C(OC)Cc1ccc(CN2C(=O)Nc3c(N)nc(OCCCC)nc23)cc1	-0.4377100000000002	Fan	logHL
Clc1c(Nc2c(-c3[n+](C)cc[nH]3)cccc2)nc(Nc2c(OC)c3c(cc2)CC([N+H]2CCN(CCO)CC2)CCC3)nc1	-0.5228799999999998	Fan	logHL
O=[N+](OCCCC(=O)Oc1c(C(=O)[O-])cccc1)[O-]	-0.3279	Fan	logHL
O=C(Oc1cc(N2CCS(=O)(=O)CC2)ccc1)N1[C@H](C)CN(c2ccc(OC)cc2)CC1	-0.6020599999999998	Fan	logHL
O=C(Nc1sc(C)cn1)CCCOc1cc(C#N)ccc1	-0.7780600200000012	Fan	logHL
FC(F)(F)c1cc(CN(C(=O)C2CC2)CC)c(-n2c3nc(CC)ccc3c(CC(=O)[O-])c2)cc1	0.995635	Fan	logHL
O=C(OCCC[N+H](CCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1)C)/C=C/c1cc(OC)c(OC)c(OC)c1	-0.1653900000000001	Fan	logHL
O=C([O-])[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)Cc1ccccc1)[C@H](O)C)C)CCC/[N+H]=C(\N)/N)CCCC[N+H3])CO)C)CCC/[N+H]=C(\N)/N)CCCC[N+H3])CC(C)C)C)CC(=O)N)CCC(=O)N	0.0	Fan	logHL
FC(F)(F)Oc1ccc(C2=CN3C(=O)N(Cc4occ(C)n4)N=C3C=C2)cc1	0.3802109999999993	Fan	logHL
O=C(N(CC(=O)N[C@@H]([C@H](O)C)C(=O)N[C@H](C(=O)N[C@H]([C@@H](O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](CC)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N)CCC/[N+H]=C(\N)/N)CCCC[N+H3])C(C)C)CC(C)C)Cc1c2c([nH]c1)cccc2)C)Cc1ccccc1)CCC(=O)[O-])CCCC[N+H3])C)C)CCC(=O)N)CCC(=O)[O-])CC(C)C)Cc1ccc(O)cc1)CO)CO)C(C)C)CC(=O)[O-])CO)Cc1ccccc1)C)[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)Cc1[nH]cnc1)C)CCC(=O)[O-]	0.3838149999999995	Fan	logHL
Clc1c(-c2oc(CNC(=O)c3ccccc3)nn2)cc(S(=O)(=O)N)c(SCc2ccccc2)c1	-0.7288599999999994	Fan	logHL
O=C(OCc1ccccc1)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)CN1CC(C(=O)[O-])=CCC1)CC(C)C)CO)C(C)C	0.5419530000000001	Fan	logHL
O=C(Oc1ccc(OC)cc1)C	-0.47715999999999986	Fan	logHL
S(CC[C@H](NC(=O)C)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@]1(C)C(=O)N[C@@H](CCCC[N+H3])C(=O)N[C@@H]([C@H](CC)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@](C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CO)CCCC[N+H3])CCCC[N+H3])CC(C)C)(C)CCC/C=C\CCC1)Cc1ccc(O)cc1)CCC(=O)[O-])CCC(=O)[O-])CCCC[N+H3])CCCC[N+H3])CC(=O)[O-])Cc1c2c([nH]c1)cccc2)CCC(=O)[O-])CCC(=O)[O-])Cc1c2c([nH]c1)cccc2)C	0.9164540000000002	Fan	logHL
O=C(N(O)Cc1ccccc1)C(CC)(C)C	0.3289910000000004	Fan	logHL
O=C(NC[C@@H]([N+H](CC)CC)C)c1cc(N2CC(OC)C2)nc(-c2c3n(nc2)C=CC(c2sccc2)=N3)c1	0.014099999999999913	Fan	logHL
Clc1ccc(-c2c(c(C3CCN(S(=O)(=O)C)CC3)[nH]n2)-c2ncncc2)cc1	-0.04658000000000017	Fan	logHL
O=C(Nc1ccc(-c2[nH]cnc2)cc1)C1Oc2c(OC1)cccc2	-0.47715999999999986	Fan	logHL
S(=O)([O-])(=Nc1ccc(-c2[nH]c3ncnc(N[C@H](CO)c4ccccc4)c3c2)cc1)C	0.35545199999999944	Fan	logHL
Clc1cc2[n+H]ccc(NCCNCc3sc(-c4cnccc4)cc3)c2cc1	-0.7780600200000012	Fan	logHL
S(Cc1ccc(C(C)C)cc1)c1[n+H]c2c([nH]1)cc(OC)cc2	-1.01471	Fan	logHL
Fc1c(-c2onc(COc3cc4C(CCC[N+H]5CC(CO)CCC5)CCCc4cc3)n2)cccc1	-0.5477500000000001	Fan	logHL
SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](N)CC(=O)N)Cc1cc2c(cc1)cccc2)Cc1c2c([nH]c1)cccc2)CCCC[N+H3])Cc1cc([N+](=O)[O-])c([O-])cc1)C(=O)N	-0.20993000000000003	Fan	logHL
O=[N+](OCCN1C(=O)c2c(OC1)cccc2)[O-]	-0.42022	Fan	logHL
S(=O)(=O)(N1CCN(c2nnc(C(=O)NCc3ccc(F)cc3)cc2)CC1)c1c(C)ccc(F)c1	-0.698970000000001	Fan	logHL
S(Cc1cc(OC)cc(OC)c1)c1[n+H]c2c([nH]1)cc(OC)cc2	-0.6710100000000009	Fan	logHL
O=C(Nc1noc(C(C)(C)C)c1)[C@H]1N(C2CCCC2)CCC1	-1.1760699999999997	Fan	logHL
O=C(N(CCCCCCN1[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)C1)C1CCCCC1)NC(C)(C)C	-0.7780599999999993	Fan	logHL
Clc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)[O-])c(C)nc(C(=O)NC3CCC(C)CC3)c2C)cc1	0.48671400000000065	Fan	logHL
O=C(O[C@H]1O[C@@H](OC(=O)C)[C@@]23[C@@H](O)C[C@@H](C)[C@](C/C=C(\C=C)/C)(C)[C@@H]2C[C@@H](OC(=O)CCC)C=C13)CCC	-0.0835499990000002	Fan	logHL
FC(F)Oc1ccc([C@@]2(c3cc(C(=O)CCCF)ccc3)C(=O)N(C)C(N)=N2)cc1	-0.6320899999999994	Fan	logHL
O=C(Nc1c(-n2cncc2)ccc(C#N)c1)c1cnc(-c2ccccc2)nc1	0.2748499999999993	Fan	logHL
O(C)c1cc(N2CC[N+H](C3CCN(c4c5ncccc5ccc4)CC3)CC2)c2ncccc2c1	-1.30103	Fan	logHL
O=C(OCCCCC)CCN1CCC(N(C(=O)CC)c2ccccc2)(C(=O)OC)CC1	-0.2730300000000002	Fan	logHL
O(CC)c1c(OCC2OCC[N+H2]C2)cccc1	0.6127840000000002	Fan	logHL
FC1(F)CN(Cc2nc(-c3ccc(CN4C(=O)N(CC(C)C)C(=O)C4)cc3)ccc2)CCC1	-0.9329299999999994	Fan	logHL
S(=O)(=O)(N(C)C)c1cc(N2CCC(N(c3cnccc3)c3ccc(C(F)(F)F)cc3)CC2)ccc1	-0.9519500099999998	Fan	logHL
O=C(N[C@H](C(=O)N[C@@H]1C(=O)N(C)CCc2c1cccc2)C)[C@@H](O)C(C)C	0.3979400000000001	Fan	logHL
Fc1ccc(Oc2ccc(C3=CN4C(=O)N(/C=C/5\ON=C(C)N\5)N=C4C=C3)cc2)cc1	0.32572099999999937	Fan	logHL
O=C(C(=O)c1cc(OC)c(OC)c(OC)c1)N1[C@H](C(=O)OC(CCCc2cnccc2)CCCc2cnccc2)CCCC1	0.041393001000000054	Fan	logHL
O=C([O-])C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)[O-])CSCc2cc3cc(c2)CSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@@H](CCC(=O)N)C(=O)N1)NC(=O)[C@H](CCC/[N+H]=C(\N)/N)NC(=O)[C@H](C)NC(=O)[C@H]1N(C(=O)[C@H](Cc2c4c([nH]c2)cccc4)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C)CSC3)CCC1	0.8450979999999999	Fan	logHL
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Clc1cc(/C=C/C(=O)N[C@@H]2c3[nH]c(-c4c(NCCC/C=C/C2)cc(NC(=O)OC)cc4)cn3)c(-n2nnnc2)cc1	-0.5477500000000001	Fan	logHL
Clc1c(CNC(=O)c2cnc(OCC(F)(F)F)cc2)ccc(S(=O)(=O)C)c1	0.20412000000000113	Fan	logHL
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FC(F)Oc1ccc([C@@]2(c3cc(OCCCCF)c(F)cc3)C(=O)N(C)C(N)=N2)cc1	-0.6320899999999994	Fan	logHL
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Clc1c(-c2ccc(CNC(=O)c3c(CC)[nH]c4[n+]3cc(Cl)cc4)cc2)cccc1	-0.1882199900000003	Fan	logHL
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Clc1c(NC(=O)NC(=O)CSc2c(C)nc3c(n2)cccc3)cccc1	0.1031190000000003	Fan	logHL
Clc1c(Cn2c(-c3ncc4nnn(-c5cc6NC(=O)Nc6cc5)c4c3)ccn2)ccc(C#N)c1	0.4248819999999993	Fan	logHL
Fc1c(OC)ccc(-c2cc3c(cc2)CN(C2CN(C#N)C2)C3)c1	-0.61083	Fan	logHL
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Clc1ccc(C(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c2cncnc2)cc1	-0.30103000999999974	Fan	logHL
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Fc1c(F)ccc(-c2cnc3[nH]c(-c4c(F)ccc(NC(=O)N5CCCC5)c4)nc3c2)c1	-0.5502099999999998	Fan	logHL
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Clc1cc(Oc2nn(CC3C(F)(F)CNCC3)c3ncnc(N)c23)ncc1	-0.0969099999999999	Fan	logHL
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[N+H2]([C@H](Cc1ccccc1)C)C	1.0791809999999997	Fan	logHL
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FC(F)(F)c1c(-c2c(C)cccc2)c2c(s1)ccc(COc1ccc([C@@H](C#CC)Cc3nnn[n-]3)cc1)c2	-0.698970000000001	Fan	logHL
S(=O)(=O)(N(COC)c1cc2S(=O)(=O)N=C(C3C(=O)N(CCC(C)C)N=C(c4sccc4)C3=O)Nc2cc1)C	-0.7368400000000006	Fan	logHL
FC(F)(F)CN1CCC(C)(n2c3c(nc2)cnc2[nH]ccc32)CC1	0.20412000000000113	Fan	logHL
Clc1cc2[n+H]ccc(NCCC[N+H2]Cc3oc(-c4ccccc4)cc3)c2cc1	-0.3979399999999999	Fan	logHL
O=C/1/C(=C/c2ccccc2)/CNC\C\1=C/c1ccccc1	-0.7062000000000003	Fan	logHL
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O([C@@H]([C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(=O)C)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4[C@](OC(=O)C)([C@H]3[C@H](OCc3ccccc3)[C@@](O)(C2(C)C)C1)CO4)C(=O)C(NC(=O)C(NC(=O)OCC1=C(C(=O)[O-])C2C(=O)[C@@H](NC(=O)Cc3ccccc3)C2[SH0](=O)C1)C)(C)C	0.8346110000000002	Fan	logHL
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FC(F)(F)c1cc(N2CCN(c3cc(F)c(C(=O)N[C@@H](C(=O)Nc4ccncc4)Cc4c5c([nH]c4)cccc5)cc3)CC2)ccc1	-0.8751699999999994	Fan	logHL
C([N+H]1CCC(n2c3c(nc2)cnc2[nH]ccc32)CC1)c1ccccc1	-0.0969099999999999	Fan	logHL
Clc1c(NC(=O)[C@H]2C[C@@H]([N+H3])CC2)cc2c(C(=O)NC=C2)c1	0.36492600000000047	Fan	logHL
S(=O)([O-])(=Nc1ccc(-c2[nH]c3ncnc(N[C@H](C)c4ccccc4)c3c2)cc1)C	0.03742599900000192	Fan	logHL
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Clc1c(COc2cc3OCC4(c3cc2)CC[N+H](CCC(=O)[O-])CC4)c(F)ccc1	0.925157	Fan	logHL
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Clc1c(C(F)(F)F)nc(N2[C@H](C(C)C)CN(c3cc(S(=O)(=O)C)c(F)cc3)CC2)nc1	-0.4993499999999997	Fan	logHL
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Fc1ccc(C2(CCC[N+H](C)C)OCc3c2ccc(C[N+H]2CCN(c4c(OC)cccc4)CC2)c3)cc1	-0.5659100000000006	Fan	logHL
Clc1sc2[nH]c(C(=O)N3CC[N+H](C)CC3)cc2c1	-0.053890000999999785	Fan	logHL
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O=C(N(CC[N+H](C)C)Cc1cc(OC)ccc1)c1sc2c(n1)ccc(-c1c[nH]nc1)c2	-0.6020599999999998	Fan	logHL
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Fc1cc2c(N(C(=O)c3cc4N(C(C)C(=O)N(C)c4cc3)C3CC3)CC2)cc1	-0.8751699999999994	Fan	logHL
Fc1cc(C[C@@H](N)C2=NC(=O)c3c(c(OC)cc(-c4c[nH]nc4)c3)N2)ccc1	-0.22184999999999983	Fan	logHL
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Clc1ccc(-c2n(C)c3c(c2C2CCCCC2)ccc(C(=O)NC(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)(C)C)c3)cc1	0.18098600000000106	Fan	logHL
O=C1C(N2C(=O)c3c(N)cccc3C2=O)CCC(=O)N1	0.3679150000000009	Fan	logHL
Clc1c(Oc2cc(c(O)cc2)-c2ccc(NC(=O)N)cc2)c(Cl)cc(NC(=O)CC)c1	-0.31578000000000006	Fan	logHL
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O=C(Nc1c(-n2cncc2)cccc1)c1cnc(-c2ccccc2)nc1	0.21748400000000015	Fan	logHL
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O=[N+]([O-])c1n(CCOC(=O)CN2CCC(CC)CC2)c(C)nc1	-0.11053000000000013	Fan	logHL
Clc1c([C@@H](NC(=O)c2ccc(-c3oc(-c4cc(F)c(C(F)(F)F)cc4)nn3)cc2)Cn2cncc2)ccc(Cl)c1	0.5356739999999995	Fan	logHL
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[SH0](=O)(C)c1cc(OC)c(-c2[nH]c3c(n2)cncc3)cc1	0.07918099999999967	Fan	logHL
Fc1c(F)cccc1[C@H]1Cc2c([C@H](OC(=O)N3CCC(N4C(=O)Nc5ncccc45)CC3)CC1)nccc2	-0.3979399999999999	Fan	logHL
OC1C[C@]2(C)[C@@H]3[C@H]([C@H]4[C@@](C)(C(n5cncc5)=CC4)CC3)CC[C@H]2C1	-0.7780599999999993	Fan	logHL
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[N+H3]Cc1sc(-c2ccccc2)cc1	0.1461279999999987	Fan	logHL
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C(N1CC[N+H](C2CCC2)CCC1)(c1n(Cc2ccccc2)nnn1)c1cc2c(n(C)cc2)cc1	-0.8239099999999997	Fan	logHL
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Fc1c(N2CCC(O)CC2)c2c3N([C@@H](C)CC2)C=C(C(=O)[O-])C(=O)c3c1	0.779596	Fan	logHL
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Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1	0.30103001000000057	Fan	logHL
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Fc1c(-c2scc(CCNC(=O)N(CC)CC)n2)ccc(F)c1	-0.8751699999999994	Fan	logHL
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Fc1c(-c2ccc(-c3c(C)c(C(=O)[O-])c4c(n3)ccc(F)c4)cc2)cccc1	0.5357160000000001	Fan	logHL
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Fc1c(F)cccc1[C@H]1[C@H]([N+H3])c2c([C@H](OC(=O)N3CCC(N4C(=O)Nc5ncccc45)CC3)CC1)nccc2	0.1408220000000003	Fan	logHL
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FC(F)(F)c1ccc(NC(=O)NC2CCN(C(=O)C(CC)C)CC2)cc1	-0.4517900000000004	Fan	logHL
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O=C([O-])CC1(C[N+H3])CCCCC1	0.7180859999999998	Fan	logHL
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O(C)c1cc(Oc2cc3c(N4C(=O)NN=C4C(N)C3)cc2)ccc1	0.27875399999999995	Fan	logHL
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Fc1c(C)ccc(NC(=O)c2cc3N(C(C)C(=O)N(C)c3cc2)C2CC2)c1	-0.31578000000000006	Fan	logHL
Clc1c(-c2ccc(NC(=O)OC)cc2)cc([C@@H](NC(=O)/C=C/c2c(-n3nnnc3)ccc(Cl)c2)Cc2ccc(F)cc2)nn1	-0.47715999999999986	Fan	logHL
Fc1c(F)ccc(C2C(=O)N(CCCOC)c3c(O2)ccc(-c2c(N)nc(N)nc2CC)c3)c1	-0.7780600200000012	Fan	logHL
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Clc1c(-c2c(OC)nc(NC(CC)CC)c(CC)n2)ccc(OC(F)F)c1	0.301029999999999	Fan	logHL
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Fc1c(c(F)cc(NC(=O)C2COc3c(cc(OC)cc3)C2)c1)-c1c[nH]nc1	-0.4164600000000003	Fan	logHL
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Cc1nc(-c2cnccc2)sc1	-0.22184999999999983	Fan	logHL
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Clc1c[n+]2c(C(=O)NCc3cc4c([nH]cc4)cc3)c(CC)[nH]c2cc1	-0.8335699999999997	Fan	logHL
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FC(F)(F)c1ccc(-c2nnn(-c3cc(C(=O)[O-])cc(-c4ccc(C56CC[N+H](CC5)CC6)cc4)c3)c2)cc1	0.50515	Fan	logHL
Fc1cc(F)cc(N2CC3(C(CNc4ccc(F)cc4)CN(C(=O)CC4=CNC(=O)C=C4)C3)C2)c1	-0.4559300000000005	Fan	logHL
Clc1c(CNc2nc(NC3CC[N+H2]CC3)c(C(=O)NC3CC[N+H](C)CC3)cn2)cc(Cl)cc1	-0.19839000000000023	Fan	logHL
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Clc1c(F)cc(Nc2nc(NCCN3CC[N+H](C)CC3)c3c(n2)cccc3)cc1	0.10822700000000084	Fan	logHL
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O(C)c1cc2NC(=O)CN(c3nc(C)nc4c3cccc4)c2cc1	-0.03928999999999993	Fan	logHL
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FC(F)(F)CC(c1c(-c2ccccc2)[nH]c2c1ccc(C)c2)c1sccc1	0.2552730000000003	Fan	logHL
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Fc1c(-c2sc(Nc3nc(C)ccc3)c(C(=O)N)c2)cccc1	-0.4993499999999997	Fan	logHL
FC(F)(F)c1cc(NC=2n3ncnc3N=C(C)C=2)ccc1	0.0	Fan	logHL
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O=C([O-])c1c(C)c2c(s1)ccc(NC(=O)[C@@]1(NC(=O)c3cc4n(C)c(c(C5CCCCC5)c4cc3)-c3ncccc3)C[N+H2]CCC1)c2	0.19033199999999864	Fan	logHL
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Clc1c(C)cc(S(=O)(=O)/N=C(/N=NCC#Cc2ccccc2)\N)c(SCc2cc(C)ccc2)c1	-0.055910000000000175	Fan	logHL
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Fc1c(Nc2scc(-c3cc(OC)ccc3)n2)cccc1	-0.8642299800000007	Fan	logHL
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FC(F)(F)c1ccc(N(c2cnccc2)C2CCN(C(C(=O)C)CC)CC2)cc1	-0.7328300000000011	Fan	logHL
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Clc1c([C@]2(C)O[C@H](COc3ccc(N4CC[N+H2]CC4)cc3)CO2)ccc(Cl)c1	-0.07314000000000002	Fan	logHL
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Fc1c(C(=O)N[C@@H](C(=O)Nc2ccncc2)Cc2c3c([nH]c2)cccc3)ccc(N2CCN(c3cc(F)ccc3)CC2)c1	-1.0	Fan	logHL
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Clc1c(F)c(-n2c(C)c(C(=O)N[C@@H]3c4nccc(-c5c(NC(=O)[C@H](C)CCC3)cc(NC(=O)OC)cc5)c4)cn2)ccc1	0.1303339999999995	Fan	logHL
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Fc1cc(C(=O)NCCc2scc(-c3cc(F)ccc3)n2)ccc1	-0.3979399999999999	Fan	logHL
Clc1c(Cl)cc(N2CCN(C(=O)Nc3sc(Cl)cn3)CC2)cn1	0.0670710000000004	Fan	logHL
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FC(F)(F)c1cnc(N2CCC(N(c3cncnc3)c3ccc(C(F)(F)F)cc3)CC2)cc1	-0.029979999999999934	Fan	logHL
Clc1c(-c2c(CC)nc(NC(COC)COC)c(CC)n2)ccc(Cl)c1	-0.8239099999999997	Fan	logHL
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Fc1ccc(N2CCN(C[C@@H]3N(Cc4ccccc4)C(=O)CN(C(=O)c4[nH]c5c(c4)cc(OC)cc5)C3)CC2)cc1	-0.3403700000000001	Fan	logHL
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Fc1c(NC(=O)C2COc3c(cccc3)C2)ccc(-c2c[nH]nc2)c1	-0.17606999999999973	Fan	logHL
O=C(N([C@H](C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)NCc1ncccc1)C(C)C)CC1CCCCC1)Cc1[nH]cnc1)C)[C@@H](NC(=O)CC([N+H3])(C)C)Cc1ccccc1	0.13576899999999847	Fan	logHL
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FC1(F)CCC(NC(=O)CCCCCc2ccccc2)CC1	-0.769549999999999	Fan	logHL
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Clc1c(-c2c(C[N+H3])c3nc[nH]c3cc2)ccc(Cl)c1	0.3324380000000001	Fan	logHL
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Clc1c(Cl)ccc2Nc3c(C(=O)c12)ccc(OCC[N+H](CCC)CCC)c3	-0.7368400000000006	Fan	logHL
Fc1ccc(N=S2(=O)CCCCC2)cc1	0.301029999999999	Fan	logHL
S(=O)(=O)(NC(=O)OCC1CC1)c1c(-c2cc(Cn3cncc3)ccc2)cc(CC(C)C)s1	-0.804930000000001	Fan	logHL
Fc1c2c(ccc(C=3NC(=O)C(C(/C=C\4/C(=O)[N-]C(=O)O/4)Cc4ccccc4)=CC=3)c2)ccc1	0.11294000000000014	Fan	logHL
FC(F)(F)c1cc(C(F)(F)F)cc([C@H]2[C@H](C3CC(=O)CC(=O)C3)C2)c1	0.028164000000000057	Fan	logHL
O=C(Nc1c(OC2CC[N+H](C)CC2)cc(-c2c[nH]nc2)cc1)[C@@H]1NCc2c(cc(OC)cc2)C1	0.23879899999999912	Fan	logHL
FC(F)(F)C1CCC(N[S+]2(=O)CCCCC2)CC1	-0.06213000000000017	Fan	logHL
Clc1ccc(C2(O)CC[N+H](CCCC(=O)c3c(F)c(F)ccc3)CC2)cc1	-2.16539	Fan	logHL
S(=O)([O-])(=NN1C(=O)N(CCc2ccc(OC)cc2)C(c2ccc(OCCOC)cc2)C1)C	-0.3010299999999999	Fan	logHL
O=C(Nc1cc2c(n(C)c(C(=O)N)c2)cc1)C(NC(=O)c1cc2n(C)c(c(C3CCCCC3)c2cc1)-c1ncccc1)(C)C	-0.4559299899999995	Fan	logHL
S(=O)(=O)(c1cc(-c2cnc(NC(=O)c3cnc(C)nc3)cc2)ccc1)C1CC1	0.3816559999999993	Fan	logHL
S(=O)(=O)(C)N1CCC(n2c3c(nc2)cnc2[nH]ccc32)CC1	0.342423	Fan	logHL
Clc1ccc(N2[C@H](C(=O)Nc3noc(C(C)(C)C)c3)CCC2)cc1	-0.39794001000000045	Fan	logHL
O=C(NC1C(=O)N2C(C(=O)OCOC(=O)C3=CN(C)C=CC3)C(C)(C)SC12)Cc1ccccc1	-0.5767500000000008	Fan	logHL
O=C(N[C@@H]1C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC/[N+H]=C(\N)/N)C(=O)N[C@@H](Cc2c3c([nH]c2)cccc3)C(=O)N[C@H](C(=O)[O-])CCCCNC(=O)C1)[C@@H](NC(=O)C)CCCC	0.30103001000000057	Fan	logHL
O=C(Nc1c(OCCOC)cc(-c2c[nH]nc2)cc1)[C@@H]1NCc2c(cc(OC)cc2)C1	-0.14465999999999976	Fan	logHL
Clc1c(N2c3c(ccc(C#CC(O)(C)c4sccn4)c3)CC2)nc(N)nc1	-0.24740999999999988	Fan	logHL
Fc1ccc(-n2c(C)c(C(=O)Nc3nc(C)ccc3)nc2C)cc1	-0.13471999999999984	Fan	logHL
S(CN1S(=O)(=O)c2c(c(CCC)c(OC)c(OC)c2)C1=O)c1n(-c2ccccc2)nnn1	-0.20993000000000003	Fan	logHL
O=C(NCC)Nc1ncc(C(=O)Nc2cc(C)ccc2)c(Nc2cc(C)ccc2)c1	-0.11536999999999986	Fan	logHL
O=C1N(CC(C)C)C(=O)CN1Cc1ccc(-c2nc(C[N+H]3CCCCC3)ccc2)cc1	-0.3979399999999999	Fan	logHL
Clc1c([C@@H](NC(=O)c2ccc(-c3oc(-c4ncccc4)nn3)cc2)Cn2cncc2)ccc(-c2ccc(F)cc2)c1	-0.029979999999999934	Fan	logHL
S(CC=C)CC=1c2c(NC(C)(C)C=1)ccc(-c1c(OC)ccc(F)c1)c2	-0.698970000000001	Fan	logHL
Brc1ccc(NC(=O)N[C@H](C(=O)Nc2cnccc2)CC2CC2)cc1	0.18098600000000106	Fan	logHL
Fc1c(OCc2c(F)cc(F)cc2)ccc(-c2cc(F)c(C(=O)N[C@@H](C(=O)Nc3ccncc3)Cc3c4c([nH]c3)cccc4)cc2)c1	-0.38018000000000024	Fan	logHL
FC(F)(F)COc1ncc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc1	-0.19839000000000023	Fan	logHL
O=C(N)c1c(n(-c2c3c(nccc3)ccc2)nc1)C1CC1	0.2631620000000002	Fan	logHL
Clc1c(-c2c(CC)nc(NC(CC)CC)c(C)n2)ccc(Cl)c1	-0.3467900000000001	Fan	logHL
S(CC1=C(C(=O)[O-])N2C(=O)[C@@](OC)(NC(=O)C(C(=O)[O-])c3ccc(O)cc3)[C@H]2OC1)c1n(C)nnn1	0.4623979999999994	Fan	logHL
S(=O)([O-])(=Nc1cc2S(=O)(=O)C=C(C3C(=O)N(CCC(C)C)N=C(c4ccccc4)C3=O)Nc2cc1)C	-0.22184999999999983	Fan	logHL
Clc1c[n+]2c(C(=O)NCc3cc4nc(C)oc4cc3)c(CC)[nH]c2cc1	-0.27027000000000023	Fan	logHL
O=C(Nc1cc2[nH]c3c(c2cc1)cccc3)Cc1ccc(-c2cc(C)ncc2)cc1	-0.14465999999999976	Fan	logHL
O=C([O-])[C@@H]1CC=C(C=2C(C)(C)[C@H]3[C@@](C)([C@@H]4[C@](C)([C@@]5(C)[C@@H]([C@H]6[C@H](C(=C)C)CC[C@]6([N+H2]CCN6CCS(=O)(=O)CC6)CC5)CC4)CC3)CC=2)CC1	-0.014709999999999956	Fan	logHL
O=C(C)N1C[C@H]2N(CC1)CCCc1c(C)c3C(=O)CC(C)(C)Cc3n1-c1cc(c(C(=O)N)cc1)NC2	-0.6320899999999994	Fan	logHL
O=C(Nc1ccncc1)[C@@H](NC(=O)c1ccc(OC)cc1)Cc1c2c([nH]c1)cccc2	-0.8751699999999994	Fan	logHL
Clc1ccc(N(c2cnccc2)C2CCN(C(=O)c3ccccc3)CC2)cc1	-0.6813099999999991	Fan	logHL
FC1(F)Oc2c(N(C#N)C1)cc(-c1ncnc3[nH]cc(CCOC)c13)cc2	0.2552730000000003	Fan	logHL
S(=O)([O-])(=Nc1cc(c(Oc2c(F)cc(F)cc2)cc1)-c1n2c(c(C)c1)C(=O)NC=C2)C	-0.013989999999999843	Fan	logHL
O(C)c1c(OC)ccc(-c2ccc(CNc3c(C)nc4C(N5CCOCC5)=NC=Cn34)cc2)c1	-0.5171300000000005	Fan	logHL
P(=O)(OC[C@@H]1[C@@H](O)[C@](F)(C)[C@H](N2C(=O)NC(=O)C=C2)O1)(Oc1ccccc1)N[C@H](C(=O)OC1CCCCC1)C	0.1461279999999987	Fan	logHL
Clc1ccc(C2(O)CC[N+H](CCCC(=O)c3c(C)cccc3)CC2)cc1	-1.773920000000001	Fan	logHL
O=C(N[C@H](C(=O)N)Cc1ccccc1)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CCC1)Cc1ccccc1	-0.0538900000000001	Fan	logHL
S(C(F)(F)F)c1ccc(COc2cc3Nc4c(c(F)cc(F)c4)C(=O)c3cc2)cc1	-0.33095999999999953	Fan	logHL
O=C(N)c1nn(-c2ccc(OC)cc2)c2C(=O)N(c3ccc(C4([N+H2]C)CC4)cc3)CCc12	0.38614200000000076	Fan	logHL
Fc1cc2c(cc(-c3c(-c4ccncc4)cc(N4CC[N+H](C)CC4)nn3)cc2)cc1	-0.07919999999999981	Fan	logHL
Brc1sc2c(n(Cc3ccc(OC)cc3)c(C(=O)NC3[C@H]4CC(C(=O)NCCC)C[C@@H]3CCC4)c2)n1	-0.06213000000000017	Fan	logHL
O=C([O-])Cc1c(OCCC2C(=O)N(CCCCC(=[N+H][O-])C)c3c(O2)cccc3)cccc1	0.3921690000000008	Fan	logHL
O=C(N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)/C(=N\OC)/c1nc(N)sc1	0.3222189999999994	Fan	logHL
O=C(N[C@@H](C(C)C)c1nnn(C2(C#N)CC2)c1)c1cscc1	0.1303339999999995	Fan	logHL
S(=O)(=O)(CC[C@H](NC(=O)c1cscc1)c1nnn(C2(C#N)CC2)c1)C	0.0	Fan	logHL
FC(F)Oc1c(CC(N2CC[N+H2]CC2)c2ccccc2)cccc1	-0.014730000000000193	Fan	logHL
S(C(=O)c1ccccc1)CCNC(=O)CC[C@H](N)C(=O)OCCCC	-0.7780599999999993	Fan	logHL
O=C([O-])/C=C/c1ccc(NC(=O)C2(NC(=O)c3cc4n(C)c(c(C5CCCC5)c4cc3)-c3ncccc3)CCCC2)cc1	0.20412000000000113	Fan	logHL
Clc1c(C(C)(C)C)ccc(N2[C@@H]([C@@H](CC(=O)[O-])c3c(C2=O)cc(F)cc3)c2cc3OCCOc3cc2)c1	0.014099999999999913	Fan	logHL
Clc1c(-c2n(-c3ccc(Cl)cc3)c3ncnc(N4CCC(NC(=O)Nc5c(F)cccc5)(C)CC4)c3n2)cccc1	0.10822700000000084	Fan	logHL
O=C(Nc1ccc(OC)cc1)CC(C)(C)c1c(OC(=O)C)cc(OC)cc1OC	-0.06213000000000017	Fan	logHL
O=C(Nc1ccc(O)cc1)C	0.3979400100000007	Fan	logHL
O=C([O-])/C=C/c1c(OCC)cc(NC(=O)C2(NC(=O)c3cc4n(C)c(c(C5CCCC5)c4cc3)-c3nccnc3)CCC2)cc1	-0.11536999999999986	Fan	logHL
Clc1c(N2CC[N+H](C[C@@H]3[C@@H](c4ccccc4)C3)CC2)ccc(Cl)c1	-0.4993500100000005	Fan	logHL
O=C([O-])CC[C@@H](C)[C@@H]1[C@]2(C)[C@H]([C@@H]3[C@@H](O)C[C@H]4[C@@](C)([C@H]3CC2)CC[C@@H](O)C4)CC1	0.2329959999999988	Fan	logHL
Clc1c(C[C@H](Nc2ncnc3n([C@H]4[C@H](O)[C@H](O)[C@@H](C(=O)NCC)C4)ccc23)CC)scc1	0.12385200000000116	Fan	logHL
[N+H2](CC1(c2ccc(-c3ccccc3)cc2)CCCCC1)C	0.09690999999999839	Fan	logHL
C(N1CC[N+H](C2CCC2)CCC1)(c1n(Cc2ccccc2)nnn1)c1ccc(N2CC[N+H](C)CC2)cc1	-0.4164600000000003	Fan	logHL
Clc1c(-c2n(-c3ccc(Cl)cc3)c3ncnc(N4CCC(NC(=O)Nc5c(F)cccc5)CC4)c3n2)cccc1	0.20870999999999876	Fan	logHL
Clc1c(-c2c([C@H](OC(C)(C)C)C(=O)[O-])c(C)nc(c2C)-c2cc(C)c(C)cc2)ccc2OCCNc12	0.23044901000000093	Fan	logHL
O=C(NCCC1C[N+H2]CCC1)c1cc(CNC(=O)c2cc(OC)c(OC)cc2)ccc1	0.36492600000000047	Fan	logHL
S(=O)(=O)(Cc1ccc(F)cc1)c1n(CC#C)c(c(-c2ccccc2)n1)-c1ccccc1	-0.4993499999999997	Fan	logHL
Clc1cc2c(O[C@H]3CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@H](C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4)C3)ncc(OC)c2cc1	0.301029999999999	Fan	logHL
Ic1cc(F)c(Nc2n(C)c(C(=O)C)cc2C(=O)NOC(CO)CO)cc1	0.17609099999999944	Fan	logHL
Clc1ccc(-c2onc(COc3cc4c(N5CC[N+H](C)CC5)cccc4cc3)n2)cc1	-0.43568999999999947	Fan	logHL
O=C([O-])C[C@H]1OB(O)[C@@H](NC(=O)Cc2sccc2)CC1	0.10890300000000001	Fan	logHL
Clc1cc(CN(C(=O)c2ncn(C)c2)CC2[C@H]3[C@@H]2C[N+H](CC)C3)ccc1	0.022015999999998658	Fan	logHL
O=C([O-])c1n(Cc2nc(-c3ccccc3)on2)c2c(c(-c3c4c(ccc3)cccc4)[n+H]cc2)c1	0.0542300010000004	Fan	logHL
Brc1cc(F)c(Nc2n(C)c3C(=O)CCCc3c2C(=O)NOC[C@H](O)CO)cc1	0.15136999999999964	Fan	logHL
FC(F)(F)C1CCN(C[C@@H]2N(Cc3ccccc3)C(=O)CN(C(=O)c3[nH]c4c(c3)cc(OC)cc4)C2)CC1	-0.2662399999999998	Fan	logHL
O([C@H](C(=O)[O-])c1c(c(C)c(-c2ccc(C)cc2)nc1C)-c1cc2c(OCCC2)cc1)C(C)(C)C	-0.14465999999999976	Fan	logHL
Fc1c(-c2ncc(Cc3cc(O)cnc3)cc2)cccc1	-0.4559300000000005	Fan	logHL
O=C([O-])/C=C/c1c(OCC)cc(NC(=O)C2(NC(=O)c3cc4n(C)c(c(C5CCCC5)c4cc3)-c3cn(C)nc3)CCC2)cc1	-0.13471999999999984	Fan	logHL
S(=O)(=O)(N(CC(=O)[O-])c1ncc(N(S(=O)(=O)c2ccc(OC)cc2)CC(F)F)c2c1cccc2)c1ccc(OC)cc1	0.20870999999999876	Fan	logHL
S(=O)(=O)(C)c1cc(Oc2cc(-n3c4c(c(C(F)(F)F)ccc4)nc3)ccc2)ccc1	-0.3010299999999999	Fan	logHL
S(CC=1OC=C(OC(=O)C(C)(C)C)C(=O)C=1)c1sc2c(n1)cccc2	-0.7447300000000007	Fan	logHL
S(=O)(=O)(NC1(C#N)CC1)c1c2c(c(-c3c(CC4CCCCC4)nc(C(=O)NCC(O)(C)C)s3)cc1)cccc2	-0.3467900000000001	Fan	logHL
Clc1c(C(=O)N2C[C@@H](O)C3(OCC4(CO3)CC4)CC2)nn2C(C(F)(F)F)=CC(C3CC3)=Cc12	-0.07919999999999981	Fan	logHL
O(C)c1cc2c(N(c3nc(C)nc4c3cccc4)CCC2)cc1	-0.37696000000000024	Fan	logHL
O=C(Nc1cc2c(cc1)CCC2)COc1c2c(nc(C)c1)ccc(OC)c2	-0.7099699999999998	Fan	logHL
O=C(CC#N)N1C[C@H](N(C)c2ncnc3[nH]ccc23)[C@H](C)CC1	0.3489529999999997	Fan	logHL
S(=O)(=O)(N1CCN(C)CC1)c1ccc(-c2cc(c(N)nc2)-c2cnc(OC)cc2)cc1	-0.08709000100000006	Fan	logHL
Clc1c(C(F)(F)F)cc(CC(=O)Nc2c3c(C(=O)N([C@@H](CO)C)C=C3)ccc2)cc1	0.0	Fan	logHL
Fc1c(C[N+H]2CCCCC2)nc(-c2ccc(CN3C(=O)N(CC)C(=O)C3)cc2)cc1	0.16136799999999965	Fan	logHL
S(=O)(=O)(N1[C@H](C)CN(c2c(C(F)(F)F)cc(F)cc2)CC1)c1ccc(C#N)cc1	-0.5228799999999998	Fan	logHL
O(C)c1c(-c2cn(C)nc2)cc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1	-0.00731000000000004	Fan	logHL
Clc1c(COc2cc3OCC4(c3cc2)C[N+H](CCC(=O)[O-])CCC4)c(CC)ccc1	0.8335930000000003	Fan	logHL
O=C(NCCCCCCCNC(=O)[C@@]12[C@H]([C@H](C(=C)C)CC1)[C@@H]1[C@](C)([C@@]3(C)[C@@H]([C@]4(C)[C@H](C(C)(C)[C@@H](O)CC4)CC3)CC1)CC2)C	-0.3719200000000001	Fan	logHL
O=C(Nc1c(-n2cncc2)cccc1)c1sc(-c2ccccc2)nc1	-0.3010299999999999	Fan	logHL
O=C([O-])CCNC(=O)[C@@]12[C@H]([C@H](C(=C)C)CC1)[C@@H]1[C@](C)([C@@]3(C)[C@@H]([C@]4(C)[C@H](C(C)(C)C(c5ccc(C(=O)[O-])cc5)=CC4)CC3)CC1)CC2	0.2748499999999993	Fan	logHL
S(=O)(=O)(c1c(Cc2c(C)n(CC(=O)[O-])c3c2C(=O)N(C(C)C)CC3)cccc1)c1ccccc1	0.4149730000000005	Fan	logHL
O=S1(=O)N=C(C2C(=O)N(CCC(C)C)N=C(c3sccc3)C2=O)Nc2c1cc(-c1conc1)cc2	-0.3010299999999999	Fan	logHL
S(=O)(=O)(/N=C\1/C(Oc2c(OC)cccc2)=C(OCCO)NC(c2cc(-c3nn[n-]n3)ncc2)=N/1)c1ncc(C)cc1	0.4149730000000005	Fan	logHL
FC(F)(F)OCCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2c1cc(-c1c(N)nc(N)nc1CC)cc2	-0.2867599999999996	Fan	logHL
N(c1n[nH]c(-c2sccc2)c1)c1ccc(N2CC[N+H](C)CC2)cc1	-0.0014399999999998236	Fan	logHL
O=C(N(C)c1cc(OC)ccc1)c1sc(-c2cc(OC)ccc2)cc1	-0.5477500000000001	Fan	logHL
O=C(NCc1ccccc1)c1c(C(=O)N2CCCC2)cccc1	-0.03776999999999977	Fan	logHL
O=C(OCCOC(=O)CN1CCOCC1)C(C)c1cc2c(cc(OC)cc2)cc1	-0.47716001	Fan	logHL
[SH0](=O)(CC(=O)Nc1ccc(C#N)cc1)c1nc(Nc2c(C)cc(/C=C/C#N)cc2C)c2c(n1)cc(OC)c(OC)c2	0.1357689899999994	Fan	logHL
O=C([O-])/C=C/c1ccc(NC(=O)C2(NC(=O)c3cc4n(C)c(c(C5CCCCC5)c4cc3)-c3ncccc3)CCC2)cc1	-0.07919999999999981	Fan	logHL
O=C(NC(=[N+H2])N)c1c(n(-c2c(C)ccc3ncccc23)nc1)C1CC1	0.301029999999999	Fan	logHL
P(=O)(Oc1ccccc1)(N[C@H](C(=O)OCC1CCC1)C)CO[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)C(F)=C1	0.29181299999999927	Fan	logHL
S(=O)(=O)(N1CCC(O)CC1)c1c(F)cc(N)c(C(=O)Nc2cc(F)c(F)cc2)c1	0.09342200000000048	Fan	logHL
O(C)c1c(OC)cc(-c2nccc3[nH]c(-c4cc5[nH]ccc5cc4)nc23)cc1OC	-0.027660000000000122	Fan	logHL
Fc1cc(-c2cc(CC(=O)[O-])ccc2)cc(C2(C(C)C)C(C#N)=C(N)Oc3n[nH]c(C)c23)c1	0.42324599999999946	Fan	logHL
Clc1cc2c(C3=CC[N+H](CCCCN4C(=O)C(c5ccc(C)cc5)=C5N(C4=O)C=CC=C5)CC3)c[nH]c2cc1	0.1501420000000008	Fan	logHL
O=C(OC)[C@@H](NC(=O)CCCC[C@H]1SSCC1)Cc1cc(O)c(O)cc1	0.21218799999999946	Fan	logHL
O=C1N(Cc2c(C#N)cccc2)C(N2C[C@H]([N+H3])CCC2)=[N+H]C=C1c1ccccc1	0.0670710000000004	Fan	logHL
Fc1ccc(N2C[C@@H](C)N(C(=O)Oc3cc(N4CCS(=O)(=O)CC4)ccc3)CC2)cc1	-0.6020599999999998	Fan	logHL
O=C(OC)[C@@H](N)Cc1ccc(O[P@@]2(=O)O[C@@H](C(=O)NCCC(=O)OC)C(C)(C)CO2)cc1	-0.3010299999999999	Fan	logHL
FC(F)(F)Cn1c(-c2c3C(N)=NC=Nn3c(-c3cc(N4C(=O)C(C)(C)N(C(=O)C)CC4)ccc3)c2)ccn1	-0.022280000000000206	Fan	logHL
Clc1cc2c(O[C@H]3CN(C(=O)[C@@H](NC(O[C@@H](C(F)(F)F)C)=O)C4CCC4)[C@H](C(=O)N[C@@]4(C(=O)NS(=O)(=O)C5CC5)[C@H](C5CC5)C4)C3)ncc(OC)c2cc1	0.26717200000000013	Fan	logHL
P(=O)(OP(=O)(OCc1ccc(OC(=O)CCCCCCCCC)cc1)[O-])(OC[C@H]1O[C@@H](N2C(=O)NC(=O)C(C)=C2)C=C1)[O-]	-0.07919999999999981	Fan	logHL
Clc1cc(C(N)C2=NC(=O)c3c(N2)ccc(-c2c[nH]nc2)c3)ccc1	-0.11536999999999986	Fan	logHL
O=C(Nc1noc(C(C)(C)C)c1)[C@H]1N(C(=O)c2ccccc2)CCCC1	-0.1653900000000001	Fan	logHL
Clc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N3CC(O)(C)COCC3)c(F)cc2)c1	0.10822700000000084	Fan	logHL
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C(N1CC[N+H](C2CCC2)CCC1)(c1n(Cc2ccccc2)nnn1)c1ccc(Cn2nccc2)cc1	-0.7368400000000006	Fan	logHL
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Oc1c(C(N2Cc3c(cccc3)CC2)c2n(C(C)(C)C)nnn2)cccc1	-0.9329299999999994	Fan	logHL
O=C(Nc1ncc(-c2nccnc2)cc1)CCc1ccc(-c2cc(C)ncc2)cc1	-0.4559300000000005	Fan	logHL
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Clc1ccc(-c2c(C(C[N+](=O)[O-])c3sccc3)c3c([nH]2)cc(C)cc3)cc1	-0.3943699999999998	Fan	logHL
S(Cc1ccc(OCc2ccccc2)cc1)c1[n+H]c2c([nH]1)cc(OC)cc2	-0.5659100000000006	Fan	logHL
OC(CCC[C@@H](C)[C@@H]1[C@]2(C)[C@H]([C@@H](Nc3ccc(O)cc3)CCC2)CC1)(C)C	-0.2867599999999996	Fan	logHL
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Clc1c(C)cc(S(=O)(=O)/N=C(/N=NCC#Cc2ccccc2)\N)c(SCc2c(C)cccc2)c1	-0.06448999799999997	Fan	logHL
Fc1c2NC(=O)[C@@H](NC(=O)c3[nH]c(Cc4ccccc4)nn3)CCc2cc(F)c1	0.21748400000000015	Fan	logHL
O=C([O-])C(C)c1ccc(N2C(=O)c3c(cccc3)C2)cc1	0.324281999999999	Fan	logHL
FC(F)(F)c1cc(CN(C(=O)C2CC2)CC)c(-c2nn(CC(=O)[O-])c3c2cccc3)cc1	0.20412000000000113	Fan	logHL
O=C(N[C@H](C(=O)NCc1ccc(C(=[N+H2])N)cc1)CCCC[N+H3])[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CCC/[N+H]=C(\N)/N)C(C)C	0.2304489999999994	Fan	logHL
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Fc1c(N2CCC([N+H]3CCN(c4c5ncccc5cc(OC)c4)CC3)CC2)c2ncccc2cc1	-1.30103	Fan	logHL
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O(C)c1c(Nc2scc(-c3ncccc3)n2)cccc1	-0.8386300000000007	Fan	logHL
Cc1c(-c2cc3[nH]c(C4COc5c(cccc5)C4)nc3cc2)cn[nH]1	-0.3010299999999999	Fan	logHL
N(CCNc1nc(N)ncc1)(C)c1nc(N)nc(NCC(C)C)c1	0.226084000000001	Fan	logHL
O=C(Nc1ccc(OC(C)C)cc1)N1CCN(c2ncnc3c2cc(OC)c(OCCC[N+H]2CCC(C)CC2)c3)CC1	0.24723699999999987	Fan	logHL
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Fc1c(F)cc(CN(O)C(=O)C(CC)(C)C)cc1F	0.041392999999998195	Fan	logHL
Clc1ccc(C2(O)CC[N+H](CCCC(=O)c3cc(F)cc(F)c3)CC2)cc1	-1.8804100000000006	Fan	logHL
P(=O)(OP(=O)(OCc1ccc(OC(=O)CCCCCCC)cc1)[O-])(OC[C@@H]1[C@@H](N=[N+]=[N-])C[C@H](N2C(=O)NC(=O)C(C)=C2)O1)[O-]	0.21748400000000015	Fan	logHL
Fc1c(F)ccc(OCCCn2c3c(c4c2CCCC4)cc(-c2onc(C)n2)cc3)c1	-0.43568999999999947	Fan	logHL
Fc1cc2c(OCC(C(=O)Nc3cc(OC)c(-c4c[nH]nc4)cc3)C2)cc1	-0.33095999999999953	Fan	logHL
Fc1nc(Oc2ccc(Cc3noc(-c4c(N)nccc4)c3)cc2)ccc1	-0.14465999999999976	Fan	logHL
FC(F)(F)C1(c2ncc(-c3ncc(C#N)cc3)cc2)CC1	0.2631620000000002	Fan	logHL
S(CCCn1c2c(c3c1CCCC3)cc(-c1onc(C)n1)cc2)c1cc(F)c(F)cc1	-0.3467900000000001	Fan	logHL
[N+H](C/C=C/c1ccc(-c2ccccc2)cc1)(Cc1c2c(oc1)cccc2)C	-0.07314000000000002	Fan	logHL
O=C(N1C[C@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)C1)c1ccc(OCC2CC2)cc1	-0.24665000000000029	Fan	logHL
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O=C([O-])c1c(n(-c2c3c(nccc3)ccc2)nc1)C1CC1	0.301029999999999	Fan	logHL
O=C(Oc1c2OC3C(OC(=O)C)C=CC4C53c2c(cc1)CC4[N+H](C)CC5)C	0.3979400100000007	Fan	logHL
O=C(Nc1onc(C(C)(C)C)c1)[C@H]1N(c2ccc(C#N)cc2)C(=O)CC1	0.18098600000000106	Fan	logHL
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O=C1N(CCC[N+H3])C=2c3c(C(=O)C=2c2c1cc(N)cc2)cccc3	0.33585900000000046	Fan	logHL
FC(F)(F)CC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1	-0.39253999999999994	Fan	logHL
Clc1ccc(C2(O)CC[N+H](CCCC(=O)c3cc(F)c(F)cc3)CC2)cc1	-1.9030900000000015	Fan	logHL
Nc1nc(CCC(C)C)cc(N2CC[N+H](C)CC2)n1	0.007320999999999103	Fan	logHL
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O=C([O-])[C@@H](C)c1cc-2c(C)ccc-2c(C)cc1	0.6020600000000002	Fan	logHL
Fc1c2nc(N)c(O[C@@H](C)c3c(-n4nccc4)ccc(C(=O)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)OCC=C)O4)c3)cc2cc(F)c1	0.33905400000000024	Fan	logHL
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Fc1ccc(Nc2nc3N(C(=O)C(C)(C)c3cn2)C2CCN(C(=O)C)CC2)cc1	-0.07058000000000018	Fan	logHL
O=C(c1oc(-c2ncccc2)cn1)C1Cc2c(cc(OCc3ccccc3)cc2)CC1	-0.698970000000001	Fan	logHL
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[N+H](CCc1c2c([nH]c1)ccc(Cn1ncnc1)c2)(C)C	0.342423	Fan	logHL
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FC(F)(CCCC)C1(O)OC2C(C(CCCCCCC(=O)[O-])C(=O)C2)CC1	0.060697801000000315	Fan	logHL
P(=O)(Oc1ccccc1)(N[C@H](C(=O)OCC1CC1)Cc1ccccc1)CO[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)C(F)=C1	-0.17606999999999973	Fan	logHL
S(c1c(OC)cccc1)c1c2c(C(=O)N(C3C(=O)NC(=O)CC3)C2)ccc1	-0.2730300099999999	Fan	logHL
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FC(F)CN1C(=O)N(Cc2ccc(-c3nc(C[N+H]4CCCCC4)ccc3)cc2)CC1=O	0.19948100000000019	Fan	logHL
S(=O)(=O)(C)c1ccc(-c2cc(c(N)nc2)-c2cc(C(F)(F)F)c(C)cc2)cc1	0.09690999999999839	Fan	logHL
S(=O)(=O)(N)c1ccc(C(C(=O)Nc2sc3nc(OC)ccc3n2)CC2CCCC2)cc1	-0.4145399999999995	Fan	logHL
Brc1cc2/C(=[N+H]/c3ccc(C(=O)NO)cc3)/c3c(Nc2cc1)cccc3	-0.19996999999999973	Fan	logHL
FC(F)(F)CC(CC1CC1)c1c(-c2ccccc2)[nH]c2c1ccc(C)c2	0.09342200000000048	Fan	logHL
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O=C(Oc1cc(N2CCS(=O)(=O)CC2)ccc1)N1CCC(c2ccc(OC)cc2)CC1	-0.6020600199999999	Fan	logHL
FC(F)(F)C(O)C(c1c(-c2ccccc2)[nH]c2c1cccc2)c1ccccc1	-0.1826299999999997	Fan	logHL
O=C1N(CCC)C(=O)CN1Cc1ccc(-c2nc(C[N+H]3CCCCC3)ccc2)cc1	-0.10607000000000011	Fan	logHL
O=C(N(N=Nc1ccc(C#N)cc1)C)[C@@H](NC(=O)CCC)C	0.041392999999998195	Fan	logHL
CC1=C(c2ccccc2)Nn2c(-c3n[nH]c(-c4ccccc4)c3)nnc2S1	-0.34678999000000016	Fan	logHL
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Clc1c(Nc2c(CC(=O)OCCOc3cc4OC(=O)C=Cc4cc3)cccc2)c(Cl)ccc1	-0.5228799999999998	Fan	logHL
O=C(Nc1ccc(N2CC[N+H2]CC2)cc1)Nc1ccc(-c2nc(N3C4COCC3CC4)nc(N3[C@H](C)COCC3)n2)cc1	-0.5477500000000001	Fan	logHL
Fc1c(-c2[nH]c3ncc(-c4cc(F)ccc4)cc3n2)cc(NC(=O)N2CCCC2)cc1	-0.7328300000000011	Fan	logHL
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Clc1c(C)cc(S(=O)(=O)/N=C(\N)/n2c(-c3ccccc3)cc(C)n2)c(SCc2c3c(ccc2)cccc3)c1	-0.5917599999999997	Fan	logHL
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P(=O)(Oc1ccccc1)(N[C@H](C(=O)OCCC)Cc1ccccc1)CO[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)C(F)=C1	-0.20993000000000003	Fan	logHL
Fc1cnc(N2CC[N+H](CCCCN3C(=O)c4c(C3=O)cccc4)CC2)nc1	-0.4685200000000005	Fan	logHL
Clc1ccc(N2[C@H](C(=O)Nc3onc(C(C)(C)C)c3)C[C@@H](O)C2)cc1	-0.23411000000000012	Fan	logHL
O=C(Nc1ccc(CCCC)cc1)N1CCN(C(=O)CCC2CCCC2)CCC1	-1.0791999999999997	Fan	logHL
O=C(CN1[C@H]2CC(c3cc(O)ccc3)C[C@H]1CC2)C1CCCCC1	-0.6812099999999991	Fan	logHL
Clc1c(O)ccc([C@H]2C(C(=O)CC3CCCCC3)=C(CC)NC(=O)N2)c1	-0.5228799999999998	Fan	logHL
Fc1c(-c2c[nH]nc2)cc(OC)c(NC(=O)C2COc3c(cccc3)C2)c1	-0.38018000000000024	Fan	logHL
Brc1ccc(OCCNC(=O)c2c(CC)nc3n2C=C(Br)C=C3)cc1	-0.5795499999999991	Fan	logHL
Fc1c(NC(=O)c2cc(c(C[N+H3])cc2)-c2cc(C(=O)OCC3CCCC3)ccc2)ccnc1	-0.5477500000000001	Fan	logHL
[N+H3]C(Cc1ccccc1)C	0.8985430000000002	Fan	logHL
O(C)c1nc2-n3c(-c4cncnc4)nc(C)c3C(C)=Nc2cc1	-0.3467900000000001	Fan	logHL
O=C(OCC)c1cc(-c2c(C[N+H3])ccc(C(=O)Nc3ccncc3)c2)ccc1	-0.1653900000000001	Fan	logHL
Clc1cc2[n+H]ccc(NCCNCc3oc(-c4ccccc4)cc3)c2cc1	-0.6020599999999998	Fan	logHL
S(=O)(=O)(NC(=O)[C@]12NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)c4sc(C)nc4)CCCCC/C=C\[C@@H]1C2)C[C@H](Oc1c2c(c(C)c(OC)cc2)nc(OC(C)C)c1)C3)C1CC1	0.04805300000000089	Fan	logHL
O=C(N1CCC(CO)CC1)c1c(C)nc(-c2c3c(ccc2)cccc3)s1	-0.4559300000000005	Fan	logHL
Clc1c(CNC(=O)N2CCC(Oc3cc(C#N)ccc3)CC2)ccc(Cl)c1	-0.10607000000000011	Fan	logHL
Clc1cc(-c2cc(F)c(C(=O)N[C@H](C(=O)Nc3ccncc3)Cc3c4c([nH]c3)cccc4)cc2)ccc1	-0.4559300000000005	Fan	logHL
ClCCN(P(=O)(OCCS(=O)(=O)C)N(CCCl)CCCl)CCCl	0.20412000000000113	Fan	logHL
Brc1cc2c(C3=CC[N+H](CCCCN4C(=O)C(c5ccccc5)=C5N(C4=O)C=CC=C5)CC3)c[nH]c2cc1	0.1354509999999986	Fan	logHL
O=C(NCc1c(OC)cccc1)c1c2c([nH]c1)cc(-c1c[nH]nc1)cc2	-0.4559299899999995	Fan	logHL
O=C([O-])C(C)c1sc(C(=O)c2ccccc2)cc1	0.311754	Fan	logHL
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O(C)c1c(-c2[nH]c3ncnc(N[C@H](CO)c4ccccc4)c3c2)cccc1	-0.21172999999999964	Fan	logHL
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Clc1c(COc2cc3OCC4(c3cc2)CC[N+H](CC(C(=O)[O-])C)CC4)c(CC)ccc1	0.5797839999999995	Fan	logHL
Fc1c(-c2nc(CCNC(=O)c3ccccc3)sc2)cccc1	-0.24665000000000029	Fan	logHL
Fc1c(C(=O)N[C@@H](C(=O)Nc2ccncc2)Cc2c3c([nH]c2)cccc3)ccc(N2CCN(c3c(F)cc(F)cc3)CC2)c1	-0.7780599999999993	Fan	logHL
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C[N+H]1CC2N(c3c(cccc3)Cc3c2cccc3)CC1	1.1303299999999996	Fan	logHL
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Fc1c(-c2onc(COc3cc4C(N5CC[N+H](C6CCCC6)CC5)CCc4cc3)n2)cccc1	-0.698970000000001	Fan	logHL
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Fc1c(-c2onc(COc3cc(CN(CC)C4C[N+H](C5CC(C)C(C)C5)CC4)ccc3)n2)cccc1	-0.3632100000000004	Fan	logHL
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Clc1c(F)c(-n2c(N)c(C(=O)N[C@@H]3c4nccc(-c5c(NC(=O)[C@H](C)CCC3)cc(NC(=O)OC)cc5)c4)cn2)ccc1	-0.07919999999999981	Fan	logHL
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FC(F)(F)Oc1ccc(Oc2cc3C(=O)c4c(OC)cc(F)cc4Nc3cc2)cc1	-0.1870900000000002	Fan	logHL
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Clc1c(-n2c(Oc3c(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cccc3)cc(C)n2)cccc1	-0.15489999999999998	Fan	logHL
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Fc1c2c(ccc(-c3c(-c4ccncc4)cc(N4CC[N+H](C)CC4)nn3)c2)ccc1	-0.24665000000000029	Fan	logHL
Clc1ccc(C2N(C(=O)C(C)(C)C)N=CC2)cc1	-0.3632100000000004	Fan	logHL
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Clc1cc2c(O[C@H]3CN(C(=O)[C@@H](NC(O[C@@H](C(F)(F)F)C)=O)[C@@H](CC)C)[C@H](C(=O)N[C@@]4(C(=O)NS(=O)(=O)C5CC5)[C@H](C5CC5)C4)C3)ncc(OC)c2cc1	0.21298600000000056	Fan	logHL
Clc1c[n+]2c(C(=O)NCc3ccc(-c4ccc(C)cc4)cc3)c(CC)[nH]c2cc1	-0.2938799999999999	Fan	logHL
FC(F)(F)CC(c1c(-c2ccccc2)[nH]c2c1ccc(C)c2)c1ccccc1	0.16226600000000133	Fan	logHL
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FC(F)C(OC(=O)N[C@H]([C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4[C@](OC(=O)C)([C@H]3[C@H](CC(=O)c3ccccc3)[C@@](O)(C2(C)C)C1)CO4)c1ccc(F)cc1)(C)C	0.7839039999999999	Fan	logHL
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C(C)[N+H]1CCC(n2c3c(nc2)cnc2[nH]ccc32)CC1	0.3979400000000001	Fan	logHL
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C(N1CC[N+H](C2CCC2)CCC1)(c1n(Cc2ccccc2)nnn1)c1cc2c(OCC2)cc1	-0.47715999999999986	Fan	logHL
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Clc1cc(C(=S)N2C(COc3ccc(OC)cc3)c3c(cc(OC(C)C)cc3)CC2)ccc1	-0.31578000000000006	Fan	logHL
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O=C1N(CCc2ccccc2)C(=O)CC(=O)N1CCc1ccccc1	0.007320999999999103	Fan	logHL
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Fc1c(F)ccc(N2CCN(c3cc(F)c(C(=O)N[C@@H](C(=O)Nc4ccncc4)Cc4c5c([nH]c4)cccc5)cc3)CC2)c1	-0.9329299999999994	Fan	logHL
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[N+H3]C(C)C1(c2cc3c(cc2)cccc3)CCCCC1	0.40174500000000074	Fan	logHL
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Fc1c(CO)cc(-c2[nH]c3ncnc(N[C@H](CO)c4ccccc4)c3c2)cc1	0.09096299999999966	Fan	logHL
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Clc1ccc(C(C(=O)N2CCN(c3cnc(C(F)(F)F)cc3)CC2)c2cnccc2)cc1	-0.18338000000000027	Fan	logHL
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O(c1c(CC)[nH]nc1CC)c1cc(C#N)ccc1	-0.20993000000000003	Fan	logHL
O=C(NCCCN1C(=O)CCC1)c1c(NC2CCCC2)nc(NCc2ccccc2)nc1	-0.7368400000000006	Fan	logHL
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S(CCc1ccccc1)CC=1c2c(NC(C)(C)C=1)ccc(-c1c(OC)ccc(F)c1)c2	-0.5477500000000001	Fan	logHL
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Fc1cc(-c2nc(CCNC(=O)c3cc([N+](=O)[O-])ccc3)sc2)ccc1	-0.34678999000000016	Fan	logHL
FC1(F)CCC([C@H](NC(=O)c2cscc2)c2nnn(C3(C#N)CC3)c2)CC1	-0.3632100000000004	Fan	logHL
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O(c1ncccc1)c1ccc(Cc2noc(-c3c(N)nccc3)c2)cc1	0.010724000000000698	Fan	logHL
FC(F)(F)c1cc(OC)c(-c2c(CC)nc(NC(CC)CC)c(CC)n2)cc1	-0.7368400000000006	Fan	logHL
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Clc1c(-c2ccc(S(=O)([O-])=Nc3cc(CO)ccc3)cc2)ccc(Cl)c1	-0.3767499999999995	Fan	logHL
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O(/N=C\1/C(=O)N(Cc2n(CCCOC)c3c(n2)cccc3)c2c/1cccc2)C	-0.5739799999999995	Fan	logHL
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Fc1c(OCC(=O)NCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N2[C@H](C(=O)N[C@@H](C)c3ccc(-c4c(C)ncs4)cc3)C[C@@H](O)C2)c(-c2nc(N3CCOCC3)sc2)ccc1F	0.09272099999999864	Fan	logHL
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Fc1c(-c2ncc(Cc3cc(OC)cnc3)cc2)cccc1	-0.4993500100000005	Fan	logHL
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FCCNC(=O)Nc1ccc(-c2nc(N3CC4OC(C3)CC4)c3c(n(C4CCC5(OCCO5)CC4)nc3)n2)cc1	-0.5739799999999995	Fan	logHL
S(C(=O)C)CCNC(=O)CC[C@H](N)C(=O)OCCC	-0.7780599999999993	Fan	logHL
Ic1c(NC(=O)C)c(I)c(C(=O)[O-])c(I)c1NCC(=O)C	0.11394335000000147	Fan	logHL
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FC(F)(F)Oc1c(CNC(=O)c2cnc(OCCC(F)(F)F)cc2)cccc1	0.1139430000000013	Fan	logHL
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Clc1cnc(-c2n(C)c3c(c2C2CCCC2)ccc(C(=O)NC2(C(=O)Nc4cc(OCC)c(/C=C/C(=O)OCC(=O)N5CCCC5)cc4)CCC2)c3)nc1	0.21748400000000015	Fan	logHL
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S(CCCC)c1[n+H]c2c([nH]1)cc(OC)cc2	-0.85387	Fan	logHL
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Fc1c(-c2oc(-c3cc(C(=O)[O-])ccc3)cn2)cccc1	0.5384479999999995	Fan	logHL
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[N+H2](CC1(c2cc3c(cc2)cccc3)CCCCC1)C	0.35545199999999944	Fan	logHL
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Clc1c(C(=O)OCN2S(=O)(=O)c3c(c(C(C)C)ccc3)C2=O)c(Cl)ccc1	-0.3010299999999999	Fan	logHL
FC(F)(F)c1cc([N+](=O)[O-])c2SC(N3CCC4(CC3)CC4)=NC(=O)c2c1	-0.14465999999999976	Fan	logHL
FC(F)(F)Oc1c(C(=O)[O-])cc(-c2cc(C(F)(F)F)cc(C3(C(C)C)C(C#N)=C(N)Oc4n[nH]c(C)c34)c2)cc1	0.0670710000000004	Fan	logHL
Clc1cc2C(c3ccccc3)=NC(C(=O)[O-])C(=O)Nc2cc1	0.3802109999999993	Fan	logHL
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O(C)c1ccc(C(N)C2=NC(=O)c3c(N2)ccc(-c2c[nH]nc2)c3)cc1	0.028164000000000057	Fan	logHL
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Fc1c(NC(=O)c2cc(c(C[N+H3])cc2)-c2cc(C(=O)OC)ccc2)ccnc1	0.03462799999999826	Fan	logHL
FC(F)Oc1ccc([C@@]2(c3cc(/C=C/CCCO)ccc3)C(=O)N(C)C(N)=N2)cc1	-0.39794001000000045	Fan	logHL
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S=C1NC=Nc2[nH]cnc12	0.0	Fan	logHL
Clc1ccc(OCCn2c(C(=O)[O-])cc3c(-c4cc(OCC)ccc4)nccc23)cc1	0.3289910000000004	Fan	logHL
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O=C(C(CCCC)c1c(C(C)C)cccc1)c1ccc(OCC[N+H](C)C)cc1	-0.44369999999999965	Fan	logHL
O=C1N(C)c2ncc(Nc3nc4n(CC5CC5)cnc4cn3)cc2OC1	-0.03776999999999977	Fan	logHL
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Clc1cc2c([nH]c(S(=O)(=O)NCc3ccc(-c4c(F)nc(F)cc4)cc3)c2)cc1	-0.18708998999999993	Fan	logHL
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Clc1c(Cl)cccc1C1C(C(=O)OCOC(=O)CCC)=C(C)NC(C)=C1C(=O)OC	-0.5228799999999998	Fan	logHL
N1(c2nnc(c(-c3ccncc3)c2)-c2cc3c(cc2)cccc3)CCC1	-0.4164600000000003	Fan	logHL
Clc1c(c(Cl)c(OC)cc1OC)-c1cc2c(nc(Nc3c(NC(=O)C=C)cccc3C)nc2)cc1	-0.10884999999999997	Fan	logHL
Clc1c(COc2cc3OCC4(c3cc2)CC[N+H](CCC(=O)[O-])CC4)c(Cl)ccc1	0.8721560000000002	Fan	logHL
O(C)c1c(OC)ccc(CN2C(=O)c3c(N4CC[N+H]([C@H](C)c5ccccc5)CC4)cccc3C2=O)c1	-0.31578000000000006	Fan	logHL
Cc1c(C)nc(C)c(C)n1	0.4608980099999996	Fan	logHL
S(=O)([O-])(=NNC(=O)c1c(F)c(C)cc(OCC)c1)c1ccccc1	-0.1653900000000001	Fan	logHL
S(=O)(=O)(C)c1ccc(C=2c3n(nc(Nc4cc(C5CC[N+H](C)CC5)ccc4)n3)C=CC=2)cc1	-0.17606999999999973	Fan	logHL
Fc1c(-n2c(C)c(Oc3c(F)cccc3F)c(OC(C)C)n2)ncc(C2CC2)c1	-0.3467900000000001	Fan	logHL
N#CC(C#N)C(c1c(-c2ccccc2)[nH]c2c1ccc(C)c2)c1ccccc1	-0.18376000000000028	Fan	logHL
O=C1N(C(=O)CN1Cc1ccc(-c2nc(C[N+H]3CCCCC3)ccc2)cc1)C1CCC1	-0.31578001000000033	Fan	logHL
O=C(OC)N[C@H]1C[C@H](n2nnc3c2c2c([nH]cc2)nc3)CC1	0.6334680000000003	Fan	logHL
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FC(F)Oc1cc(CN2[C@@H](C[N+H]3CCCCC3)CN(C(=O)c3[nH]c4c(c3)cc(OC)cc4)CC2=O)ccc1	-0.4993499999999997	Fan	logHL
Clc1c[n+]2c(C(=O)NCc3cc4n(C)ccc4cc3)c(CC)[nH]c2cc1	-1.02998	Fan	logHL
S(=O)([O-])(=NN1C(=O)N(CCc2ccc(OC)cc2)C(c2ccc(C3CC3)cc2)C1)C	-0.3010299999999999	Fan	logHL
O=C1NN=C([C@H](C)C1)c1ccc(N/N=C(\C#N)/C#N)cc1	0.041392999999998195	Fan	logHL
O=C(OCCCOC)c1cc(-c2c(C[N+H3])ccc(C(=O)Nc3ccncc3)c2)ccc1	-0.3632100000000004	Fan	logHL
BrCCNP(=O)(OCc1n(C)c([N+](=O)[O-])nc1)NCCBr	0.0	Fan	logHL
O=C(Nc1ccc(/C=C/C(=O)[O-])cc1)C(NC(=O)c1cc2n(C)c(c(C3CCCCC3)c2cc1)-c1nc(OC)ccc1)(C)C	-0.1870900000000002	Fan	logHL
O=C(Nc1c(OCC[N+H](C)C)cc(-c2c[nH]nc2)cc1)C1COc2c(cc(OC)cc2)C1	-0.11536999999999986	Fan	logHL
O=C(NO)/C=C/c1cc2nc(CCCCCC)n(CC[N+H2]CC)c2cc1	-0.07058000000000018	Fan	logHL
Fc1c(C(=O)N[C@@H](C(=O)Nc2ccncc2)Cc2c3c([nH]c2)cccc3)ccc(-c2c(F)ccc(F)c2)c1	-0.5925499800000003	Fan	logHL
FC(F)(F)C1(c2ccc(-c3cc(C#N)ncc3)cc2)CC1	0.06069799999999978	Fan	logHL
Clc1cc(Cl)cc(N2CCN(c3cc(F)c(C(=O)N[C@@H](C(=O)Nc4ccncc4)Cc4c5c([nH]c4)cccc5)cc3)CC2)c1	-0.7368400000000006	Fan	logHL
OCc1cc(-c2c3c(-c4cc5[C@@H](NC#N)CCc5cc4)ncnc3[nH]c2)ccc1	-0.0969099999999999	Fan	logHL
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Clc1ccc(OCCCCCCN/C(=N\C#N)/Nc2cc[n+](COC(=O)OCCOCCOCCOCCOC)cc2)cc1	-0.38018000000000024	Fan	logHL
O=C(N1CCN(c2nc(N(C)C)[n+H]c3c2cc(OC)c(OCCC[N+H]2CCCC2)c3)CC1)c1ccccc1	-0.10735	Fan	logHL
Clc1cc2[n+H]ccc(NCCNCc3sc(-c4ccc(F)cc4)cc3)c2cc1	-0.33095999999999953	Fan	logHL
FC(F)(F)CN1C(=O)N(Cc2n(CCCCF)c3c(n2)cccc3)c2c1ccnc2	-0.5477500000000001	Fan	logHL
Clc1cc2[n+H]ccc(NCCNCc3sc(-c4ccccc4)cc3)c2cc1	-0.3467900000000001	Fan	logHL
Clc1c(Cl)cccc1CN(Cc1ncccc1)[C@@H]1C[N+H2]CC1	0.007320999999999103	Fan	logHL
Clc1c2c(nc(-c3ccccc3)c1)cc(C(=O)N1CCN(C(=O)OCCC)CC1)cc2	-0.25964	Fan	logHL
Ic1cc(F)c(NC=2C=3C(=O)N(CCO)C=NC=3N(C)C(=O)C=2)cc1	-0.20993000000000003	Fan	logHL
Clc1c(C)cc(S(=O)(=O)/N=C(\N)/n2c(-c3ccccc3)ccn2)c(SCc2c(Cl)cccc2)c1	-0.6468500000000004	Fan	logHL
O=C(OC(CC)C)C(C)c1ccc(CC(C)C)cc1	-0.1870900000000002	Fan	logHL
Clc1cc2Nc3c(/C(=N/C(=[N+H]/CCC[N+H](CC)CC)/c4ccccc4)/c2cc1)nc(OC)cc3	-0.5739799999999995	Fan	logHL
Clc1cc(OCCCC(=O)Nc2sc(C)cn2)cnc1	-0.47715999999999986	Fan	logHL
C(n1c(C)nc2c(N3CCOCC3)ncnc12)c1ccc(-c2cc(C)ncc2)cc1	-0.5171300199999997	Fan	logHL
O=C(c1cc(OC)c(OC)c(OC)c1)c1cc(-c2[nH]c3c(c2)cccc3)ccc1	-0.3631800100000004	Fan	logHL
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FC(F)(F)C1(c2ccc(C(=O)Nc3cnc(C#N)cc3)cc2)CC1	0.16643000000000036	Fan	logHL
FC(F)(F)c1cc(Nc2c(C(=O)[O-])cccn2)ccc1	0.3979400100000007	Fan	logHL
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P(=O)(Oc1ccccc1)(N[C@H](C(=O)OC(C)C)C)CO[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)C(F)=C1	0.33805799999999975	Fan	logHL
O(CC(O)C[N+H2]C(C)C)c1c2c(ccc1)cccc2	0.5314790000000001	Fan	logHL
O([C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@H]([N+H3])C[C@H](O)[C@@H](C[N+H3])O2)[C@@H]([N+H3])C[C@H]1[N+H3])[C@@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](CO)O1	0.301029999999999	Fan	logHL
Clc1c(CNC(=O)N2CCC(Oc3ccc(S(=O)(=O)C)cc3)CC2)ccc(Cl)c1	-0.3467900000000001	Fan	logHL
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Clc1c(-c2c(CC)nc(N(CCC)CC3CC3)c(CC)n2)ccc(Cl)c1	-0.698970000000001	Fan	logHL
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S(=O)(=O)(N)CC(=O)NCCSc1c(C(N=O)Nc2cc(C(F)(F)F)ccc2)non1	0.2900350099999995	Fan	logHL
Clc1c(C)cc(S(=O)(=O)/N=C(\N)/n2c(-c3ccccc3)cc(C)n2)c(SCc2ccc(C(F)(F)F)cc2)c1	-0.6188799699999994	Fan	logHL
Fc1ccc(C2(CCC[N+H](Cc3ccc(N(C)C)cc3)C)OCc3c2ccc(C#N)c3)cc1	-0.16323	Fan	logHL
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OC[C@@H](Nc1ncnc2n(C)c(-c3ccccc3)cc12)c1ccccc1	-0.0506100000000002	Fan	logHL
O(C(C)(C)C)C(=O)C1(c2nn3C(c4cc5c(C(=O)OC5)cc4)=CC=C(OC)c3n2)CC1	-0.7368400000000006	Fan	logHL
Brc1cc(F)c(C(=O)N[C@H](C(=O)Nc2ccncc2)Cc2c3c([nH]c2)cccc3)cc1	-0.698970000000001	Fan	logHL
FC1C([N+H2][C@H]2C[C@](C(=O)N3[C@@H]4CN(C(OC(C)(C)C)=O)[C@H](C3)C4)(C(C)C)CC2)CCOC1	-0.20761000000000016	Fan	logHL
ClCCN(CCCl)CCOC(=O)C1=CN(CC)C=CC1	-0.19839000000000023	Fan	logHL
Fc1cc2n(C)c(-c3c(C)c(c([C@H](OC(C)(C)C)C(=O)[O-])c(C)n3)-c3c(C)c4N(C)CCOc4cc3)nc2cc1	0.19948100000000019	Fan	logHL
Clc1c(C)cc(S(=O)(=O)/N=C(/N=NCC#Cc2ccccc2)\N)c(SCc2cc(Cl)ccc2)c1	-0.1594500000000003	Fan	logHL
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Clc1c(C)cc(S(=O)(=O)/N=C(/N=NCC#Cc2ccccc2)\N)c(SCc2ccc(Cl)cc2)c1	-0.17730999999999988	Fan	logHL
Clc1c2nc(C)n(-c3cc(Oc4cc(S(=O)(=O)C(C)C)ccc4)ccc3)c2ccc1	-0.3010299999999999	Fan	logHL
Fc1c(F)ccc(N2CCC(N(c3cnccc3)c3ccc(C#N)cc3)CC2)c1	-0.4070500000000004	Fan	logHL
P(=O)(OP(=O)(OP(=O)(OC[C@@H]1[C@H](N=[N+]=[N-])C[C@H](N2C(=O)NC(=O)C=C2)O1)[O-])[O-])(OCc1ccc(OC(=O)OCCCCCCCCCCCCCCCC)cc1)OCc1ccc(OC(=O)CC)cc1	0.18752100000000055	Fan	logHL
Clc1c(/C(=N/OCCCNC(=O)[C@@H]2NC(=O)[C@@H]3[C@H](O)c4cc(Cl)c(Oc5c(O[C@H]6[C@H](O[C@@H]7O[C@@H](C)[C@@H](O)[C@]([N+H3])(C)C7)[C@@H](O)[C@H](O)[C@@H](CO)O6)c6Oc7c(Cl)cc([C@@H](O)[C@@H](NC(=O)[C@H]([N+H2]C)CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N3)c3cc(c(O)cc3)-c3c(O)cc(O)cc23)c(c6)c5)cc7)cc4)/C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@H]23)nc(N)s1	0.8325090000000003	Fan	logHL
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Clc1c([N+](=O)[O-])c2nc(C)n(Cc3ccc(OC)cc3)c2cc1Cl	-0.3010299999999999	Fan	logHL
Fc1c(Nc2scc(-c3cc(F)ccc3)n2)cccc1	-0.42022	Fan	logHL
Fc1ccc(C2C(=O)N(CCCOC)c3c(O2)ccc(-c2c(N)nc(N)nc2CC)c3)cc1	-0.5739799999999995	Fan	logHL
O=C(N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)Cc1ccccc1)Cc1ccc(O)cc1)[C@@H](NC(=O)C)CCCCCCCCCC	-0.61083	Fan	logHL
Clc1cc2[n+H]ccc(NC(CCC[N+H2]CCC34CC5CC(C3)CC(C4)C5)C)c2cc1	0.0	Fan	logHL
S(=O)(=O)(c1cc(F)ccc1)[C@]12[C@H](N(C(=O)C3CCC(C(=O)[O-])CC3)CC1)CCc1c2ccc(C(F)(C(F)(F)F)C(F)(F)F)c1	0.2631620000000002	Fan	logHL
O=C(N([C@H](C(=O)NCCO)Cc1ccccc1)C)[C@@H](N(C(=O)[C@H]1N(C(=O)[C@@H](N)Cc2ccc(O)cc2)CCC1)C)Cc1ccccc1	-0.17606999999999973	Fan	logHL
O=C(Nc1c(C)cccc1C)C1[N+H](C)CCCC1	0.301029999999999	Fan	logHL
Clc1c(O)ccc(CC(=O)N2CC3(C(CNc4ccc(F)cc4)C2)CN(c2ccc(F)cc2)C3)c1	-0.43568999000000064	Fan	logHL
FC(F)(F)c1cc([N+](=O)[O-])c2SC(N3CC[N+H](CC4CCCCC4)CC3)=NC(=O)c2c1	-0.12107999999999991	Fan	logHL
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SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CCC/[N+H]=C(\N)/N)CC(=O)[O-])CS)CCC3)CC(C)C)C(C)C)CC(=O)N)CCC2)CC(C)C)CS)CC(C)C)Cc2[nH]cnc2)CCC1)Cc1c2c([nH]c1)cccc2)[C@H](O)C)C(=O)[O-]	0.5682020199999994	Fan	logHL
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Clc1c(Cl)ccc(N/C(=N\c2[n+](C(C)C)cc[nH]2)/N2CCCCC2)c1	-0.3467900000000001	Fan	logHL
Fc1c(C(=O)N[C@H](C(=O)Nc2ccncc2)Cc2c3c([nH]c2)cccc3)cccc1	-0.6989700200000005	Fan	logHL
O=C([O-])CCc1cn(C[C@@H]([C@H](O)c2cc(OC)c(C)c(OC)c2)CCCc2cscc2)cc1	0.041392999999998195	Fan	logHL
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Clc1c(N(S(=O)(=O)C)CCO)c2NC(=O)C(=O)Nc2cc1Cl	0.1461279999999987	Fan	logHL
Clc1ccc(C2(N3S(=O)(=O)C(CC(C)C)n4c(cnc4)C3)CC2)cc1	-0.4993499999999997	Fan	logHL
O=C([O-])c1c(C)c2c(s1)ccc(NC(=O)C1(NC(=O)c3cc4n(C)c(c(C5CCCCC5)c4cc3)-c3ncccc3)CCC1)c2	0.11958600000000152	Fan	logHL
Ic1c(NC(=O)C)c(I)c(C(=O)NC)c(I)c1C(=O)[O-]	0.1139430000000013	Fan	logHL
O=C(OCCOc1cc2c(OC(=O)C=C2)cc1)C(C)c1cc(C(=O)c2ccccc2)ccc1	-0.2867599999999996	Fan	logHL
S(=O)([O-])(=NNC(=O)c1cc(OC(C)C)cc(C)c1)c1c(F)cccc1	-0.3010299999999999	Fan	logHL
S(=O)(=O)(NC(=O)c1cc2n3c(c(C4CCCCC4)c2cc1)-c1c([C@H]2[C@@](C(=O)N4C5C[N+H](C)CC4CC5)(C3)C2)cc(OC)cc1)C1CCC1	0.07003799999999843	Fan	logHL
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O=C(N(CC(=O)[O-])C)[C@@H](N)CCC(=O)OCc1ccccc1	0.08636000000000023	Fan	logHL
O(Cc1cocc1)c1ncc(Cc2noc(-c3c(N)nccc3)c2)cc1	0.05575999999999929	Fan	logHL
Clc1c(Cl)ccc(C2(C[N+H2]CC)CCCCC2)c1	0.30470600000000053	Fan	logHL
O=C1N(Cc2c(C#N)cccc2)C(N2C[C@H]([N+H3])CCC2)=[N+H]C2=C1CCCC2	0.1408220000000003	Fan	logHL
S(Cc1c(F)cc(-c2oc(C(=O)N[C@H](C(=O)NC)C3CCOCC3)cc2)cc1)C1=NC(=O)C2=C(N1)CCC2	-0.31578000000000006	Fan	logHL
Fc1cc2[nH]c(C(=O)N3c4c([C@@]5(C3)CN(C3C[N+H2]CC3)CC5)cccc4)cc2cc1	-0.06213000000000017	Fan	logHL
O=C(N(CCO)c1ccc(C)cc1)Nc1ccc(-c2ncnc3[nH]cc(C)c23)cc1	-0.029979999999999934	Fan	logHL
O=C([O-])[C@@H](NC(=O)[C@@H](N)[C@@H]([C@H](O)c1ncc(O)cc1)C)[C@@H]1[C@@H](O)[C@@H](O)[C@H](N2C(=O)NC(=O)C=C2)O1	0.3434089999999994	Fan	logHL
OCc1c(-c2c(C[N+H3])c3n(C)cnc3cc2)cccc1	0.22193599999999905	Fan	logHL
Fc1c(C(=O)N[C@H](c2nnn(C3(C#N)CC3)c2)C2CCCCC2)cccc1	-0.5228799999999998	Fan	logHL
FC(F)(F)Oc1c(CNC(=O)N2CCC(Oc3ncccn3)CC2)cccc1	-0.04576000000000015	Fan	logHL
S(=O)([O-])(=Nc1cc2S(=O)(=O)N=C([C-]3C(=O)N(C4CCCC4)C[C@](CCC(C)C)(CC)C3=O)Nc2cc1)C	-1.30103	Fan	logHL
O=NC(c1nc(-c2ccccc2)sc1)c1cc(OC)c(OC)c(OC)c1	-0.23411000000000012	Fan	logHL
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[N+H2](CCC(Nc1c2c([n+H]cc1)cccc2)C)CC12CC3CC(C1)CC(C2)C3	0.0	Fan	logHL
c1(C2COc3c(cccc3)C2)oc2c(n1)ccc(-c1c[nH]nc1)c2	-0.17606999999999973	Fan	logHL
O=C(C)N1CCC(C(=O)Nc2c(C(=O)OC)cc(CCC)s2)CC1	-0.21112000000000022	Fan	logHL
Fc1c(CNCC[N+H](C)C)cc(-c2[nH]c3ncnc(N[C@H](CO)c4ccccc4)c3c2)cc1	0.2347700000000004	Fan	logHL
Brc1c(-c2c(C)cccc2)c2c(s1)ccc(COc1ccc([C@@H](C#CC)Cc3nnn[n-]3)cc1)c2	-0.8005199999999997	Fan	logHL
Clc1c(Cl)ccc(N/C(=N\c2[n+](C(C)C)cc[nH]2)/NC(C)(C)C)c1	-0.17179000000000008	Fan	logHL
P(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C(=O)NC(=O)C(C)=C2)C=C1)[O-])(OCc1ccc(OC(=O)CCCCCCCCCCC)cc1)OCc1ccc(OC(=O)CCCC)cc1	0.281033	Fan	logHL
Clc1ccc(C2(O)CC[N+H](CCCC(=O)c3c(F)cccc3F)CC2)cc1	-1.9586100000000013	Fan	logHL
O=C1[C@H](O)C23[C@](O)(C(C)(C)C)CC4OC(=O)CC24C(=O)OC3O1	0.50515	Fan	logHL
Fc1ccc(OC[C@@H]2N(Cc3ccccc3)C(=O)CN(C(=O)c3[nH]c4c(c3)cc(OC)cc4)C2)cc1	-0.4993499999999997	Fan	logHL
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ClC[C@H]1N(S(=O)(=O)[O-])C(=O)[C@H]1NC(=O)/C(=N\OC(C(C)C)C=1N([O-])C=C(O)C(=O)C=1)/c1nc(N)sc1	0.49831100000000034	Fan	logHL
Fc1c(-c2c(F)ccc(C(=O)Nc3c(N4C[C@@H]([N+H3])C[C@@H](C)C4)ccnc3)n2)c(F)ccc1	-0.17606999999999973	Fan	logHL
Clc1ccc(C2=[N+H][C@@H](CC(=O)NCCCCCCCCNc3c4C(=O)N(C(=O)c4ccc3)C3C(=O)NC(=O)CC3)c3n(c(C)nn3)-c3sc(C)c(C)c23)cc1	-0.03702000200000022	Fan	logHL
Brc1cc(NC(N=O)c2c(SCCNC(=O)CS(=O)(=O)N)non2)ccc1	-0.01999999999999998	Fan	logHL
O=C(NCc1cc(C(=O)Nc2cc3c(cc2)CC[N+H](C)C3)ccc1)c1cc(OC)c(OC)cc1	-0.03776999999999977	Fan	logHL
O=C(OCCCCO)[C@@H](N)Cc1cc(O)c(O)cc1	0.24303799999999917	Fan	logHL
S(=O)(=O)(c1c2cc(NC(=O)CCc3c(OC)ccc([C@@H](Nc4cc5c(F)cnc(N)c5cc4)C(=O)N(C)C2)c3)cc1)C1CC1	-0.6320899999999994	Fan	logHL
S(CC(=O)N1C(C(=O)OC)COCC1)c1ccc(C(C)C)cc1	-0.17606999999999973	Fan	logHL
O=C(C(=O)c1cc(OC)c(OC)c(OC)c1)N1[C@H](C(=O)OC)CCCC1	-0.17606999999999973	Fan	logHL
c1(-c2ncsc2)[nH]c2c(n1)cccc2	0.07918124600000086	Fan	logHL
S(=O)(=O)(C)c1ccc(-c2cc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)ccc2)cc1	-0.3467900000000001	Fan	logHL
O=C([C@@H](N)C12CC3(O)CC(O)(C1)CC(C3)C2)N1[C@H](C#N)C[C@H]2[C@@H]1C2	0.4297519899999994	Fan	logHL
Clc1cc2c(OCC(C(=O)Nc3cc(OC)c(-c4c[nH]nc4)cc3)C2)cc1	-0.2218499899999998	Fan	logHL
Clc1c(S(=O)(=O)N2[C@H](C)CN(c3c(C(F)(F)F)cc(F)cc3)CC2)ccc(N2C(=O)CNCC2)c1	-0.4559300000000005	Fan	logHL
S(=O)(=O)(N(CC(=O)NS(=O)(=O)c1ccccc1)c1c2c(N(C(C(=O)NS(=O)(=O)c3c(OC)cc(C)cc3)c3cc(OC)ccc3)CC2)ccc1)c1c(C)cc(C)cc1C	-0.13471999999999984	Fan	logHL
Clc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)sc2c1cccc2	-0.17606999999999973	Fan	logHL
O=C(OCC1=C(C)OC(=O)O1)C1C([C@@H]2OCCC2)=[S+][C@@H]2[C@@H]([C@H](O)C)C(=O)N12	0.041392999999998195	Fan	logHL
Clc1cc(/C=C/C(=O)N[C@@H]2c3[nH]c(-c4c(N[C@@H](C(=O)[O-])CCCC2)cc(NC(=O)OC)cc4)cn3)c(-n2nnnc2)cc1	0.0670710000000004	Fan	logHL
Brc1ccc(NC(=O)NC(C(=O)NC2CC[N+H](C)CC2)C2CCCC2)cc1	0.2631620000000002	Fan	logHL
O=C([O-])C([N+H3])(Cc1ccc(O)cc1)C	0.5502280000000006	Fan	logHL
Clc1c(NC(=O)Nc2cn(-c3cc(C(=O)Nc4cn(C(C)C)nc4)ccc3)nc2)cccc1	-0.18708998999999993	Fan	logHL
Clc1c([C@@H](NC(=O)c2ccc(-c3oc(-c4ccc(-c5ncccc5)cc4)nn3)cc2)Cn2cncc2)ccc(Cl)c1	0.28262200000000054	Fan	logHL
O=C1OC(N[C@H](C)c2ccccc2)=Nc2c1c(C)ccc2	0.05766599999999811	Fan	logHL
Fc1c(Cc2nnc3C(C)(C)CN(C(=O)CN4[C@@H](CN5C(=O)c6c(cc(C#N)cc6)C5)C[N+H2][C@H](C)C4)c3c2)ccc(F)c1	-0.15489999999999998	Fan	logHL
Clc1ccc(-c2c(c(C3CC[N+H](CCO)CC3)[nH]n2)-c2ncncc2)cc1	-0.10055999999999977	Fan	logHL
Clc1c(-c2oc(/C=C/c3c(Cl)cccc3Cl)nn2)cc(S(=O)(=O)N)c(SCc2ccccc2)c1	-0.3294799900000002	Fan	logHL
O=[N+]([O-])c1ccc(Oc2ccc(/C=C\3/C(=O)N(c4cc(OCCCCCN5CC[N+H](C)CC5)ccc4)C(=O)S/3)cc2)cc1	0.0	Fan	logHL
ClCCNP(=O)(OCCS(=O)(=O)C)NCCCl	0.34242298999999976	Fan	logHL
O=C(N(Cc1cc(OC)ccc1)C)Nc1ccc(-c2c[nH]nc2)cc1	-0.4164600000000003	Fan	logHL
Fc1ccc(Nc2oc(-c3cc(-c4onc(C)n4)ccc3)cn2)cc1	-0.2403300000000002	Fan	logHL
Clc1ccc(-c2n(C)nc(C(=O)Nc3nc(C)ccc3)c2C)cc1	0.3289910000000004	Fan	logHL
O=C(N(CC[N+H]1CCCC1)Cc1cc(OC)ccc1)Nc1ccc(-c2c[nH]nc2)cc1	-0.38018000000000024	Fan	logHL
SC(C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1cc(O)c(O)cc1)CS)(C)C	0.17609099999999944	Fan	logHL
S(=O)(=O)(NC(=O)[C@]1(NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C[C@](OC)(c3ccc(-c4cn(C)nc4)cc3)C2)[C@H](C=C)C1)C1CC1	0.13576899999999847	Fan	logHL
F[C@H]1CN(Cc2ccc(/C=C/c3n[nH]c4c3ccc([C@H]3[C@]5(C(=O)Nc6c5cccc6)C3)c4)cc2)CC1	-0.06213000000000017	Fan	logHL
O=C(OCN(C(=O)c1ccccc1)c1ccccc1)c1ccccc1	-0.17606999999999973	Fan	logHL
O(C)c1c(-c2[nH]c3ncnc(N[C@H](CO)c4ccccc4)c3c2)ccc(CNCC[N+H](C)C)c1	0.201397	Fan	logHL
Clc1cc(Oc2nn(C(C)(C)C)c3ncnc(N)c23)ncc1	0.0	Fan	logHL
Clc1cc2[n+H]ccc(N3CCN(Cc4c([O-])c(OC)cc(/C=C/C(=O)c5c(OC)cc(OC)cc5)c4)CC3)c2cc1	-0.20993000000000003	Fan	logHL
P(=O)(OP(=O)(OCc1ccc(OC(=O)CCCCCCCCCCC)cc1)[O-])(OC[C@@H]1[C@@H](N=[N+]=[N-])C[C@H](N2C(=O)NC(=O)C(C)=C2)O1)[O-]	0.02118900000000055	Fan	logHL
Oc1c(C[N+H]2CCC([N+H3])CC2)cc(CC=C)cc1-c1c(O)ccc(CC=C)c1	0.3222189999999994	Fan	logHL
SCCCCC[C@@H](NC(=O)[C@H]1NC(=O)CC1)C(=O)Nc1ccccc1	-0.12494000000000006	Fan	logHL
O=C(N[C@@H](C)c1ccccc1)c1c(N)[n+](Cc2ccccc2)c2N=C3N(C(=O)c2c1)C=CC(C)=C3	-0.8005199999999997	Fan	logHL
S(=O)(=O)(N[C@@H]1C[C@H]2[C@@](C)([C@@H]3[C@H]([C@H]4[C@@](C)([C@@H](C(=O)CO)CC4)CC3)CC2)CC1)N	-0.08884000000000002	Fan	logHL
S(C(CC)CC)C[C@H](OC(=O)[C@@H](CS)C)C(=O)[O-]	-0.20993000000000003	Fan	logHL
O=C(NC1=CC(=O)N(c2nc(C(O)(C)c3ccc(C)cc3)[nH]c2)C=C1)c1ncsc1	0.07918100099999946	Fan	logHL
Clc1c(C(=O)Nc2cc3-c4n(-c5ccc(F)cc5)nc(C(=O)N)c4CCc3cc2)cc(N2C(C(=O)[O-])C[N+H](Cc3cn(C)nc3)CC2)nc1	0.6232490000000003	Fan	logHL
Clc1c(-c2ccc(S(=O)([O-])=Nc3cc(C(=O)[O-])ccc3)cc2)ccc(Cl)c1	0.33585900000000046	Fan	logHL
Fc1cc(F)cc(C2(C)C(=O)N(CCC(=O)NC)c3c(O2)ccc(-c2c(N)nc(N)nc2CC)c3)c1	-0.20993000000000003	Fan	logHL
Clc1c(-c2oc(CN3CCN(c4ccc(F)cc4)CC3)nn2)cc(S(=O)(=O)N)c(SCc2ccccc2)c1	-0.27843999999999997	Fan	logHL
O=[N+]([O-])c1c(Oc2c(C)cc(/C=C/C#N)cc2C)cc(Nc2ccc(C#N)cc2)c(N)c1	-0.10237000000000024	Fan	logHL
Clc1c(NC(=O)NC(=O)CSc2c(C(F)(F)F)nc3c(n2)cccc3)cccc1	0.07736800000000027	Fan	logHL
Ic1c(NC(=O)[C@@H](O)C)c(I)c(C(=O)NC(CO)CO)c(I)c1C(=O)NC(CO)CO	0.3222189999999994	Fan	logHL
O=C(Nc1c(OC)cc(CC(=O)NCC(=O)N(CCC(=O)[O-])Cc2cc(CO)c(CO)cc2)cc1)Nc1c(C)cccc1	0.20412000000000113	Fan	logHL
FC(F)(F)c1cc(Oc2nn(C3CC(O)C3)c3ncnc(N)c23)ccc1	0.09690999999999839	Fan	logHL
C(N1CC[N+H](C2CCC2)CCC1)(c1n(Cc2ccccc2)nnn1)c1ccc(-n2c(C)[n+H]cc2)cc1	-0.38018000000000024	Fan	logHL
Clc1cc2[n+H]ccc(NCCC[N+H2]Cc3sc(-c4ccccc4)cc3)c2cc1	-0.12494000000000006	Fan	logHL
Clc1cc(Cl)cc(C2(O)CC[N+H](CCCC(=O)c3ccc(F)cc3)CC2)c1	-1.4903900000000003	Fan	logHL
Clc1cnc(-c2n(C)c3c(c2C2CCCC2)ccc(C(=O)NC2(C(=O)Nc4ncc(/C=C/C(=O)[O-])c(OCC)c4)CCC2)c3)nc1	0.38327700000000064	Fan	logHL
S(CC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)C([N+H3])CCCCCCCC)Cc2ccc(O)cc2)CCC1)Cc1c2c([nH]c1)cccc2)Cc1ccccc1)CC(C)C)C(=O)N)C	-0.05799000000000005	Fan	logHL
Fc1c(CCC2=NC(=O)C3=C(N2)CCC3)ccc(-c2oc(C(=O)N[C@H](C(=O)NC)C(C)C)cc2)c1	-0.3632100000000004	Fan	logHL
O=S1(=O)N(COC2=C(Cc3ccccc3)C(=O)OC2)C(=O)c2c(C(C)C)cc(OC)cc12	0.04467700000000046	Fan	logHL
O=C(NC[C@H]1[C@H](c2c3c(OCC3)ccc2)C1)CC	-0.08354999999999999	Fan	logHL
Fc1c(C)c2ncn(CC3CC3)c2cc1Nc1cnc2N(C)C(=O)COc2c1	-0.18708998999999993	Fan	logHL
Clc1c[n+]2c(C(=O)NCc3ccc(N4CCC(c5ccc(Cl)cc5)CC4)cc3)c(CC)[nH]c2cc1	-0.01546999999999988	Fan	logHL
Fc1cc(OCC)c2N=C(C)c3c(C)nc(-c4c(C)cccc4)n3-c2c1	-0.6020599999999998	Fan	logHL
FC(F)(F)C(C)c1ccc(-c2ncc(C#N)cc2)cc1	0.041393001000000054	Fan	logHL
O=C(Oc1cc(N2CCS(=O)(=O)CC2)ccc1)N1CCC(c2ccc(N3CCCC3)cc2)CC1	-0.6020599999999998	Fan	logHL
P(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C(=O)NC(=O)C(C)=C2)C=C1)[O-])[O-])(OCc1ccc(OC(=O)CCCCCCCCCCCCCCCCC)cc1)OCc1ccc(OC(=O)CCCC)cc1	0.5185140000000006	Fan	logHL
O(C)c1c(-c2cnc(N3CCOCC3)nc2)cc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1	-0.1870900000000002	Fan	logHL
Fc1ccc(C=2Nc3c(C(=O)C=2)c2c(n(CC)cc2)cc3)cc1	-0.7527599999999995	Fan	logHL
O=C(Oc1cc2c(cc(C(=[N+H2])N)cc2)cc1)c1ccc(NC(=[N+H2])N)cc1	0.2648179999999995	Fan	logHL
O(C)c1c(-c2c(OC)ccc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)c2)ccc(OC)n1	-0.022280000000000206	Fan	logHL
S(C(c1ccc(OC)cc1)(c1ccccc1)c1ccccc1)C[C@H]([N+H3])C(=O)[O-]	0.5085299999999997	Fan	logHL
Ic1cc(F)c(/N=C/2\C(F)C(=O)N(C)C=3N=CN(CCO)C(=O)C\2=3)cc1	-0.07058000000000018	Fan	logHL
Clc1cc2[n+H]ccc(N/C(=N/CCC[N+H](CC)CC)/c3ccccc3)c2cc1	-0.4559300000000005	Fan	logHL
Fc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c2c(-c2[nH]cnn2)cc1	-0.2730300000000002	Fan	logHL
O=C(C(=O)c1c2c(OC)cnc(-c3cscc3)c2[nH]c1)N1CCN(C(=O)c2ccccc2)CC1	-0.6641399900000005	Fan	logHL
S(=O)(=O)(NC(=O)[C@]12NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)c4nn(C)cc4)CCCCC/C=C\[C@@H]1C2)C[C@H](Oc1c2c(c(C)c(OC)cc2)nc(OC(C)C)c1)C3)C1CC1	0.10822700000000084	Fan	logHL
O(C)c1cc2[C@@]3([C@H](c4cc5[nH]nc(/C=C/c6ccc(C[N+H]7CCCCC7)cc6)c5cc4)C3)C(=O)Nc2cc1	-0.08793999999999974	Fan	logHL
Clc1cc(/C=C/C(=O)N[C@@H]2c3nccc(-c4c(NC(=O)CCCC2)cc(NC(=O)OC)cc4)c3)c(-n2nnnc2)cc1	-0.17606999999999973	Fan	logHL
O=C(Nc1nc(C)ccc1)c1c(C)c(n(C)n1)-c1ccccc1	0.041392999999998195	Fan	logHL
Clc1c(NC(=O)Nc2cn(-c3cc(C(=O)NC4CC4)sc3)nc2)cccc1	-0.08793999999999974	Fan	logHL
O=C(OC[C@]1(O)Cc2c(c(OCC(=O)[O-])ccc2)CC1)N(c1ccccc1)c1ccccc1	0.17609099999999944	Fan	logHL
S(=O)([O-])(=Nc1c(C)ccc(-c2sc(C(=O)c3c(F)c([O-])c(F)c(F)c3)cc2)c1)c1ccc(F)cc1	-0.19839000000000023	Fan	logHL
Fc1ccc(C2CCN(C(=O)Oc3cc(N4CCOCC4)ccc3)CC2)cc1	-0.6020599999999998	Fan	logHL
Clc1cnc(-c2n(C)c3c(c2C2CCCC2)ccc(C(=O)NC2(C(=O)Nc4cc(OCC)c(/C=C/C(=O)N(CCO)C)cc4)CCC2)c3)nc1	0.1139430000000013	Fan	logHL
Clc1c([N+](=O)[O-])c2nc(C)n(Cc3ccc(B(O)O)cc3)c2cc1Cl	0.07918100099999946	Fan	logHL
FC(F)(F)COCCn1nc(C)c2nc(N3C[C@@H](C)[N+H2]CC3)nc(Nc3ncncc3)c12	0.10277700000000037	Fan	logHL
FC(F)(F)Oc1cc(OC)c(-c2c(CC)nc(NC(CC)CC)c(CC)n2)cc1	-0.6641399999999995	Fan	logHL
O=C(Nc1ccc(/C=C/C(=O)[O-])cc1)C(NC(=O)c1cc2n(C)c(-c3sccn3)c(C3CCCCC3)c2cc1)(C)C	-0.31578000000000006	Fan	logHL
S(=O)(=O)(Oc1ccc(-c2sc(C(=O)c3c(F)c([O-])c(F)c(F)c3)cc2)cc1)N	-0.03776999999999977	Fan	logHL
Oc1c2ncccc2c(Cn2c3c(nc2)cccc3)cc1	-0.2867599999999996	Fan	logHL
Fc1c(OCC[N+H](C)C)c(NC(=O)[C@@H]2NCc3c(cc(OC)cc3)C2)ccc1-c1c[nH]nc1	0.07918099999999967	Fan	logHL
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O=C(OCC)c1c(NC2CCC(C[N+H](C)C)CC2)c2nc(-c3ccncc3)ccc2nc1	-0.2730300000000002	Fan	logHL
Clc1c2ncc(C)c(-c3cc(Oc4cc(C(=O)NC)ccc4)ccc3)c2ccc1	-0.4559299899999995	Fan	logHL
O=C([O-])CCC(=O)[O-]	0.301029999999999	Fan	logHL
S(=O)(=O)(N(C)c1cc2S(=O)(=O)N=C(C3C(=O)N(CCC(C)(C)C)N=C(c4sccc4)C3=O)Nc2cc1)C	-0.3632100000000004	Fan	logHL
O=C(NCCO/N=C(\N)/N)CN1C(=O)C(NCCc2ccc(OC)cc2)=NC=C1C	-0.26097999999999966	Fan	logHL
Clc1cc2[n+H]ccc(NC(CC[N+H2]CC34CC5CC(C3)CC(C4)C5)C)c2cc1	0.0	Fan	logHL
Clc1cc2[n+](c(C(=O)NCc3cc4c(cc3)cccc4)c(CC)[nH]2)cc1	-0.40339999999999965	Fan	logHL
Clc1c(C)cc(S(=O)(=O)/N=C(\N)/n2c(-c3ccccc3)ccn2)c(SCc2cc(Cl)ccc2)c1	-0.5100399999999999	Fan	logHL
ClCCN(N=O)C(=O)N(CC(=O)N)C	0.0	Fan	logHL
Fc1c(-c2c(F)ccc(C(=O)Nc3c([C@H]4C[C@@H]([N+H3])[C@H](O)[C@@H](C)C4)ccnc3)n2)c(F)ccc1	0.17609099999999944	Fan	logHL
O=C(NCCc1nnn[n-]1)c1c(NC2CCCC2)nc(NCc2c(OC)cccc2)nc1	0.0	Fan	logHL
Clc1ccc(S(=O)([O-])=Nc2cc(-c3sc(C(=O)c4c(F)c([O-])c(F)c(F)c4)cc3)ccc2)cc1	-0.17606999999999973	Fan	logHL
Clc1cc(/C=C/C(=O)N[C@@H]2c3nccc(-c4c(NC(=O)[C@H](C)CCC2)cc(NC(=O)OC)cc4)c3)c(-n2nnnc2)cc1	-0.1870900000000002	Fan	logHL
Fc1c2C(=O)C(C)=C(c3ccc(N4CCCCC4)cc3)Nc2cc(F)c1	-0.9143500000000017	Fan	logHL
P(=O)(OC[C@@H]1[C@@H](O)[C@@H](O)[C@](C#N)(c2n3N=CN=C(N)c3cc2)O1)(Oc1ccccc1)N[C@H](C(=O)OC(C)C)C	1.4153070000000003	Fan	logHL
Fc1c(OCC(=O)NCCCCCCCCNc2c3C(=O)N(C(=O)c3ccc2)C2C(=O)NC(=O)CC2)c(-c2nc(N3CCOCC3)sc2)ccc1F	-0.10055999999999977	Fan	logHL
Fc1cc2c(cc1)ccc(-c1c(-c3ccncc3)cc(N3CC[N+H](C)CC3)nn1)c2	-0.06213000000000017	Fan	logHL
Clc1c(F)ccc2n(CC(=O)[O-])nc(-c3c(CN(C(=O)C4CC4)CC)cc(C(F)(F)F)cc3)c12	0.5185140000000006	Fan	logHL
N#Cc1cnc(-c2ccc(C3(C)CC3)cc2)cc1	-0.23411000000000012	Fan	logHL
O=C(N(CC)c1cc(C=2n3ncc(C#N)c3N=CC=2)ccc1)C	0.035029000000001725	Fan	logHL
ClC12C3(C)C(=CC(=O)C=C3)CCC1C1C(C)(C(O)(C(=O)CO)C(C)C1)CC2O	0.44715804000000064	Fan	logHL
S(C(=O)C(C)(C)C)CCNC(=O)CC[C@H](N)C(=O)OCCCC	-0.7780599999999993	Fan	logHL
O(C)c1c(OC)cc2N=C(N(Cc3c(C#N)cccc3)C(=O)c2c1)N1C[C@H]([N+H3])CCC1	0.38614200000000076	Fan	logHL
Fc1c(-c2scc(-c3cc(C(=O)[O-])ccc3)n2)cccc1	0.49734400000000034	Fan	logHL
O=C(OCC)C(NC(=O)C1c2n(c(C(=O)c3ccccc3)cc2)CC1)CC(=O)OCC	-0.3467900000000001	Fan	logHL
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S(C(C(=O)[O-])(C)C)c1cc2c(cc1)CC(N(C(=O)Nc1ccc(N(C)C)cc1)CCCCC)C2	0.1950690000000001	Fan	logHL
O=C(N1CCC(C(=O)CCCC)CC1)c1n(Cc2ccc(OC)cc2)c2c(scc2)c1	-0.978809999999998	Fan	logHL
Clc1cc2c([nH]c(S(=O)(=O)NCc3ncc(-c4c(F)cc(F)cc4)cc3)c2)cc1	-0.029979999999999934	Fan	logHL
FC(F)(F)c1c(Oc2cc3C(=O)N=CN(Cc4c(F)cc(F)cc4)c3cc2)nccc1	0.2631620000000002	Fan	logHL
S(CCNC(=O)CC(O)(C)C)c1c(C(N=O)Nc2cc(C(F)F)c(F)cc2)non1	-0.028400000000000057	Fan	logHL
[SH0](=O)(Cc1ccc(C(F)(F)F)cc1)C	0.2631620000000002	Fan	logHL
O=C(OC)C(NC(=O)C(C)c1ccc(CC(C)C)cc1)C	-0.053890000999999785	Fan	logHL
O=C1N(Cc2c(C#N)cccc2)/C(=[N+]\2/C[C@H]([N+H3])CCC/2)/CC(=O)[N-]1	0.3324380000000001	Fan	logHL
FC(F)C(OC(=O)N[C@H]([C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4[C@](OC(=O)C)([C@H]3[C@H](OC(=O)c3cc(F)ccc3)[C@@](O)(C2(C)C)C1)CO4)c1ccccc1)(C)C	0.6476759999999999	Fan	logHL
[N+H](CCCC1(c2ccc(/C=C/c3ccccc3)cc2)OCc2c1ccc(C#N)c2)(C)C	-0.13471999999999984	Fan	logHL
Fc1c(-c2scc(C(=O)Nc3c(N4C[C@@H]([N+H3])C[C@@H](C)C4)ccnc3)n2)c(F)ccc1	-0.08793999999999974	Fan	logHL
Fc1cc(-c2sc3c(n2)cc(NC(=O)N2CCCC2)cc3)ccc1	-0.20993000000000003	Fan	logHL
Clc1c(N2C[C@@H]([N+H3])C3(C2)CC3)c(F)cc2C(=O)C(C(=O)[O-])=CN([C@H]3[C@@H](F)C3)c12	0.7817549999999999	Fan	logHL
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Fc1c2c(ccc(C=3NC(=O)C(C(/C=C\4/C(=O)[N-]C(=O)O/4)C4CC4)=CC=3)c2)ccc1	0.297322989999999	Fan	logHL
P(=O)(Oc1cc2[C@@H](NC(=O)C)CCc3c(c(OC)c(OC)c(OC)c3)-c2cc1)([O-])[O-]	0.301029999999999	Fan	logHL
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Clc1c(Cl)ccc(/[N+H]=C(/N=C\2/N(C(C)C)CC(=O)N/2)\NC(C)(C)C)c1	-0.17914000000000013	Fan	logHL
Clc1c2Oc3c(O[C@H]4[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@]([N+H3])(C)C5)[C@@H](O)[C@H](O)[C@@H](CO)O4)c4Oc5c(Cl)cc([C@@H](O)[C@H]6C(=O)N[C@H](C(=O)[O-])c7c(c(O)cc(O)c7)-c7c(O)ccc([C@H](C(=O)N6)NC(=O)[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@H]([N+H2]C)CC(C)C)[C@H](O)c(c1)cc2)c(c3)c4)c7)cc5	0.7520479999999999	Fan	logHL
Clc1cc2c(O[C@H]3CN(C(=O)[C@@H](NC(=O)OC(C(F)(F)F)(C)C)C(C)(C)C)[C@H](C(=O)N[C@@]4(C(=O)NS(=O)(=O)C5CC5)[C@H](C5CC5)C4)C3)ncc(OC)c2cc1	0.3289910000000004	Fan	logHL
O=C(NC[C@@H]([N+H](CC)CC)C)c1cc(N2CC(O)C2)nc(-c2c3n(nc2)C=CC(c2sccc2)=N3)c1	-0.014709999999999956	Fan	logHL
Clc1c(NC(=O)Nc2cn(-c3cc(C(=O)Nc4cc(C)[n+H]c(C)c4)ccc3)nc2)cccc1	-0.33095999999999953	Fan	logHL
Fc1c(NC(=O)c2cc(c(C[N+H3])cc2)-c2cc(C(=O)OCCC)ccc2)ccnc1	-0.4993499999999997	Fan	logHL
O=C(NCc1cc(C(=O)Nc2ccc(C[N+H](C)C)cc2)ccc1)c1cc(OC)c(OC)cc1	0.041392999999998195	Fan	logHL
Fc1ccc(-c2sc(Nc3nc(C)ccc3)c(C(=O)N)c2)cc1	-0.18708998999999993	Fan	logHL
Clc1cc(Cl)cc(Cc2c(C)n(CCO)nc2C)c1	-0.1870900000000002	Fan	logHL
Fc1cc2c(OCC(C(=O)Nc3c(OC)cc(-c4c[nH]nc4)cc3)C2)cc1	-0.4164600000000003	Fan	logHL
Fc1c(Nc2scc(-c3ccccc3)n2)cccc1	-0.4436999900000005	Fan	logHL
S(=O)(=O)(CC)c1cc(F)cc(Oc2cc(-n3c(C)nc4c(C(F)(F)F)cccc34)ccc2)c1	-0.3010299999999999	Fan	logHL
N(Cc1c(-c2ccccc2)cccc1)([C@@H]1C[N+H2]CC1)C1CCOCC1	0.1408220000000003	Fan	logHL
Clc1cnc(-c2n(C)c3c(c2C2CCCC2)ccc(C(=O)NC(C(=O)Nc2nc(OCC)c(/C=C/C(=O)[O-])nc2)(C)C)c3)nc1	0.361728	Fan	logHL
Fc1ccc(C2(CCC[N+H](C)C)OCc3c2ccc(-c2cc(N)ccc2)c3)cc1	-0.1436900000000001	Fan	logHL
S(=O)(=O)(C)c1cc(Oc2cc(-n3c(Cc4ccc(F)cc4)nc4c(C(F)(F)F)cccc34)ccc2)ccc1	-0.4164600000000003	Fan	logHL
Clc1cc2c(OC)cnc(O[C@H]3CN(C(=O)[C@@H](NC(O[C@@H](C(F)(F)F)C)=O)C(C)(C)C)[C@H](C(=O)N[C@@]4(C(=O)NS(=O)(=O)C5CC5)[C@H](C5CC5)C4)C3)c2cc1	0.37419799999999964	Fan	logHL
S(=O)(=O)(NC(=O)[C@]12NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)c4nn(C)nc4)CCCCC/C=C\[C@@H]1C2)C[C@H](Oc1c2c(c(C)c(OC)cc2)nc(OC(C)C)c1)C3)C1(C)CC1	0.07918099999999967	Fan	logHL
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O=C1C(=O)C(Nc2cc3c(C(=O)CCC3)cc2)=C1NCc1ncccc1	-0.15595999999999996	Fan	logHL
ClC=1C(=O)C(Cl)=C/C(=C/2\Nc3c(NC4CCC(CC(=O)N)CC4)c(C(=O)OCC)cnc3C=C\2)/C=1	-0.33095999999999953	Fan	logHL
O=C([O-])[C@@H](NC(=O)[C@H](NC(=O)c1cc(C)cc(C)c1)Cc1ccc(-c2cn(C)nc2)cc1)Cc1c2c([nH]c1)cccc2	0.07609400000000004	Fan	logHL
S(=O)(=O)(N1[C@H](C)CN(c2c(C(F)(F)F)cc(F)cc2)CC1)c1cc(N2CC(O)CC2)ccc1	-0.7368400000000006	Fan	logHL
O=C1C=C2[C@@](C)([C@@H]3[C@H]([C@H]4[C@@](C)(C(c5cnccc5)=CC4)CC3)CC32CC3)CC1	-1.7780599999999993	Fan	logHL
Fc1c([C@@H](NC(=O)c2ccc(-c3oc(-c4ccccc4)nn3)cc2)Cn2cncc2)c(F)cc(-c2ccc(F)cc2)c1	0.028164000000000057	Fan	logHL
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Clc1c(C)cc(OCCCC(=O)Nc2sc(C)cn2)cc1	-0.7780599999999993	Fan	logHL
Clc1cn(C[C@](O)(C(=O)Nc2cc(C(F)(F)F)c(C#N)cc2)C)nc1	0.2304489999999994	Fan	logHL
O=C([O-])c1ccc(C=2C(C)(C)[C@H]3[C@@](C)([C@@H]4[C@](C)([C@@]5(C)[C@@H]([C@H]6[C@H](C(=C)C)CC[C@]6(C(=O)[O-])CC5)CC4)CC3)CC=2)cc1	0.301029999999999	Fan	logHL
Fc1c(-c2cc(C)ncc2)ncc(CNC(=O)c2cc3[nH]c4c(c3cc2)cccc4)c1	-0.2867599999999996	Fan	logHL
S(CN1S(=O)(=O)c2c(c(CC)ccc2)C1=O)c1n(-c2ccccc2)nnn1	-0.04575999800000021	Fan	logHL
[N+H3]C(C)C1(c2sccc2)CCCCC1	0.40363499999999963	Fan	logHL
O1c2cc(-c3nc(ncc3)Nc3cc(ccc3)C[N+H2]C/C=C/CC1)ccc2	-0.0969099999999999	Fan	logHL
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Clc1c[n+]2c(C(=O)NCc3ccc(-c4ccccc4)cc3)c(CC)[nH]c2cc1	-0.42022	Fan	logHL
S(CC[N+H](C)C)c1nc(-c2nc(SC)nnc2)cnn1	0.2748499999999993	Fan	logHL
[O-][N+H]=C(NCC(C)(C)C)c1c(-c2ccccc2)cccc1	0.04805300000000089	Fan	logHL
Clc1c(OC)cc2Nc3c(C(=O)c2c1)ccc(Oc1c(OC(F)(F)F)cccc1)c3	-0.20993000000000003	Fan	logHL
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Clc1c(NC(=O)C2C(c3ccc(F)cc3)C[N+H2]C2)cc2c(C(=O)NC=C2)c1	0.007320999999999103	Fan	logHL
O=C([O-])c1ccc(-c2c(OC)ccc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)c2)cc1	0.301029999999999	Fan	logHL
Fc1c(-c2scc(-c3ccc(C(=O)[O-])cc3)n2)cccc1	0.5109469899999999	Fan	logHL
FC1(F)CCC(CN(C(=O)CO)CC[N+H]2[C@H]3CC(c4cc(C(=O)N)ccc4)C[C@@H]2CC3)CC1	0.17609099999999944	Fan	logHL
O=C(NC1CCC1)C[C@@H](NC(=O)c1nn(c(-c2c(OC)cccc2OC)c1)C1CCCCC1)CCC1CCCCC1	-0.9800500299999987	Fan	logHL
O=C(OC(OC(=O)C(C)C)c1cc(C)c2OP(OC[C@H]3O[C@@H](N4C(=O)NC(=O)C(C)=C4)C=C3)(=O)OCc2c1)C(C)C	-0.3010299999999999	Fan	logHL
Brc1ccc(-c2ccc(S(=O)([O-])=Nc3c(Cl)ccc(CO)c3)cc2)cc1	-0.12494000000000006	Fan	logHL
O=C(Nc1ccc(OCC[N+H](C)C)cc1)Nc1ccc(-c2nc(N3C4COCC3CC4)nc(C3CCOCC3)n2)cc1	-0.47715999999999986	Fan	logHL
Clc1c(NC(=O)Nc2cn(-c3c(F)ccc(C(=O)Nc4cnc(C)cc4)c3)nc2)cccc1	-0.07919999999999981	Fan	logHL
O=C(N1C[C@H](C[N+H]2C3CCC2CCC3)N(Cc2ccccc2)C(=O)C1)c1[nH]c2c(c1)cc(OC)cc2	-0.3979399999999999	Fan	logHL
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Clc1ccc(C2(O)CC[N+H](CCCC(=O)c3cc(F)ccc3)CC2)cc1	-1.9329299999999994	Fan	logHL
S(=O)([O-])(=Nc1cc(CO)ccc1)c1cc(C)c(-c2c(F)cc(F)cc2)cc1	-0.3010299999999999	Fan	logHL
O=C(NCc1cc(OC)ccc1)c1c2c([nH]c1)cc(-c1c[nH]nc1)cc2	-0.38018000000000024	Fan	logHL
Clc1c(NC(=O)Nc2cn(-c3cc(C(=O)Nc4cc(C)[n+H]cc4)ccc3)nc2)cccc1	-0.2730300000000002	Fan	logHL
Clc1c2nnn(-c3cc4NC(=O)Nc4cc3)c2cc(-c2n(Cc3ncc(C#N)cc3)ncc2)c1	0.28780200000000045	Fan	logHL
Fc1c(c(F)cc(NC(=O)C2COc3c(cccc3)C2)c1)-c1c[nH]nc1	-0.20993000000000003	Fan	logHL
Clc1c(NC(=O)Nc2cn(-c3cc(C(=O)Nc4cn(CC[N+H](C)C)nc4)ccc3)nc2)cccc1	-0.23411000000000012	Fan	logHL
O([C@@H]([C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(=O)C)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4[C@](OC(=O)C)([C@H]3[C@H](OCc3ccccc3)[C@@](O)(C2(C)C)C1)CO4)C(=O)CCCNC(=O)OCC1=C(C(=O)[O-])C2C(=O)[C@@H](NC(=O)Cc3ccccc3)C2[SH0](=O)C1	0.6611500000000003	Fan	logHL
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OC1C2[C@@](C)([C@@H]3[C@H]([C@H]4[C@@](C)(C(c5cc(C)cnc5)=CC4)CC3)C1)CCCC2	-1.7780599999999993	Fan	logHL
Clc1c(-c2c(CC)nc(SC(CC)C)c(CC)n2)ccc(Cl)c1	-0.5477500000000001	Fan	logHL
N#CCC(c1c(-c2ccccc2)[nH]c2c1cccc2)c1ccccc1	-0.1476999999999999	Fan	logHL
Fc1c(C=2Nc3c(C(=O)C=2)c2c(n(CC)cc2)cc3)cccc1	-0.7212500000000006	Fan	logHL
Clc1cc2[nH]c(c(C(CC(F)(F)F)c3occc3)c2cc1)-c1ccccc1	0.02734999999999875	Fan	logHL
FC(F)(F)Oc1cc(OC)c(-c2c(OC)nc(NC(CC)CC)c(CC)n2)cc1	-0.06213000000000017	Fan	logHL
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O(C)c1c(OC)cc(C2c3c(C(O)C4C2C(=O)OC4)cc2OCOc2c3)cc1OC	0.4393326900000001	Fan	logHL
O=C(N(Cc1cc(OC)ccc1)C1CC1)c1[nH]c2nc(-c3c[nH]nc3)ccc2c1	-0.34678999000000016	Fan	logHL
Clc1cc2[n+H]ccc(NCCC[N+H2]Cc3cnccc3)c2cc1	0.0	Fan	logHL
Ic1cc(F)c(Nc2n(C)c3C(=O)CCc3c2C(=O)NOC[C@H](O)CO)cc1	0.09690999999999839	Fan	logHL
Clc1c(C(=O)N2CCC3(OCC4(CO3)CC4)CC2)nn2C(C(F)(F)F)=CC(C3CC3)=Cc12	-0.3010299999999999	Fan	logHL
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O=C(Nc1cnc(C#N)cc1)c1ccc(C(C)(C)C)cc1	-0.07058000000000018	Fan	logHL
S(=O)([O-])(=NNC(=O)c1c(F)c(C)cc(-n2nccn2)c1)c1ccccc1	0.007320999999999103	Fan	logHL
Brc1ccc(C[C@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCC[N+H3])CCCC[N+H3])Cc4ccccc4)CCC/[N+H]=C(\N)/N)CCC/[N+H]=C(\N)/N)CCC(=O)N)CCC/[N+H]=C(\N)/N)CCC3)CCC/[N+H]=C(\N)/N)C)CC(C)C)CO)Cc3[nH]cnc3)CCCC[N+H3])CCC2)CCCC)(C)C)C(=O)[O-])cc1	0.4771209999999996	Fan	logHL
O=C(N(CCC[N+H](C)C)Cc1cc(OC)ccc1)c1c2c(n(C)c1)cc(-c1c[nH]nc1)cc2	-0.6320899999999994	Fan	logHL
O=C(Oc1cc(N2CCS(=O)(=O)CC2)ccc1)N1C(C)CN(c2ccccc2)CC1	-0.6020599999999998	Fan	logHL
Clc1ccc(S(=O)(=O)c2c(Cc3c(C)n(CC(=O)[O-])c4c3C(=O)NCC4)cccc2)cc1	0.07918099999999967	Fan	logHL
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Ic1cc(F)c(Nc2c(F)c(F)ccc2-c2oc(NCCCOC)nn2)cc1	-0.23411000000000012	Fan	logHL
Clc1cc2C(=O)c3c(Nc2cc1)cc(OCC[N+H](CCC)CCC)cc3	-0.698970000000001	Fan	logHL
O=C(NCCN1CC[N+H](C)CC1)C=1C2=Nc3c(C(=O)N2C=CC=1)cc1c(c3)cccc1	-0.14465999999999976	Fan	logHL
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O=C1N(CC)C(c2c(C)cc(C)cc2C)=NC(C)=C1N(CCC)CCC	-1.2218499999999999	Fan	logHL
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Clc1cc2[n+H]ccc(N/C(=N/CCC[N+H](CC)CC)/c3cnccc3)c2cc1	-0.22184999999999983	Fan	logHL
S(CCCO)c1nc(-c2nc(SCCCO)nnc2)cnn1	-0.022280000000000206	Fan	logHL
O=C(Nc1c(-n2cncc2)ccc(/C(=N/OC)/C)c1)c1sc(-c2ccccc2)nc1	-0.04576000000000015	Fan	logHL
FC(F)(F)CN1CCN(C[C@@H]2N(Cc3ccccc3)C(=O)CN(C(=O)c3[nH]c4c(c3)cc(OC)cc4)C2)CC1	-0.31578000000000006	Fan	logHL
Clc1c(Cl)c(-c2c(CC3CCCCC3)nc(C(=O)N3CC4(CS(=O)(=O)C4)C3)s2)ccc1S(=O)(=O)NC(C)(C)C	-0.5228799999999998	Fan	logHL
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Clc1c2nc(C)n(-c3cc(Oc4cc(S(=O)(=O)CC)ccc4)ccc3)c2ccc1	-0.3010299999999999	Fan	logHL
Clc1cc2[nH]c(c(C(C(C#N)C#N)c3ccccc3)c2cc1)-c1ccccc1	-0.3068899999999996	Fan	logHL
O=C(OCC(=O)c1ccccc1)CCC/C=C/1\CC2C(/C=C/C(O)C(CC#CC)C)C(O)CC2C\1	-0.24412514000000032	Fan	logHL
Clc1c(NC(=O)Nc2ccc(-c3c(C#N)c(N4CCOCC4)sc3-c3[nH]cnn3)cc2)cccc1	-0.01247000000000013	Fan	logHL
Clc1c(COc2cc3OCC4(c3cc2)C[N+H](CCC(=O)[O-])CCC4)c(Cl)ccc1	0.8789240099999998	Fan	logHL
S(=O)(=O)(c1ccc(F)cc1)[C@]12[C@H](N(C(=O)C3(O)CCC(C(=O)[O-])CC3)CC1)CCc1c2ccc(C(F)(C(F)(F)F)C(F)(F)F)c1	0.21748400000000015	Fan	logHL
Clc1ccc(-c2c(c(C3CC[N+H](CCOC)CC3)[nH]n2)-c2ccncc2)cc1	-0.44575000000000015	Fan	logHL
S(=O)(=O)([O-])[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(C(=O)N)cc3)CS[C@H]12)c1ccccc1	0.21484399999999904	Fan	logHL
S(=O)([O-])(=Nc1c(C)c(-c2sc(C(=O)c3c(F)c([O-])c(F)c(F)c3)cc2)ccc1)c1ccc(F)cc1	-0.2867599999999996	Fan	logHL
Clc1c([N+](=O)[O-])c2nc(C)n(Cc3ccc(-n4nccc4)cc3)c2cc1Cl	-0.19839000000000023	Fan	logHL
O=C(Nc1c(OCC[N+H]2CCCC2)cc(-c2c[nH]nc2)cc1)[C@@H]1NCc2c(cc(OC)cc2)C1	0.02118900000000055	Fan	logHL
O=C(N1C(C)Cc2c1ccc(C)c2)c1cc2N(C(C)C(=O)N(C)c2cc1)C1CC1	-0.698970000000001	Fan	logHL
O=C(Cn1c(c(C2CCCCC2)c2c1cc(C(=O)[O-])cc2)-c1ccccc1)N1CCC([N+H]2CCCC2)CC1	0.26717200000000013	Fan	logHL
O=C(N1C[C@H]([N+H3])CCC1)c1nn(c(OCc2onc(C)c2)c1)-c1ccc(C#N)cc1	0.5250449999999999	Fan	logHL
O=C(NCCc1c2c([nH]c1)ccc(OC)c2)C=1OC=CC(=O)C=1	0.0	Fan	logHL
O=C(N(CC)Cc1cc(OC)ccc1)Nc1ccc(-c2c[nH]nc2)cc1	-0.38018000000000024	Fan	logHL
O=C(NC(=[N+H2])N)c1c(n(-c2c(O)ccc3ncccc23)nc1)C1CC1	0.301029999999999	Fan	logHL
O(C)c1c(OC)cc(-c2nccc3c2cc(-c2cc4c([nH]cc4)cc2)cc3)cc1OC	-0.18822000000000025	Fan	logHL
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FC(F)(F)Oc1cc(CN(C(=O)c2ncn(C)c2)C2C[C@H]3[C@@H](C2)C[N+H2]C3)ccc1	-0.07919999999999981	Fan	logHL
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Fc1ccc(C2(CCC[N+H](C)C)OCc3c2ccc(-c2ccc(N)cc2)c3)cc1	-0.057149999999999895	Fan	logHL
Fc1c(F)ccc2[nH]c(CNc3nc(N4CCOCC4)nc4n(-c5cc(F)ccc5)cnc34)nc12	-0.5228800199999993	Fan	logHL
O=C(CCc1ccccc1)c1c(OCC(O)C[N+H2]C(CC)(C)C)cccc1	0.17609099999999944	Fan	logHL
S(=O)([O-])(=Nc1cc2S(=O)(=O)N=C(C3C(=O)N(CCC(C)(C)C)N=C(CC(C)(C)C)C3=O)Nc2cc1)C	-0.7780599999999993	Fan	logHL
Clc1c(C(=O)Nc2cc3-c4n(-c5cc(O)ccc5)nc(C(=O)N)c4CCc3cc2)cc(N2CC[N+H](C)CC2)nc1	0.0	Fan	logHL
O(C)c1c(-c2[nH]c3ncnc(N[C@H](CO)c4ccccc4)c3c2)ccc(C[N+H2]CCN2CCOCC2)c1	0.15745700000000135	Fan	logHL
Brc1ccc(NC(=O)NC(C(=O)Nc2cnccc2)C2CCCC2)cc1	0.1408220000000003	Fan	logHL
O=C(N(N=Nc1ccc(C#N)cc1)C)[C@@H](NC(=O)c1ccccc1)C	0.20412000000000113	Fan	logHL
Clc1ccc(OCCCCCCN/C(=N\C#N)/Nc2cc[n+](COC(=O)OCCOCCOCCOC)cc2)cc1	-0.3010299999999999	Fan	logHL
O(CCOc1cc(c(C)cc1)-c1c2c(sc1)ccc(COc1ccc([C@@H](C#CC)Cc3nnn[n-]3)cc1)c2)C	-0.06213000000000017	Fan	logHL
O(CCCN1c2c(O[C@@H](C)C1)ccc(-c1c(N)nc(N)nc1CC)c2)C	-0.3108099999999996	Fan	logHL
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O(C)c1cc2[C@@]3([C@H](c4cc5[nH]nc(/C=C/c6ccc(C[N+H](C)C)cc6)c5cc4)C3)C(=O)Nc2cc1	-0.2218499899999998	Fan	logHL
O=C(N(CC[N+H]1[C@H]2CC(c3cc(C(=O)N)ccc3)C[C@@H]1CC2)CC1CCOCC1)CO	0.17609099999999944	Fan	logHL
FC(F)(F)C1(c2ccc(-c3ncc(F)cc3)cc2)CC1	0.028164000000000057	Fan	logHL
Clc1ccc(C2N(CCc3ccc(OC)cc3)C(=O)N(N=S(=O)([O-])C)C2)cc1	-0.3010299999999999	Fan	logHL
FC(F)(F)Oc1c(-c2c(CC)nc(NC(CC)CC)c(CC)n2)ccc(OC)c1	-0.5739799999999995	Fan	logHL
Clc1ccc(N2CCN(c3cc(F)c(C(=O)N[C@@H](C(=O)Nc4ccncc4)Cc4c5c([nH]c4)cccc5)cc3)CC2)cc1	-0.9329299999999994	Fan	logHL
O([C@H](C(=O)[O-])c1c(c(C)c(-c2n(C)c3c(n2)ccc(C)c3)nc1C)-c1c(C)c2N(C)CCOc2cc1)C(C)(C)C	0.19948100000000019	Fan	logHL
[N+H2](Cc1cc(C#N)ccc1)C1CCC(n2c3c(nc2)cnc2[nH]ccc32)CC1	-0.0969099999999999	Fan	logHL
O=C(OCOC(=O)CCc1cc2c(OP(OC[C@H]3O[C@@H](N4C(=O)NC(=O)C(C)=C4)C=C3)(=O)OC2)cc1)C(C)(C)C	-0.5016899700000006	Fan	logHL
S(=O)(=O)(NC(C(=O)[O-])Cc1ccc(OCCCCC2CC[N+H2]CC2)cc1)CCCC	0.2041199799999996	Fan	logHL
Clc1c2c(nc(-c3ccc(OC)cc3)c1)cc(C(=O)N1CCN(C(=O)OCCC)CC1)cc2	-0.33095999999999953	Fan	logHL
S(=O)(=O)(N(C)c1c(-c2n3N=C(Nc4ccc(N5CC[N+H](C[C@@H](O)C)CC5)cc4)N=Cc3cc2)cccc1)C	-0.23411000000000012	Fan	logHL
Clc1c(C(=O)N(CC[N+H3])c2ccc(OCc3cc(C)cc(C)c3)cc2)cccn1	-0.1870900000000002	Fan	logHL
O(C)c1cc2c(C3C(=O)N(CCCC[N+H]4CCC(c5c6c([nH]c5)cccc6)CC4)C(=O)C3)c[nH]c2cc1	-0.7569600000000005	Fan	logHL
FC(F)(F)c1ccc(N=S2(=O)CCNCC2)cc1	0.2631620000000002	Fan	logHL
O=C(NCc1ccc(-c2cc(C)ncc2)cc1)c1cc2[nH]c3c(c2cc1)cccc3	-0.3010299999999999	Fan	logHL
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O=C(c1ccncc1)C1=C(CC)NC(=O)N1	0.12057399999999859	Fan	logHL
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FC(F)(F)Oc1c(CC(N2CC[N+H2]CC2)c2c(F)cccc2)cccc1	0.25935499999999956	Fan	logHL
O=C(Nc1n[nH]c(-c2scc(C#N)c2)c1)c1ccc(NC2CC[N+H](C)CC2)cc1	0.013680000000001108	Fan	logHL
S(=O)(=O)(/N=C(\OC)/CCCC)c1ccc(C)cc1	-0.33096000999999964	Fan	logHL
O=C(N[C@H](C(=O)c1sc2c(n1)cccc2)CCC/[N+H]=C(\N)/N)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)Cc1ncsc1)C(C)C	0.0	Fan	logHL
Fc1c(Nc2ncnc3c2cc(OC)c(OCc2cnccc2)c3)c(C)c(O)cc1	-0.11540000000000007	Fan	logHL
FC(F)Oc1ccc([C@@]2(c3cc(C#CCCOC)ccc3)C(=O)N(C)C(N)=N2)cc1	-0.31578000000000006	Fan	logHL
O=C(N(CC[N+H]1[C@H]2CC(c3cc(C(=O)N)ccc3)C[C@@H]1CC2)CC1CCCCC1)C	0.02118900000000055	Fan	logHL
Fc1cc2c(cc(C(=O)N[C@H](C(=O)Nc3ccncc3)Cc3c4c([nH]c3)cccc4)cc2)cc1	-0.6320899999999994	Fan	logHL
Fc1c(F)ccc(-c2cc(F)c(C(=O)N[C@@H](C(=O)Nc3ccncc3)Cc3c4c([nH]c3)cccc4)cc2)c1	-0.4918300000000001	Fan	logHL
Clc1cc2[n+H]ccc(NCC[N+H2]Cc3sc(-c4ccc(NC(=O)C)cc4)cc3)c2cc1	-0.3467900000000001	Fan	logHL
P(=O)(OCC)(C)c1ccc(C(=O)Nc2cc(Nc3nc(-c4cnccc4)ccn3)c(C)cc2)cc1	-0.0969099999999999	Fan	logHL
FC(F)(F)c1cc(CN(C(=O)C2CC2)CC)c(-n2c3ncccc3c(CC(=O)[O-])c2)cc1	0.3617280100000004	Fan	logHL
O=C(N(C)c1cc(C)ccc1)c1sc(-c2cc(C)ncc2)cc1	-0.4559300000000005	Fan	logHL
Nc1nc(-c2cc3nc(C4COc5c(cccc5)C4)[nH]c3cc2)ccn1	-0.13471999999999984	Fan	logHL
O=C(N([C@H](C(=O)N1[C@H](C(=O)N2[C@H](C(=O)NC(C)(C)C)CCC2)CCC1)C(C)C)C)[C@@H](NC(=O)[C@@H]([N+H](C)C)C(C)C)C(C)C	-0.24413000000000018	Fan	logHL
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Clc1c(CNC(=O)N2CCC(Oc3ccccc3)CC2)ccc(Cl)c1	-0.4559300000000005	Fan	logHL
S(=O)(=O)(N(COC(=O)c1ccccc1)c1nc(C)cc(C)n1)c1ccc(N)cc1	-0.16114999999999996	Fan	logHL
Clc1nccc2n(CC(=O)[O-])c(C)c(Cc3c(S(=O)(=O)c4ccccc4)cccc3)c12	0.301029999999999	Fan	logHL
O=C(Oc1c[n+](C)ccc1)N(C)C	0.17609099999999944	Fan	logHL
O=[SH0]1c2c(C(c3c(C)cccc3)=C1)cc(COc1ccc([C@@H](C#CC)Cc3nnn[n-]3)cc1)cc2	-0.33096000999999964	Fan	logHL
Clc1cnc(-c2n(C)c3c(c2C2CCCC2)ccc(C(=O)NC2(C(=O)Nc4cc(OCC)c(/C=C/C(=O)OCC[N+H](C)C)cc4)CCC2)c3)nc1	0.17609099999999944	Fan	logHL
Clc1cc2[n+H]ccc(N/C(=N/C3CC[N+H](Cc4ccccc4)CC3)/C(C)C)c2cc1	-0.38018000000000024	Fan	logHL
[S+@](=O)(N)(CC[C@H]([N+H3])C(=O)[O-])CCCC	0.22530900000000098	Fan	logHL
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FC1CCN(C[C@@H]2N(Cc3ccccc3)C(=O)CN(C(=O)c3[nH]c4c(c3)cc(C3CC3)cc4)C2)CC1	-0.4164600099999996	Fan	logHL
S(=O)(=O)(C)c1c(Nc2c(C(=O)NC)nnc(Nc3ncccc3)c2)cccc1	-0.0969099999999999	Fan	logHL
O=C(NC(=[N+H2])N)c1c(n(-c2c(OC)ccc3ncccc23)nc1)C1CC1	0.30103001000000057	Fan	logHL
O=[N+](OC(CO[N+](=O)[O-])CCCC(=O)OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H]([N+H3])C2)c2c([O-])c3C(=O)c4c(OC)cccc4C(=O)c3c([O-])c2C1)[O-]	0.77815098	Fan	logHL
O=C(N(CC[N+H]1[C@H]2CC(c3cc(C(=O)N)ccc3)C[C@@H]1CC2)CC1CCCCC1)Cc1nnn[n-]1	0.17609099999999944	Fan	logHL
Clc1c(-c2c(C)nc(NC(CC)CC)c(C)n2)ccc(Cl)c1	-0.31578000000000006	Fan	logHL
FC(F)(F)c1nc2c(N3CCC([N+H]4CCN(c5c6ncccc6cc(OC)c5)CC4)CC3)cccc2c(OC)c1	-0.6641399999999995	Fan	logHL
Fc1ccc(C(CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1	-0.25964	Fan	logHL
O(C)c1c(OC)cc(-c2nccc3[nH]c(-c4cc5c([nH]cc5)cc4)nc23)cc1OC	-0.12155999999999982	Fan	logHL
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O=C(N(N(C#N)C)C)C1(NC(=O)C=2C(=O)Oc3c(ccc(N(CC)CC)c3)C=2)CCCCC1	-0.30103000999999974	Fan	logHL
O([C@H](C(=O)[O-])c1c(c(C)c(-c2cc(C)c(C)cc2)nc1C)-c1c(C)c2c(OCCC2)cc1)C(C)(C)C	0.0542300010000004	Fan	logHL
S(=O)([O-])(=NNC(=O)c1c(F)c(C)cc(-n2nccc2)c1)c1ccccc1	0.09690999999999839	Fan	logHL
O=C(NCCO)/C=C/c1ccccc1	0.1303339999999995	Fan	logHL
O=C([O-])c1ccc(N=NN(C)C)cc1	0.3979400000000001	Fan	logHL
Clc1c(NC(=O)CSc2n(-c3c(Cl)cc(C(C)(C)C)cc3)nnn2)ccc(S(=O)(=O)N)c1	-0.4164600000000003	Fan	logHL
Fc1c2C(=O)c3c(Nc2cc(F)c1)cc(OCC[N+H](CCC)CCC)cc3	-0.5739799999999995	Fan	logHL
FC(F)(F)Oc1cc(CN(C(=O)c2ncn(C)c2)C2C[C@@H]3[C@@H](C[N+H](C)C3)C2)ccc1	-0.29387999000000004	Fan	logHL
FC(F)(F)C(OC(=O)N[C@H]([C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4[C@](OC(=O)C)([C@H]3[C@H](OC(=O)c3ccccc3)[C@@](O)(C2(C)C)C1)CO4)c1ccccc1)(C)C	0.6002100000000002	Fan	logHL
FC(F)(F)c1cc(CN(C(=O)C2CC2)CC)c(-c2nn(CC(=O)[O-])c3c2c(C)ccc3)cc1	0.361728	Fan	logHL
S(=O)(=O)(C)c1cc(Oc2cc(-n3c(CC(C)C)nc4c(C(F)(F)F)cccc34)ccc2)ccc1	-0.30103000999999974	Fan	logHL
Fc1c(N(CC)Cc2cnccc2)ccc(-c2ccc(F)cc2)c1	-0.44575000000000015	Fan	logHL
FC(F)(F)CNc1c(-c2cc(C(=O)NC(C)(C)C)ccc2)cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2n1	-0.13471999999999984	Fan	logHL
S(=O)([O-])(=NN1C(=O)N(CCc2ccc(OC)cc2)[C@H](c2ccc(OC)cc2)C1)C	-0.41639999999999994	Fan	logHL
O=C(Nc1ccc(N2CC[N+H](C)CC2)cc1)Nc1ccc(-c2nc(N3C4COCC3CC4)nc(N3[C@H](C)COCC3)n2)cc1	-0.5228799999999998	Fan	logHL
Clc1cc2[n+](c(C(=O)NCc3cc4nc(CN5CCOCC5)oc4cc3)c(CC)[nH]2)cc1	-0.41262999999999955	Fan	logHL
O=C(N1C[C@H](Cc2ccccc2)N(Cc2c(OC)cccc2)C(=O)C1)c1[nH]c2c(c1)cc(C1CC1)cc2	-0.23411000000000012	Fan	logHL
Fc1cc2c(OCC(c3[nH]c4c(n3)cc(-c3nc(N)ncc3)cc4)C2)cc1	-0.12494000000000006	Fan	logHL
S(=O)(=O)(CNc1cc2Nc3nc(-c4cc(OCC/C=C/C[N+H](C)Cc(c1)c2)ccc4)ccn3)CC	-0.3010299999999999	Fan	logHL
S(=O)(=O)(N(Cc1nc[nH]c1)c1ccc(-c2sc3c(n2)cccc3)cc1)C	-0.2730300099999999	Fan	logHL
O=C([O-])[C@@H](NC(=O)[C@H](N(C(=O)c1cc(C)cc(C)c1)C)Cc1ccc(-c2ccccc2)cc1)Cc1c2c([nH]c1)cccc2	0.06069799999999978	Fan	logHL
O=C1N=C(c2cc(O)ccc2)NC=2Oc3c(cc(C(C)C)cc3)CC1=2	-0.2029400000000003	Fan	logHL
Fc1c(OC)cc2C(=O)N(Cc3c(C#N)cccc3)C(N3C[C@H]([N+H3])CCC3)=Nc2c1	0.35545199999999944	Fan	logHL
O=C(NC1C(=O)N2C(C(=O)OCCNC(=O)C3=CN(C)C=CC3)C(C)(C)SC12)Cc1ccccc1	-0.4903900000000004	Fan	logHL
O=C([C@@H](O)C)N1CCC(N2C(=O)N(C)c3c2c2nc(-c4cnc(C)cc4)ccc2nc3)CC1	-0.19044000000000022	Fan	logHL
Fc1ccc(C2(CCC[N+H](C)C3CC=C(c4c5c([nH]c4)cccc5)CC3)OCc3c2ccc(C#N)c3)cc1	-0.06213000000000017	Fan	logHL
O=C(N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)[C@H](N)C1=CCC=CC1	-0.07058000000000018	Fan	logHL
Fc1c(-c2ccccc2)ccc(C(=O)N[C@H](C(=O)Nc2ccncc2)Cc2c3c([nH]c2)cccc3)c1	-0.5739799999999995	Fan	logHL
Clc1cc(Cl)cc(Nc2nc(N[C@H]3[C@H](O)COC3)c(C(=O)NC3CC[N+H](C)CC3)cn2)c1	0.09096299999999966	Fan	logHL
FC(F)(F)c1cc(-c2cc(C(=O)[O-])cnc2)cc(C2(C(C)C)C(C#N)=C(N)Oc3n[nH]c(C)c23)c1	0.02816399899999838	Fan	logHL
Fc1cc(F)cc([C@H]2N(C(=O)C3CCN(c4nc(C#N)ncc4)CC3)N=CC2)c1	0.3222189999999994	Fan	logHL
O=C(NC(C)(C)c1ccccc1)c1nn(C(C)(C)C)c2[C@H]3[C@H](C3)Cc12	-0.47715999999999986	Fan	logHL
O=C(Nc1ccc(Oc2c3c(cncc3)ccc2)cc1)N1CCN(c2ncnc3c2cc(OCCOC)c(OCCOC)c3)CC1	-0.6020600199999999	Fan	logHL
FC(F)(F)c1nc2c(N3CCC([N+H]4CCN(c5c6ncccc6cc(OC)c5)CC4)CC3)ccc(F)c2c(OC)c1	-0.6020599999999998	Fan	logHL
Fc1cc(-c2nc(CCNC(=O)c3ccccc3)sc2)ccc1	-0.43568999999999947	Fan	logHL
FC(F)(F)c1ccc(N2CCC(N(c3cnccc3)c3ccc(C#N)cc3)CC2)cc1	-0.1356700099999998	Fan	logHL
O(CC)c1c(-c2c(O)c(C[N+H]3CCC([N+H3])CC3)cc(CC=C)c2)cc(CC=C)cc1	0.3374590000000001	Fan	logHL
O=C([O-])Cc1cc2/C(=C/CC[N+H](C)C)/c3c(cccc3)COc2cc1	0.47712126000000005	Fan	logHL
Clc1cnc(-c2n(C)c3c(c2C2CCCC2)ccc(C(=O)NC2(C(=O)Nc4nnc(/C=C/C(=O)[O-])c(OCC)c4)CCC2)c3)nc1	0.35545199999999944	Fan	logHL
Fc1c2N=C(C)c3c(C)nc(-c4c(C)cncc4)n3-c2cc(OCC2CC2)c1	-0.5228800199999993	Fan	logHL
Clc1ccc(-c2oc3c(n2)cc(S(=O)(=O)CC)cc3)cc1	0.06069799999999978	Fan	logHL
Clc1cnc(N2CCC(OC=3C(Cl)=CN(c4nc(C)c(N5C(=O)[C@@H](O)CC5)cc4)C(=O)C=3)CC2)nc1	0.17454400000000062	Fan	logHL
Brc1cc2c(nc(OC)c([C@H]([C@@](O)(CC[N+H](C)C)c3cc(OC(F)F)ccc3)c3c(OC)c(OC)ncc3)c2)cc1	0.007320999999999103	Fan	logHL
[N+H3]CCCCN(C[C@@H]1[N+H2]Cc2c(cccc2)C1)[C@@H]1c2ncccc2CCC1	0.0	Fan	logHL
O=C(NCC1CCC(CCOc2ccccc2)CC1)c1nnc([O-])cc1	-0.47715999999999986	Fan	logHL
ClC=1C(=O)C(Cl)=CN(CC(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4sc(C)nn4)CS[C@H]23)C=1	0.281033	Fan	logHL
Clc1cc2[C@@H](C)C[N+H](CCC3CCC(NC(=O)N(C)C)CC3)CCc2cc1	-0.2635999999999996	Fan	logHL
O=C(N)C(Oc1cc2S(=O)(=O)N=C(C3C(=O)N(CCC(C)C)N=C(c4sccc4)C3=O)Nc2cc1)CC	-0.4559300000000005	Fan	logHL
FC(F)(F)c1cc(OC)c(-c2c(CC)nc(NC(CC)CC)c(OC)n2)cc1	0.08529099999999941	Fan	logHL
[N+H3]Cc1c(-c2c(C)cccc2)ccc2ncn(C)c12	0.4842999999999998	Fan	logHL
O=C([O-])[C@@H](NC(=O)[C@H](NC(=O)c1cc(C)cc(C)c1)Cc1ccc(-c2cncnc2)cc1)Cc1c2c([nH]c1)cccc2	0.1166079999999988	Fan	logHL
Clc1cc(/C=C/C(=O)N[C@@H]2c3nccc(-c4c(N[C@@H](C(=O)OCC)CCCC2)cc(NC(=O)OC)cc4)c3)c(-n2nnnc2)cc1	-0.3010299999999999	Fan	logHL
S=C=NCCCCCCCC(=O)Nc1ccc(Nc2nc3n(c(C(=O)N(C)C)cc3cn2)C2CCCC2)cc1	-0.25964	Fan	logHL
S(=O)(=O)(N1CCOCC1)c1ccc(-c2cc(c(N)nc2)-c2cnc(OC)cc2)cc1	0.04921800000000132	Fan	logHL
O=C(N1C[C@H](Cc2ccccc2)N(Cc2cc(C3(O)COC3)ccc2)C(=O)C1)c1[nH]c2c(c1)cc(C)cc2	-0.47715999999999986	Fan	logHL
O=C(N)c1ccc(C=2N=Cc3n(c(-c4ccc(O)cc4)cn3)C=2)cc1	0.0	Fan	logHL
Clc1c2Oc3c(O[C@H]4[C@H](O[C@@H]5O[C@@H](C)C(O)[C@](NCC[N+H2]CCCCCCCCCC)(C)C5)[C@@H](O)[C@H](O)[C@@H](CO)O4)c4Oc5c(Cl)cc([C@@H](O)[C@H]6C(=O)N[C@@H](C(=O)[O-])c7c(c(O)c(C[N+H2]CP(=O)([O-])[O-])c(O)c7)-c7c(O)ccc([C@H](C(=O)N6)NC(=O)[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@@](NC(=O)[C@H]([N+H2]C)CC(C)C)(C)[C@H](O)c(c1)cc2)c(c3)c4)c7)cc5	0.8450980199999999	Fan	logHL
FC(F)(F)c1nn[c-](C(=O)N2Cc3c4c([nH]c3CC2)ccc(OC)c4)c1	-0.15489999999999998	Fan	logHL
Fc1c(Cc2nnc3C(C)(C)CN(C(=O)CN4[C@@H](CN5C(=O)c6c(cc(F)cc6)C5)C[N+H2][C@H](C)C4)c3c2)ccc(F)c1	-0.20993000000000003	Fan	logHL
O=C(N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)[C@H](N)c1ccc(O)cc1	0.041393001000000054	Fan	logHL
OC(C([N+H2]CCc1ccc(O)cc1)C)c1ccc(O)cc1	0.4149730000000005	Fan	logHL
O=C(Nc1ccccc1)c1noc(-c2nc(Nc3ccc(C)cc3)sc2)c1	-0.23284000000000016	Fan	logHL
S(=O)([O-])(=Nc1ccccc1)c1n(C)c(c(-c2ccccc2)n1)-c1ccccc1	-0.3467900000000001	Fan	logHL
O=C(N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C)CS[C@H]12)[C@H](N)c1ccc(O)cc1	0.07918099999999967	Fan	logHL
O=C1N(NC(CO)CO)C(=O)c2c3c([nH]c4c3ccc(O)c4)c3n([C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)c4c(c3c12)ccc(O)c4	0.6031439999999999	Fan	logHL
Fc1ccc(Nc2oc(-c3cc(C[N+H3])ccc3)cn2)cc1	-0.08709000000000021	Fan	logHL
FC(F)(F)CN1C(=O)/C(=C/C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(N=O)c4nc(N)sc4)[C@H]3SC2)/CC1	0.5797839800000002	Fan	logHL
O=C(N[C@H](c1nnn(C2(C#N)CC2)c1)C1CCCCC1)C1CCCC1	-0.47716001	Fan	logHL
O=C(OC[C@]1(C)[C@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H](/C=C/C=3C(=O)OCC=3)C(=C)CC[C@H]12)CCC(=O)[O-]	0.27875399999999995	Fan	logHL
Brc1ccc(C[C@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOC)CCCC[N+H3])Cc4ccccc4)CCC/[N+H]=C(\N)/N)CCC/[N+H]=C(\N)/N)CCC(=O)N)CCC/[N+H]=C(\N)/N)CCC3)CCC/[N+H]=C(\N)/N)C)CC(C)C)CO)Cc3[nH]cnc3)CCCC[N+H3])CCC2)CCCC)(C)C)C(=O)[O-])cc1	0.4471579999999996	Fan	logHL
O=C(N(C)c1ccc(C)cc1)c1sc(-c2cc(C)c(C)cc2)cc1	-0.47715999999999986	Fan	logHL
S(=O)([O-])(=Nc1cc(c(Oc2ccccc2)cc1)-c1n2c(c(C)c1)C(=O)NC=C2)C	-0.32486000000000026	Fan	logHL
Brc1ccc(NC(=O)NC(C(=O)Nc2cnccc2)C2CC2)cc1	0.12483000000000051	Fan	logHL
O=C(Oc1cc2c(CC)c3c(nc2cc1)C=1N(C(=O)C2=C([C@@](O)(CC)C(=O)OC2)C=1)C3)N1CCC(NC(=O)c2c(c(-c3c(O)cc(O)c(C(C)C)c3)on2)-c2ccc(C[N+H]3CCOCC3)cc2)CC1	0.4149730000000005	Fan	logHL
O=C(NCC[N+H](C)C)c1cc2c(OCC(C(=O)Nc3ccc(-c4c[nH]nc4)cc3)C2)cc1	-0.23411000000000012	Fan	logHL
c1(C2C[N+H2]CC2)[nH]c2ncccc2c1	0.34888900000000017	Fan	logHL
Clc1nc2[C@@H](NC(=O)c3c(F)cc(C)cc3F)CCC[C@H](C)CC(=O)Nc3c(-c1[nH]2)ccc(NC(=O)OC)c3	-0.12494000000000006	Fan	logHL
Brc1c(OC)ccc2c(O[C@H]3CN(C(=O)[C@H](C(C)(C)C)CC(=O)Nc4ccccc4)[C@H](C(=O)N[C@@]4(C(=O)NS(=O)(=O)C5CC5)[C@H](C=C)C4)C3)cc(OCC)nc12	0.18098600000000106	Fan	logHL
O=C(N[C@H](C(=O)N[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)N)CCC/[N+H]=C(\N)/N)CCC1)CCC/[N+H]=C(\N)/N)Cc1cc2c(cc1)cccc2)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1N(C(=O)C)Cc2c(ccc(O)c2)C1)Cc1ccccc1)CC(C)C	0.3751150000000001	Fan	logHL
O=C(NC1CCC1)C[C@@H](NC(=O)c1nn(c(-c2c(OC)cccc2OC)c1)C1CCCC1)CCC1CCCCC1	-0.982129999999999	Fan	logHL
Clc1cnc(-c2n(C)c3c(c2C2CCCC2)ccc(C(=O)NC2(C(=O)Nc4cc(OCC)c(/C=C/C(=O)[O-])cc4)CCC2)c3)cc1	0.1303339999999995	Fan	logHL
Clc1c(C)c2NC(C)(C)[C@H](O)[C@@H](C)c2cc1-c1c2[nH]ccc2ccc1	-0.4559300000000005	Fan	logHL
Clc1c(Cl)cccc1S(=O)(=O)N1CCN(c2nnc(C(=O)NCc3ccccc3)cc2)CC1	-0.5739799699999995	Fan	logHL
FC(F)Oc1ccc([C@@]2(c3cc(/C=C/C4CC4)ccc3)C(=O)N(C)C(N)=N2)cc1	-0.38018000000000024	Fan	logHL
Clc1c(Cl)ccc2Nc3c(C(=O)c12)ccc(OCC[N+H](CCCC)CCCC)c3	-0.698970000000001	Fan	logHL
O=C(OCCOCCO)[C@@H](C)c1cc2c(cc(OC)cc2)cc1	-0.1915899999999997	Fan	logHL
O(C)c1c(C(=[N+H][O-])NC2CCCCC2)cccc1	0.3289910000000004	Fan	logHL
O(CC1CC1)c1c(CC(N2CC[N+H2]CC2)c2ccccc2)cccc1	0.1461279999999987	Fan	logHL
Fc1cnc(-c2n(C3CCCCC3)c3c(c2C)cc(C(=O)NC(C(=O)Nc2nc(OCC)c(/C=C/C(=O)[O-])nc2)(C)C)cc3)cc1	0.1950690000000001	Fan	logHL
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Clc1c(Cl)ccc2Nc3c(C(=O)c12)ccc(OCCC[N+H](CCCC)CCCC)c3	-0.698970000000001	Fan	logHL
S(=O)(=O)(N1[C@H](C)CN(c2c(C(F)(F)F)cc(F)cc2)CC1)c1sc([C@@](O)(C(F)(F)F)C(=O)N)cc1	-0.30103000999999974	Fan	logHL
O=C(Oc1cc(N2CCS(=O)(=O)CC2)ccc1)N1CCC(c2ccc(N(C)C)cc2)CC1	-0.6020599999999998	Fan	logHL
O=C1/C(=C/c2cc3[nH]nc(/C=C/c4ccncc4)c3cc2)/c2c(N1)cccc2	-0.31578001000000033	Fan	logHL
O(CC(O)C[N+H2]C(C)C)c1c(CC=C)cccc1	0.3979400000000001	Fan	logHL
O=C1c2c3c(n(CC)cc3)ccc2NC(c2ccccc2)=C1	-0.5401599999999996	Fan	logHL
O=C(NCC[N+H](C)C)c1cc2c(OCC(c3sc4c(n3)ccc(-c3c[nH]nc3)c4)C2)cc1	-0.23411000000000012	Fan	logHL
Clc1c(NC(=O)Nc2cn(-c3c(C)sc(C(=O)N[C@H]4COCC4)c3)nc2)c(F)ccc1	-0.17606999999999973	Fan	logHL
Fc1c(C(C[N+](=O)[O-])c2c(-c3cc(F)ccc3)[nH]c3c2ccc(F)c3)cccc1	-0.06636000000000017	Fan	logHL
Fc1c(-c2[nH]c3ncc(-c4c(F)cccc4)cc3n2)cc(NC(=O)N2CCCC2)cc1	-0.5451600000000001	Fan	logHL
FC(F)(F)c1ccc(N(c2cnccc2)C2CCN(c3ccccc3)CC2)cc1	-0.3053899999999997	Fan	logHL
O=C([O-])/C=C/c1c(OCC)cc(NC(=O)C2(NC(=O)c3cc4n(C)c(c(C5CCCC5)c4cc3)-c3nc(N)ccc3)CCC2)cc1	0.1139430000000013	Fan	logHL
Fc1c(C(C[N+](=O)[O-])c2c(-c3cc(F)ccc3)[nH]c3c(F)cccc23)cccc1	-0.06133000000000022	Fan	logHL
Fc1cnc(-c2n(C)c3c(c2C2CCCC2)ccc(C(=O)NC2(C(=O)Nc4cc(OCC)c(/C=C/C(=O)[O-])cc4)CCC2)c3)cc1	0.07918099999999967	Fan	logHL
Fc1c2c(c(N3CCC([N+H]4CCN(c5c6ncccc6cc(OC)c5)CC4)CC3)cc1)ncc(F)c2	-1.0791999999999997	Fan	logHL
Clc1c(C)c(Nc2c(C(=O)[O-])cccc2)ccc1	0.3324380000000001	Fan	logHL
Clc1c(C)ccc(N=S(=O)([O-])c2c(F)cc3NC(=O)CCc3c2)c1	-0.4182799999999999	Fan	logHL
S(C[C@H]([N+H3])C(=O)[O-])CCCC/C=C(\NC(=O)[C@@H]1C(C)(C)C1)/C(=O)[O-]	-0.06549999900000006	Fan	logHL
Clc1c2Oc3c(O[C@H]4[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@](NCC[N+H2]CCCCCCCCCC)(C)C5)[C@@H](O)[C@H](O)[C@@H](CO)O4)c4Oc5c(Cl)cc([C@@H](O)[C@H]6C(=O)N[C@H](C(=O)[O-])c7c(c(O)c(C[N+H2]CP(=O)([O-])[O-])c(O)c7)-c7c(O)ccc([C@H](C(=O)N6)NC(=O)[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@H]([N+H2]C)CC(C)C)[C@H](O)c(c1)cc2)c(c3)c4)c7)cc5	0.8471609999999997	Fan	logHL
OC(C[N+H2]C(C)(C)C)c1oc2c(CC)cccc2c1	0.361728	Fan	logHL
O(C(C)C)c1ccc(-c2occ(C[N+H2]C(CCCCC)C)n2)cc1	0.1139430000000013	Fan	logHL
Clc1c2nc(C(C)C)n(-c3cc(Oc4cc(S(=O)(=O)C)ccc4)ccc3)c2ccc1	-0.3010299999999999	Fan	logHL
Clc1c(-c2cc3C(=O)CC(=O)Nc3cc2)[nH]c([C@@H](NC(=O)/C=C/c2c(-n3nnnc3)ccc(Cl)c2)Cc2ccccc2)n1	-0.029979999999999934	Fan	logHL
O=C(Oc1cc(N2CCS(=O)(=O)CC2)ccc1)N1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1	-0.6020599999999998	Fan	logHL
Fc1c(N2CC(C)[N+H2]CC2)c(F)cc2C(=O)C(C(=O)[O-])=CN(CC)c12	0.9030900000000001	Fan	logHL
Clc1c(F)c(-n2ncc(C(=O)N[C@@H]3c4nccc(-c5c(NC(=O)[C@H](C)CCC3)cc(NC(=O)OC)cc5)c4)c2)ccc1	-0.00731000000000004	Fan	logHL
O=C(N[C@H](c1nnn(C2(C#N)CC2)c1)c1ccccc1)c1cscc1	-0.06213000000000017	Fan	logHL
[N+H](CCN(Cc1sccc1)c1ncccc1)(C)C	0.20412000000000113	Fan	logHL
O=C([C@@H]([N+H3])C(C)(C)C)N1[C@H](C(=O)N[C@@H](C)c2ccc(-c3c(C)ncs3)cc2)C[C@@H](O)C1	0.18554200000000104	Fan	logHL
S(=O)(=O)(c1c(Cc2c(C)n(CC(=O)[O-])c3c2C(=O)N(C(C(F)(F)F)C)CC3)cccc1)c1ccccc1	0.3222190100000005	Fan	logHL
Clc1ccc(-c2c(c(C3CC[N+H](CCO)CC3)[nH]n2)-c2ccncc2)cc1	-0.2938799999999999	Fan	logHL
O=C(N[C@H](C(=O)N)Cc1ccccc1)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)C([N+H3])CCCCCC)Cc2c(C)cc(O)cc2C)CCC1)Cc1c2c([nH]c1)cccc2	-0.1225400000000002	Fan	logHL
S(=O)(=O)(CCN(CC)CC)[C@H]1[C@@H]2C(=O)O[C@@H](C(C)C)[C@H](C)/C=C/C(=O)NC/C=C\C(\C)=C\[C@@H](O)CC(=O)Cc3occ(C(=O)N2CC1)n3	-0.13077000000000027	Fan	logHL
S(=O)(=O)(CCN(CC)CC)[C@H]1[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC/C=C/C(/C)=C\[C@@H](O)CC(=O)Cc3occ(C(=O)N2CC1)n3	-0.13077000000000027	Fan	logHL
Fc1c(F)cc(C[C@@H]([N+H3])CC(=O)N2[C@H](CNc3ncc(C#N)cc3)CCC2)c(F)c1	0.060697999000001196	Fan	logHL
S(C(c1cc(C)c(C)cc1)(c1ccccc1)c1ccccc1)C[C@H]([N+H3])C(=O)[O-]	0.46731200999999967	Fan	logHL
Clc1cc2[nH]c(c(C(CC#N)c3ccccc3)c2cc1)-c1ccccc1	-0.14266999999999977	Fan	logHL
S(CC([N+H3])C(=O)[O-])CCCC/C=C(/NC(=O)C1C(C)(C)C1)\C(=O)[O-]	-0.06550154799999985	Fan	logHL
C(\c1ccccc1)(/c1ccccc1)=C\1/[C@H](C)[N+](CC)(CC)CC/1	0.32838000000000067	Fan	logHL
S(=O)(=O)(NCC(=O)[O-])c1ccc(C(C(=O)Nc2sc3nc(OC)ccc3n2)CC2CCCC2)cc1	-0.3436100000000002	Fan	logHL
O=C(N)COC(=O)c1ccccc1	-0.2867599999999996	Fan	logHL
C(N1CC[N+H](C)CC1)(c1ccccc1)c1ccccc1	1.1312979999999995	Fan	logHL
O=C(NO)C(NC(=O)c1ccc(-c2ccccc2)cc1)(CO)C	0.5835390000000005	Fan	logHL
O=C(C)[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H]([N+H3])C2)c2c([O-])c3C(=O)c4c(C(=O)c3c([O-])c2C1)cccc4	1.2041200000000012	Fan	logHL
S(=O)(=O)(NC(=O)c1c(NC(=O)[C@@H](NC(=O)OC(C)(C)C)c2cc(C=C)c(Oc3nc(-c4ccccc4)nc(OC)c3)cc2)cccc1)CCCC=C	-0.4559300000000005	Fan	logHL
C(N1CC[N+H](C2CCC2)CCC1)(c1n(Cc2ccccc2)nnn1)c1ccc(-n2nccc2)cc1	-0.9329299999999994	Fan	logHL
Clc1c(-c2oc(CNS(=O)(=O)c3ccc(Cl)cc3)nn2)cc(S(=O)(=O)N)c(SCc2ccccc2)c1	-0.7062000000000003	Fan	logHL
S(=O)(=O)(NC(=O)NC1CCCCC1)c1ccc(CCNC(=O)c2ncc(C)nc2)cc1	0.5185140000000006	Fan	logHL
Fc1ccc([C@H](O)c2cnc3C(C)(C)CN(C(=O)CN4[C@@H](CN5[C@H](C)COC[C@H]5C)C[N+H2][C@H](C)C4)c3c2)cc1	-0.33095999999999953	Fan	logHL
S(=O)(=O)(NC1CCC([N+H]2CCC(c3c(OCCF)cccc3)CC2)CC1)c1cc(OC)c(OC)cc1	-0.47715999999999986	Fan	logHL
O=[N+]([O-])c1oc(C2=NOC(c3ccc(N4CC[SH0](=O)CC4)cc3)C2)cc1	0.6560980100000003	Fan	logHL
O=C(OCC(=O)[C@]1(O)C2(C)C(C3C(C4(C)C(=CC(=O)CC4)CC3)C(O)C2)CC1)c1ccc(CN2CCOCC2)cc1	0.18554200000000104	Fan	logHL
BrC=1C(=O)N2C(=NC=1OCN1S(=O)(=O)c3c(c(C(C)C)cc(OC)c3)C1=O)C=CC=C2	0.3153400000000001	Fan	logHL
S(C1=C(C(=O)[O-])N2C(=O)C(C(O)C)C2C1C)C1CC(C(=O)Nc2cc(C(=O)[O-])ccc2)NC1	0.6138419999999998	Fan	logHL
O=C(N1C=C(C(=O)OC(C)C)c2[nH]c3c(c2C(C)(C)C1)cccc3)c1cc(OCCC[N+H]2CCCCC2)ccc1	-1.0791999999999997	Fan	logHL
Brc1cc2c(cc(OC)c([C@H]([C@@](O)(CC[N+H](C)C)c3c4c(occ4)ccc3)c3c(OC)c(OC)ncc3)c2)cc1	-0.00731000000000004	Fan	logHL
Fc1c(OCc2ncccc2)ccc(Nc2c(c(N)ncn2)-c2occ(CNC(=O)C=C)n2)c1	-0.3467900000000001	Fan	logHL
Clc1c(OC)cc2NC(C)=CC(=O)c2c1	0.4292679999999997	Fan	logHL
O=S1(=O)N=C(C2C(=O)N(CCC(C)C)N=C(c3sccc3)C2=O)Nc2c1cccc2	-0.698970000000001	Fan	logHL
O=C([C@@H]([N+H3])C)N1CC[C@H](C)Nc2c(C(=O)N)ccc(-n3c(c(C)c4C(=O)CC(C)(C)Cc34)CC1)c2	-0.3632100000000004	Fan	logHL
ClCCNP(=O)(OCCS(=O)(=O)c1ccccc1)NCCCl	0.4149730000000005	Fan	logHL
O=C(Nc1c(OC)cc(-c2c[nH]nc2)cc1)C1COc2c(cc(C)cc2)C1	-0.6641399999999995	Fan	logHL
O=C(N1C[C@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)C1)c1sc2c(c1)cc(C)cc2	-0.15489999999999998	Fan	logHL
O=C(OCC(O)C[N+H2]C(C)C)c1ccc(N)cc1	0.0	Fan	logHL
O=C(OCC(=O)[C@]1(O)C2(C)C(C3C(C4(C)C([C@@H](C)C3)=CC(=O)C=C4)C(O)C2)CC1)c1cc(CN2CC[N+H](C)CC2)ccc1	-0.31578000000000006	Fan	logHL
Clc1c(C(=O)Nc2cc3-c4n(-c5cc(F)ccc5)nc(C(=O)N)c4CCc3cc2)cc(N2CC[N+H](C)CC2)nc1	0.301029999999999	Fan	logHL
O=C(Nc1cc-2c(C(O)c3c-2cccc3)cc1)CN1CCC(N2C(=O)OCc3c2c(OC)ccc3)CC1	-0.5425699999999997	Fan	logHL
S(CC(=O)Oc1c(C(=O)[O-])cccc1)Cc1c(C(=O)N)[n+]([O-])on1	-0.3467900000000001	Fan	logHL
O(C)c1cc2[C@@]3([C@H](c4cc5[nH]nc(-c6ccc(N7CC[N+H2]CC7)cc6)c5cc4)C3)C(=O)Nc2cc1	-0.00731000000000004	Fan	logHL
O(C(C)C)c1c(CC(N2CC[N+H2]CC2)c2ccccc2)cccc1	-0.11536999999999986	Fan	logHL
S(=O)([O-])(=Nc1cc(C(=O)[O-])c(F)cc1)c1c2c(c(OC)cc1)cccc2	0.6683859999999999	Fan	logHL
O=C(N[C@H](C(=O)N)CCCCCC)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)C)Cc1ccc(O)cc1)Cc1ccccc1)CC(C)C	-0.6382699999999992	Fan	logHL
O=C(N(C)C)CC[C@@H](C)[C@@H]1[C@@]2(C)[C@@H](OC(=O)C)C[C@@H]3[C@]4(C)[C@H](C[C@@H](OC(=O)C)[C@H]3[C@@H]2CC1)CC1(OOC(C)(C)OO1)CC4	-0.08793999999999974	Fan	logHL
O=C(N1CCC(n2c3c(nc2)cnc2[nH]ccc32)CC1)c1ccccc1	0.1461279999999987	Fan	logHL
FC(F)(F)c1ccc(CN2S(=O)(=O)C(CC(C)C)n3c(cnc3)C2)cc1	-0.6641399900000005	Fan	logHL
Fc1c(-c2nc(CCNC(=O)c3ccccc3)sc2)ccc(F)c1	-0.07919999999999981	Fan	logHL
O=C(N[C@]1(C(=O)Nc2ccc(-c3cncnc3)cc2)CNCC1)c1cc2n(C)c(c(C3CCCCC3)c2cc1)-c1ncccc1	0.02816399899999838	Fan	logHL
O=C(NCc1ccccc1)c1cc2c(OCC(c3[nH]c4c(n3)cc(-c3nc(N)ncc3)cc4)C2)cc1	-0.38018000000000024	Fan	logHL
O=C(N1CCC(CO)CC1)c1n(C)nc(-c2c3c(ccc2)cccc3)c1	-0.22184999999999983	Fan	logHL
Clc1cc(/C=C/C(=O)N[C@@H]2c3[nH]c(-c4c(NC(=O)OCCCC2)cc(NC(=O)OC)cc4)cn3)c(-n2nnnc2)cc1	0.014099999999999913	Fan	logHL
ClCCN(P(=O)(OCc1cc(F)c(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)CCCC(=O)[O-])C[C@H](O)C2)C)CO)C2CCCCC2)CCC(=O)N)cc1)N)CCCl	-0.1870900000000002	Fan	logHL
S(=O)(=O)(N(CC)c1c(-c2cc(C(=O)NC3(c4ncccn4)CC3)c(OC)cc2)cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2c1)C	0.18098600000000106	Fan	logHL
Clc1cc2[n+H]ccc(N/C(=N/CCC[N+H](C)C)/c3ccc(Cl)cc3)c2cc1	-0.0969099999999999	Fan	logHL
O=C(Nc1ccncc1)[C@@H](NC(=O)CCCc1ccccc1)Cc1c2c([nH]c1)cccc2	-1.1760699999999997	Fan	logHL
N(c1cc(C)c(C)cc1)C=1n2ncnc2N=C(C)C=1	-0.4164600000000003	Fan	logHL
Fc1cc(NC=2n3ncnc3N=C(C)C=2)ccc1	0.20870999999999876	Fan	logHL
Clc1c(Nc2c(CC(=O)[O-])cc(C)cc2)c(F)ccc1	0.6020600199999995	Fan	logHL
Clc1c([C@@H](NC(=O)c2ccc(-c3oc(-c4cc(F)c(F)cc4)nn3)cc2)Cn2cncc2)ccc(Cl)c1	0.4420090000000007	Fan	logHL
O=C1NC(N)=Nc2n(CCC(CO)CO)cnc12	0.3222189999999994	Fan	logHL
O=C(NCC)Nc1ncc(C(=O)Nc2cnccc2)c(-n2nccc2)c1	0.3289910000000004	Fan	logHL
O(C)c1c2NC(C3COc4c(cc(OC)cc4)C3)=NC(=O)c2cc(-c2c[nH]nc2)c1	0.10822700000000084	Fan	logHL
Clc1c(CNC(=O)N2CCC(Oc3ccc(S(=O)(=O)NC)cc3)CC2)ccc(Cl)c1	-0.698970000000001	Fan	logHL
S(CCNC(=O)CC#N)c1c(C(N=O)Nc2cc(C(F)F)c(F)cc2)non1	0.3521830099999995	Fan	logHL
Brc1cnc(-c2n(C)c3c(c2C2CCCC2)ccc(C(=O)NC2(C(=O)Nc4cc(OCC)c(/C=C/C(=O)[O-])cc4)CCC2)c3)nc1	0.4094260000000006	Fan	logHL
S(=O)(=O)(N)c1cc2S(=O)(=O)N=C(C3C(=O)N(CCC(C)C)N=C(c4sccc4)C3=O)Nc2cc1	-0.6641399900000005	Fan	logHL
O=C(NC(=[N+H2])N)c1c(N)nc(N2CCCCCC2)c(-c2occc2)n1	-0.07919999999999981	Fan	logHL
Clc1c(-c2c(OC)nc(NC(CC)CC)c(C)n2)ccc(Cl)c1	-0.029979999999999934	Fan	logHL
Fc1c2nnn(-c3cc4NC(=O)Nc4cc3)c2cc(-c2n(Cc3ccc(C#N)cc3)ncc2)c1	-0.09060000000000011	Fan	logHL
O=C(NC1[C@H]2CC(C(=O)NCCC)C[C@@H]1CCC2)c1n(Cc2ccc(OC)cc2)c2nc(-c3ccccc3)sc2c1	-0.3436100000000002	Fan	logHL
S(CC1CCCCC1)c1[n+H]c2c([nH]1)cc(OC)cc2	-0.809669970000001	Fan	logHL
O=C(N)N1c2c(C(=O)Cc3c1cccc3)cccc2	0.30103001000000057	Fan	logHL
O=C([O-])Cc1n(C)c(C(=O)c2ccc(C)cc2)cc1	0.6989700199999999	Fan	logHL
O=C1N(C)c2c(OC[C@@H]1N1C(=O)c3nn(Cc4ccccc4)c(C)c3CC1)cccc2	0.33585900000000046	Fan	logHL
S(C[C@H](OC(=O)[C@@H](CS)C)C(=O)[O-])C1CCCC1	-0.3467900000000001	Fan	logHL
O=S1(=O)N(COC2=C(Cc3ccccc3)C(=O)CC2)C(=O)c2c(C(C)C)cc(OC)cc12	-0.03776999999999977	Fan	logHL
Clc1n(CC(=O)c2cc(-c3c(S(=O)(=O)NC(=O)OCCCC)sc(CC(C)C)c3)ccc2)ccn1	-0.9270199999999987	Fan	logHL
Clc1cc(Cl)cc(N2CC[N+H](CCCCNC(=O)c3ccc(-c4cscc4)cc3)CC2)c1	0.0	Fan	logHL
O=C(Nc1c(-c2[nH]c3scc(CN4CC[N+H2]CC4)[n+]3c2)cccc1)c1cc(OC)c(OC)c(OC)c1	0.2711439999999991	Fan	logHL
O=C(N)c1oc2c(c1)cc(N1CC[N+H](CCCCc3c4c([nH]c3)ccc(C#N)c4)CC1)cc2	-0.05123999999999976	Fan	logHL
O=C1N(Cc2c(C#N)cccc2)C(N2C[C@H]([N+H3])CCC2)=[N+H]C=C1C=C	0.43664	Fan	logHL
O=C(N1[C@H](c2ccccc2)CC=N1)C1CCN(c2ncncc2)CC1	0.5185140000000006	Fan	logHL
Clc1c(Cl)ccc([C@]2(CC[N+H]3CC(N4CCOCC4)C3)CN(CC3CCC(F)(F)CC3)C(=O)CC2)c1	0.12483000000000051	Fan	logHL
Oc1cc2[C@]3(C)[C@H](C)[C@@H]([N+H](C/C=C(\C)/C)CC3)Cc2cc1	0.3979400000000001	Fan	logHL
Clc1c(NC(=O)Nc2cn(-c3cc(C(=O)NC4COC4)sc3)nc2)c(F)ccc1	0.22193599999999905	Fan	logHL
Fc1cc(Oc2ncc(Cc3noc(-c4c(N)nccc4)c3)cc2)ccc1	0.19451399999999996	Fan	logHL
O=C([O-])C=1N(CC)c2c(CCC)c3OC(C(=O)[O-])=CC(=O)c3cc2C(=O)C=1	0.5185139799999997	Fan	logHL
O=C(OCC(O)C[N+H2]C(C)(C)C)c1ccc(O)cc1	-0.029979999999999934	Fan	logHL
O=C(N[C@@H]1C(=O)N2C(c3onc(C)n3)=C(C)CS[C@H]12)COc1ccccc1	0.2137829999999991	Fan	logHL
FC(F)(F)C(O)COc1n(-c2ccc(C#N)cc2)nc(C(=O)N2C[C@H]([N+H3])CCC2)c1	0.6198239999999996	Fan	logHL
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Clc1c(-c2c(CC)nc(NC(CC)CC)c(F)n2)ccc(Cl)c1	0.08529099999999941	Fan	logHL
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Fc1cnc(N2CC[N+H](C(CCCN3C(=O)c4c(C3=O)cccc4)C)CC2)nc1	-0.5181300000000004	Fan	logHL
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Fc1cc(-c2nc(CCNC(=O)N3CC(F)CCC3)sc2)ccc1	-0.7780599999999993	Fan	logHL
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FC(F)(F)c1cc(N2CCC(C(=O)Nc3cc4NC(=O)COc4cc3)CC2)ccc1	-0.5401599999999996	Fan	logHL
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Clc1cc(/C=C/C(=O)N[C@@H]2c3[nH]c(-c4c(N[C@@H](C(=O)N(C)C)CCCC2)cc(NC(=O)OC)cc4)cn3)c(-n2nnnc2)cc1	-0.6320899999999994	Fan	logHL
O(C)c1c(OC)cc-2c(C(=O)N(CC3CCCCC3)c3c4c([nH]cc4)ncc-23)c1	-0.9329299999999994	Fan	logHL
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Fc1cc2c(N(C(=O)OC2)C2CCN(CC(=O)Nc3cc4c(nccc4)cc3)CC2)cc1	-0.6197899999999997	Fan	logHL
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Oc1c(O)cc2c([C@H](Cc3c4c(ccc3)cccc4)[N+H2]CC2)c1	0.19865700000000028	Fan	logHL
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Fc1ccc(N(C)c2oc(-c3cc(C(=O)[O-])ccc3)cn2)cc1	0.5276299700000001	Fan	logHL
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Clc1ccc(N2CCC(N(c3cnccc3)c3ccc(C(F)(F)F)cc3)CC2)cc1	-0.07057999799999991	Fan	logHL
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Cc1c(-c2ccccc2)csc1	0.09096299999999966	Fan	logHL
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Clc1c(-c2c(OC)nc(NC(CC)CC)c(CC)n2)ccc(Cl)c1	-0.15489999999999998	Fan	logHL
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Fc1c(N2CC[N+H2]CC2)nc2N(CC)C=C(C(=O)[O-])C(=O)c2c1	0.7075702000000001	Fan	logHL
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Clc1c(-c2oc(/C=C/c3cc(Cl)ccc3)nn2)cc(S(=O)(=O)N)c(SCc2ccccc2)c1	-0.4538299999999995	Fan	logHL
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FC(F)(F)c1ccc(N=S2(=O)CCCCC2)cc1	-0.11536999999999986	Fan	logHL
Fc1c(F)cc(N2CCC(C(=O)Nc3cc4NC(=O)COc4cc3)CC2)cc1F	-0.008020000000000166	Fan	logHL
Nc1c2c([n+H]c3c1CCCC3)cccc2	0.4734869999999999	Fan	logHL
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Fc1ccc(Cn2nc(C(=O)NC(C)(C)c3ccccc3)c3c2[C@H]2[C@H](C2)C3)cc1	-0.47715999999999986	Fan	logHL
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O(CCOc1c(OCCOC)cc2ncnc(-n3c(N)nc(-c4ncccc4)n3)c2c1)C	0.20412000000000113	Fan	logHL
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Clc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N3CC(O)CCCC3)c(F)cc2)c1	-0.08793999999999974	Fan	logHL
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Clc1c(C)cc(S(=O)(=O)/N=C(/N=NCC#Cc2ccccc2)\N)c(SCc2ccccc2)c1	-0.3288300000000005	Fan	logHL
OCC([N+H2]CCNC(CO)CC)CC	0.5481849999999996	Fan	logHL
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Clc1cc(N2CC(=O)N([C@@H]3c4[nH]c(-c5c(NC(=O)CC/C=C/C3)cc(NC(=O)OC)cc5)cn4)CC2)ccc1	-0.6020599999999998	Fan	logHL
FC(F)(F)c1ccc(-c2sc(Nc3nc(C)ccc3)c(C(=O)N)c2)cc1	0.007320999999999103	Fan	logHL
Fc1c(CN[C@H](C(=O)Nc2ccncc2)Cc2c3c([nH]c2)cccc3)cccc1	-0.5739799999999995	Fan	logHL
FC(F)(F)c1ccc(N(c2cnccc2)C2CCN(c3cc(C)cnc3)CC2)cc1	-0.7652299999999996	Fan	logHL
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Clc1cc2Nc3c(/C(=N/C(=[N+H]/CCC[N+H](C)C)/c4ccc(Cl)cc4)/c2cc1)nc(OC)cc3	-0.2730300099999999	Fan	logHL
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[SH0](=O)(C)c1cc(OC)c(-c2[nH]c3c(n2)nccc3)cc1	-0.0969099999999999	Fan	logHL
Fc1ccc(CC=2C(=O)NC=3C(C)(C)CN(C(=O)CN4[C@@H](CN5[C@H](C)COC[C@H]5C)C[N+H2][C@H](C)C4)C=3C=2)cc1	-0.1870900000000002	Fan	logHL
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O(C)c1c(OC)cc(-c2nccc3[nH]c(-c4c5c([nH]cc5)ccc4)nc23)cc1OC	-0.2582999999999997	Fan	logHL
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Clc1c(F)ccc(N2CCN(c3cc(F)c(C(=O)N[C@@H](C(=O)Nc4ccncc4)Cc4c5c([nH]c4)cccc5)cc3)CC2)c1	-1.0	Fan	logHL
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Fc1c(Nc2ncnc3c2cc(OC)c(OCC2OCCC2)c3)c(C)c(O)cc1	0.04459900000000001	Fan	logHL
Fc1ccc(C2(CCC[N+H](C)C)OCc3c2ccc(/C=C/c2ccccc2)c3)cc1	-0.11444000000000018	Fan	logHL
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FC(F)(F)c1c(C)cc(-c2n(C)nc(C[N+H]3CCCC3)n2)cc1	0.09621499999999958	Fan	logHL
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Clc1c(NC(=O)C2C(c3cnccc3)C[N+H2]C2)cc2c(C(=O)NC=C2)c1	-0.08793999999999974	Fan	logHL
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IC=1C(=O)N(Cc2c(C#N)cccc2)C(N2C[C@H]([N+H3])CCC2)=NC=1	0.4286210000000005	Fan	logHL
S(C(=O)C)CCNC(=O)CC[C@H](N)C(=O)OCC	-0.7780599999999993	Fan	logHL
FC(F)(F)c1ncc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1	-0.1653900000000001	Fan	logHL
O=C(CNCCNc1ncc(C#N)cc1)N1[C@H](C#N)CCC1	-0.07058000000000018	Fan	logHL
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C(N1CC[N+H](C2CCC2)CCC1)(c1n(Cc2ccccc2)nnn1)c1ccc(-c2ncccc2)cc1	-0.5739799699999995	Fan	logHL
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FC(F)(F)c1ccc(N(c2cnccc2)C2CCN(c3ncc(F)cn3)CC2)cc1	-0.08793999999999974	Fan	logHL
Clc1c(OCc2ncccc2)ccc(Nc2c(c(N)ncn2)-c2occ(CNC(=O)C=C)n2)c1	-0.38018000000000024	Fan	logHL
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[O-][N+H]=C(C[N+H2]C1CCCCC1)c1ccccc1	0.4420090000000007	Fan	logHL
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Fc1c(CN2CCOCC2)nc(-c2ccc(CN3C(=O)N(CC(C)C)C(=O)C3)cc2)cc1	-0.7368400000000006	Fan	logHL
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c1(C2COc3c(cccc3)C2)[nH]c2c(n1)cc(-c1ccncc1)cc2	-0.31578001000000033	Fan	logHL
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Clc1c(Cl)ccc(-n2c(C(=O)N3CC(F)(F)C3)nc3c2nccc3)c1	-0.0844399999999998	Fan	logHL
O=N/C=C/1\C=CN(COCN2C=C/C(=C\N=O)/C=C2)C=C\1	0.07918099999999967	Fan	logHL
Fc1c([O-])c(F)c(C(=O)c2sc(-c3cc(C)c(O)c(C)c3)cc2)cc1F	-0.2730300099999999	Fan	logHL
Fc1cc2c(C3CC[N+H](CCCCN4C(=O)C(c5c6c([nH]c5)cccc6)CC4=O)CC3)c[nH]c2cc1	-0.7173800000000007	Fan	logHL
O=C(c1nc(-c2ccccc2)sc1)c1cc(OC)c(OCC[N+H3])c(OC)c1	0.2631620000000002	Fan	logHL
FC=1C([O-])=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OC(=O)[C@@H](N)CCCC[N+H3])C2)C=1	-0.07058000000000018	Fan	logHL
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Fc1c(NC(=O)c2cc(c(C[N+H3])cc2)-c2cc(C(=O)OCCO)ccc2)ccnc1	0.1303339999999995	Fan	logHL
Clc1c([C@@H](NC(=O)c2ccc(-c3oc(-c4c(F)cc(OCC(F)(F)F)cc4)nn3)cc2)Cn2cncc2)ccc(Cl)c1	0.10277700000000037	Fan	logHL
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S(=O)(=O)(NC(=O)CCCCC)c1c(-c2cc(Cn3cncc3)ccc2)cc(CC(C)C)s1	-0.9329299999999994	Fan	logHL
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ClCC(=O)NCCCOP(=O)([O-])CP(=O)(OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2c3N=C(N)NC(=O)c3nc2)O1)[O-]	0.3979400000000001	Fan	logHL
Clc1cc(NC(N=O)c2c(SCCNC(=O)CS(=O)(=O)N)non2)ccc1	-0.04575999800000021	Fan	logHL
Clc1c(Cl)cccc1N1/C(=N/C(=[N+H]/C(C)C)/N)/NC(=O)C1	-0.04783999899999977	Fan	logHL
Fc1c(NC(=O)c2cc(c(C[N+H3])cc2)-c2cc(C(=O)OC3COCCC3)ccc2)ccnc1	-0.5228799999999998	Fan	logHL
Clc1c(CNc2nc(NC3CCCC3)c(C(=O)NCCCN3C(=O)CCC3)cn2)cc(Cl)cc1	-1.0	Fan	logHL
Brc1c(OC)ccc2c(O[C@H]3CN(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)[C@H](C(=O)N[C@@]4(C(=O)[O-])[C@H](C=C)C4)C3)cc(-c3nc(NC(=O)C(C)C)sc3)nc12	0.5074509999999999	Fan	logHL
Clc1cc2[n+](c(C(=O)NCc3ccc(-c4ccc(C)cc4)cc3)c(CC)[nH]2)cc1	-0.37335000000000046	Fan	logHL
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OC(C#Cc1cc(Nc2ncnc3[nH]ccc23)c(N2CCOCC2)cc1)(C)c1sccn1	-0.1458800000000003	Fan	logHL
Fc1ccc(C2(CCC[N+H](Cc3c4c([nH]c3)ccc(OC)c4)C)OCc3c2ccc(C#N)c3)cc1	-0.009530000000000129	Fan	logHL
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O=C(NC1C(C(O)C(O)CO)OC(C(=O)[O-])=CC1NC(=[N+H2])N)C	0.28668100000000013	Fan	logHL
O=C(Nc1nc(C)ccc1)c1c(C)c(n(C)n1)-c1ccncc1	-0.15489999999999998	Fan	logHL
Clc1cnc(-c2n(C)c3c(c2C2CCCC2)ccc(C(=O)NC2(C(=O)Nc4nc(OCC)c(/C=C/C(=O)[O-])nc4)CCC2)c3)nc1	0.38614200000000076	Fan	logHL
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Clc1c(C(=O)NCC2(O)CCCCCC2)cc(-c2conc2)cc1	-0.42980999999999986	Fan	logHL
[N+H2](Cc1nc(-c2ccc(CCCC)cc2)oc1)C1CCCCCC1	-0.0969099999999999	Fan	logHL
FC(F)(F)c1ccc(-c2sc3c(NCCC[N+H](C)C)nc(NC)[n+H]c3c2)cc1	0.3153400000000001	Fan	logHL
O=C(OCCCC)c1cc(-c2c(C[N+H3])ccc(C(=O)Nc3ccncc3)c2)ccc1	-0.43568999999999947	Fan	logHL
Clc1c(NC(=O)C(NC2CC2)c2ccccc2)cc2c(C(=O)NC=C2)c1	-0.4559300000000005	Fan	logHL
FC(F)(F)CNc1c(-c2cc(C(=O)NC3(c4ccccc4)CC3)ccc2)cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2n1	0.0	Fan	logHL
Brc1ccc(NC(=O)N[C@H](C(=O)Nc2cnccc2)CC(C)C)cc1	0.19948100000000019	Fan	logHL
FC(F)(F)c1c(Oc2cc(C(=O)[O-])c(N(C(=O)C3CCC(C)CC3)C(C)C)cc2)cccc1	0.2973230000000008	Fan	logHL
Fc1cnc(N2CC[N+H](C(CCCN3C(=O)CC(C)(C)CC3=O)C)CC2)nc1	-0.17503000000000027	Fan	logHL
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P(=O)(OC[C@@H]1[C@@H](O)[C@@H](O)[C@](C#N)(c2n3N=CN=C(N)c3cc2)O1)(Oc1ccccc1)N[C@H](C(=O)OC(CC)CC)C	1.1562460000000017	Fan	logHL
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O=C(N(C)c1ccccc1)c1sc(-c2ccccc2)cc1	-0.19839000999999998	Fan	logHL
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Fc1cc(OCC2CC2)c2N=C(C)c3c(C)nc(-c4c(C)cccc4)n3-c2c1	-0.6989700200000005	Fan	logHL
O(CCC[N+H](C)C)[C@H]1[C@@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12	0.6095940000000001	Fan	logHL
O=C(OCc1ccccc1)C(C)c1ccc(CC(C)C)cc1	-0.1870900000000002	Fan	logHL
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S(=O)(=O)(NC(=O)[C@]12NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)OC(C(F)(F)F)(C)C)[C@H](CC)C[C@H](C)CC/C=C\[C@@H]1C2)C[C@H](Oc1nccc2c1cc(F)c(OC)c2)C3)C1(C)CC1	-0.29384000000000027	Fan	logHL
Brc1c(Oc2c(C)cc(CCC#N)cc2C)cc(Nc2ccc(C#N)cc2)c(N)c1	-0.07919999999999981	Fan	logHL
Clc1ccc([C@H](C)N2S(=O)(=O)C(CC(OC)(C)C)n3c(cnc3)C2)cc1	-0.6989700200000005	Fan	logHL
S(=O)([O-])(=Nc1cc2S(=O)(=O)N=C(C3C(=O)N(CCC(C)C)N=C(N(CCC)C)C3=O)Nc2cc1)C	-0.8751699999999994	Fan	logHL
S(=O)(=O)(NC(=O)[C@]1(NC(=O)[C@H]2N3C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCOc4cc5c(ccc([C@](OC)(C2)C3)c5)cc4)[C@H](C2CC2)C1)C1CC1	-0.1870900000000002	Fan	logHL
Clc1c(NC(=O)C(N(C)C)c2ccccc2)cc2c(C(=O)NC=C2)c1	-0.6020599999999998	Fan	logHL
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O=C(N[C@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)SC12)[C@H](NC(=O)C=1C(=O)c2ncccc2NC=1)c1ccccc1	0.07918099999999967	Fan	logHL
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FC(F)Oc1c(N2C[C@H](C)[N+H2]CC2)c(F)cc2C(=O)C(C(=O)[O-])=CN(C3CC3)c12	0.7708520000000001	Fan	logHL
BrC=1C([O-])=NC(=O)N([C@]2(C)O[C@@](CO)(C)[C@](OC(=O)CNCC[N+H2]CCC3CCCCC3)(C)C2)C=1	-0.10330999999999982	Fan	logHL
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O=C(N1CCC([N+H](C)C)CC1)c1ccc(C2=Nn3c(-c4ccc(C#N)cc4)cnc3C=C2)cc1	-0.10607000000000011	Fan	logHL
Brc1cc2c(C3=CC[N+H](CCCCN4C(=O)C(c5ccc(F)cc5)=C5N(C4=O)C=CC=C5)CC3)c[nH]c2cc1	0.012414999999999043	Fan	logHL
O=C(OCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=O)c1cc(C[N+H](CC)CC)ccc1	-0.47715999999999986	Fan	logHL
O(C)c1c(-c2cnc(N3CCCC3)nc2)cc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1	-0.25964	Fan	logHL
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O=C(Nc1ccc(-c2scc(C(=O)[O-])n2)cc1)C(NC(=O)c1cc2n(C)c(c(C3CCCCC3)c2cc1)-c1ncccc1)(C)C	-0.03776999999999977	Fan	logHL
O=C(N(CC(CC)CC)CC[N+H]1[C@H]2CC(c3cc(C(=O)N)ccc3)C[C@@H]1CC2)CO	0.17609099999999944	Fan	logHL
C[C@@]12C(c3cnccc3)=CC[C@H]1[C@H]1[C@@H]([C@]3(C)[C@H](COCCC3)CC1)CC2	-1.7780599999999993	Fan	logHL
FC(F)Oc1c(CC(N2CC[N+H2]CC2)c2ccc(F)cc2)cccc1	0.18554200000000104	Fan	logHL
O=C(NC1C(OC(CC)CC)C=C(C(=O)OCC)CC1[N+H3])C	0.2552730100000004	Fan	logHL
Clc1c2scc(-c3c(C)cccc3)c2cc(COc2ccc([C@@H](C#CC)Cc3nnn[n-]3)cc2)c1	-0.6641399999999995	Fan	logHL
OCC[C@@H]1[C@H]2[C@H](O)[C@](C#N)(C)CC[C@@H]2[C@@](C#N)(C)CC1	0.37419799999999964	Fan	logHL
O=C(N)c1c(N)c2c(C)cc(C)nc2s1	0.1139430000000013	Fan	logHL
N(Cc1ccc(-n2nncc2)cc1)c1c(C)cnc(-c2c(C(C)C)cccc2)n1	-0.3632100000000004	Fan	logHL
O=C([O-])[C@@H](NC(=O)[C@H](N)CCC(=O)OCCc1ccccc1)C	0.20870999999999876	Fan	logHL
O=C(NCCO)CCC/C=C\C/C=C\C/C=C\[C@H](/C=C\CCCCC)C	-0.6478199999999996	Fan	logHL
O=C(OCCC[N+]1(C)C(Cc2cc(OC)c(OC)c(OC)c2)c2c(OC)c(OC)c(OC)cc2CC1)CCC(=O)OCCC[N+]1(C)C(Cc2cc(OC)c(OC)c(OC)c2)c2c(OC)c(OC)c(OC)cc2CC1	0.23044901000000093	Fan	logHL
Clc1c(-c2c(CC)nc(NC(CC)CC)cn2)ccc(Cl)c1	-0.33095999999999953	Fan	logHL
Fc1cc(OC)c(-c2nc(Nc3cc4OC(=O)C(C(=O)C)=C(N5CCOCC5)c4cc3)ncc2)cc1	-0.25312998999999975	Fan	logHL
FC(F)(F)c1c(-c2c(CC)nc(NC(CC)CC)c(CC)n2)ccc(OC)c1	-0.698970000000001	Fan	logHL
Clc1cc2[n+](c(C(=O)NCc3ccc(-c4ccncc4)cc3)c(CC)[nH]2)cc1	-0.3172199999999998	Fan	logHL
Fc1ccc(C2(CCC[N+H](Cc3cc4c(C(CCC[N+H](C)C)(c5ccc(F)cc5)OC4)cc3)C)OCc3c2ccc(C#N)c3)cc1	-0.05963000000000008	Fan	logHL
Brc1ccc(NC(=O)NC(C(=O)NC2C[N+H2]C2)C2CCCC2)cc1	0.30470600000000053	Fan	logHL
Clc1c(C)c(CN([C@@H]2C[N+H2]CC2)C2CCOCC2)ccc1	0.23879899999999912	Fan	logHL
Clc1cc2c(O[C@H]3CN(C(=O)[C@@H](NC(=O)OC4CCC4)C(C)(C)C)[C@H](C(=O)N[C@@]4(C(=O)NS(=O)(=O)C5CC5)[C@H](C5CC5)C4)C3)ncc(OC)c2cc1	-0.014709999999999956	Fan	logHL
O=C(NC1C(=O)N2C(C(=O)[O-])=C(COC(=O)C)CSC12)CC#N	0.20682599999999962	Fan	logHL
S(=O)(=O)(N(CC(=O)[O-])c1ncc(N(S(=O)(=O)c2ccc(OC)cc2)CC(=O)[O-])c2c1cccc2)c1ccc(OC)cc1	0.23879899999999912	Fan	logHL
FC(F)CN1C(=O)N(Cc2ccc(-c3nc(C[N+H]4CCCCC4)c(F)cc3)cc2)CC1=O	0.041393001000000054	Fan	logHL
P(=O)(Oc1ccccc1)(N[C@H](C(=O)OCC(C)C)C)CO[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)C(F)=C1	0.15624599999999852	Fan	logHL
ClCC(=O)NCCOP(=O)([O-])CP(=O)(OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2c3N=C(N)NC(=O)c3nc2)O1)[O-]	0.3222189999999994	Fan	logHL
O(C)c1c(OC)cc(C=2NC=CC=3C=2C=C(OC)C(=O)C=3)cc1OC	0.05423000000000018	Fan	logHL
Clc1ccc(C2(O)CC[N+H](CCCC(=O)c3c(F)ccc(F)c3)CC2)cc1	-2.01471	Fan	logHL
Fc1cc2c(C3CC[N+H](CCCCN4C(=O)C(c5c6c([nH]c5)ccc(OC)c6)CC4=O)CC3)c[nH]c2cc1	-0.7825199999999997	Fan	logHL
O=C(Nc1ccc(CCCCC)cc1)COc1c2c(nc(C)c1)ccc(OC)c2	-0.4903900000000004	Fan	logHL
O=C(NC(=[N+H2])N)c1c(n(-c2c3nc[nH]c3ccc2)nc1)C1CC1	0.301029999999999	Fan	logHL
FC(F)(C(=O)N1CC2(C(CNc3ccc(F)cc3)C1)CN(c1cc(F)cc(F)c1)C2)c1ccc(O)cc1	-0.4164600000000003	Fan	logHL
S(=O)(=O)(N(C)c1nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)n1)C	0.30103001000000057	Fan	logHL
FC(F)(F)c1cc(N2CCC(C(=O)[O-])CC2)cc(C2(C(C)C)C(C#N)=C(N)Oc3n[nH]c(C)c23)c1	-0.03776999999999977	Fan	logHL
Clc1cc2[n+H]ccc(NCC[N+H2]Cc3ccccc3)c2cc1	0.0	Fan	logHL
Fc1c2C(=O)N(Cc3c(C#N)cccc3)C(N3C[C@H]([N+H3])CCC3)=Nc2ccc1	0.3186890000000009	Fan	logHL
Ic1c(-c2c(C)cccc2)c2c(s1)ccc(COc1ccc([C@@H](C#CC)Cc3nnn[n-]3)cc1)c2	-0.7780599999999993	Fan	logHL
N1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)CCCNC(=N)N)Cc2ccccc2)CO)CC(=O)N)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CO)CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC1=O)CC(C)C)CO)CCC(=O)N)[C@@H](C)CC)CCCNC(=N)N)CC(=O)O)CCSC)CCCNC(=N)N)Cc1ccccc1	-0.6575773191777937	Lombardo	logHL
c1cn(c(=O)nc1N)[C@H]2CO[C@H](S2)CO	1.2833012287035497	Lombardo	logHL
c1cn(c(=O)nc1N)[C@@H]2CO[C@@H](S2)CO	0.9503648543761231	Lombardo	logHL
O[C@@H]1C[C@@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)(OC(=O)\C=C\c3ccc(O)c(O)c3)C(=O)O	0.1367205671564068	Lombardo	logHL
C1([C@@H]2[C@@]3([C@@]([C@@H]4[C@@H]([C@@]5(CC[C@@H](O[C@@H]6O[C@@H](C)[C@@H]([C@@H](C6)O)O[C@@H]6O[C@@H](C)[C@@H]([C@@H](C6)O)O[C@@H]6O[C@@H](C)[C@@H]([C@@H](C6)O)O)C[C@@H]5CC4)C)CC3)(C[C@@H]2OC(=O)C)O)C)=CC(=O)OC1	1.7126497016272113	Lombardo	logHL
[H]N([H])C1(CC1)C(=O)O[H]	0.7708520116421442	Lombardo	logHL
C1[C@@](C[C@H]([C@H]([C@@H]1OC(\C=C\c1cc(c(cc1)O)O)=O)OC(\C=C\c1cc(c(cc1)O)O)=O)O)(C(=O)O)O	-0.24412514432750865	Lombardo	logHL
O[C@@H]1[C@@H](C[C@](O)(C[C@H]1OC(=O)\C=C\c2ccc(O)c(O)c2)C(=O)O)OC(=O)\C=C\c3ccc(O)c(O)c3	0.5010592622177514	Lombardo	logHL
N([C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O[C@@H]2[C@@H](CC[C@@H](O2)[C@@H](C)N)N)[C@@H]1O)N)O)O)(C)C(CN)=O	0.4623979978989561	Lombardo	logHL
CC(C)N(CC[C@H](C(C=CC=C1)=C1)C1C(=CC=C(C=1)CO)O)C(C)C		Lombardo	logHL
[H]N([H])c1c2c(c3ccccc3n1)n(CCCCN([H])S(C)(=O)=O)c(CC)n2	0.8512583487190752	Lombardo	logHL
Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1	0.0	Lombardo	logHL
COc1cc2CCN(Cc2cc1OC)c3cc(N)c4cc(OC)c(OC)cc4n3	0.7708520116421442	Lombardo	logHL
CN(C)Cc1c2ccccc2oc1C(=O)NCCOc3ccc(cc3)C(=O)NO	0.7708520116421442	Lombardo	logHL
COC(=O)C1(CC1)OC(=O)c2cncn2[C@H](C)c3ccccc3	-0.619788758288394	Lombardo	logHL
OS(=O)(=O)CCCNC(=O)C	0.505149978319906	Lombardo	logHL
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3C=C(CO)[C@@H](O)[C@H](O)[C@H]3O	0.43136376415898736	Lombardo	logHL
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C	0.5440680443502757	Lombardo	logHL
CCN(CC)CCNC(=O)c1ccc(NC(=O)C)cc1	0.8061799739838872	Lombardo	logHL
[H]OC1=C(C(=O)Oc2ccccc12)[C@H](CC(C)=O)c1ccc(cc1)[N+]([O-])=O	0.8585371975696391	Lombardo	logHL
CC(=O)Nc1ccc(O)cc1	0.3979400086720376	Lombardo	logHL
CC(=O)Nc1nnc(s1)S(=O)(=O)N	1.1139433523068367	Lombardo	logHL
CC(=O)N[C@@H](CS)C(=O)O	0.7403626894942439	Lombardo	logHL
CC[C@H](OC(=O)C)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2	1.255272505103306	Lombardo	logHL
CC(=O)Oc1ccccc1C(=O)O	-0.585026652029182	Lombardo	logHL
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)NCC(=O)O)N	-1.2218487496163564	Lombardo	logHL
N[C@@H]([C@@H]1CC(=NO1)Cl)C(=O)O	0.9956351945975499	Lombardo	logHL
c1ccc(cc1)OCCC[N+]23CCC(CC2)[C@H](C3)OC(=O)C(c4cccs4)(c5cccs5)O		Lombardo	logHL
CC(C)N(CC[C@@]1(C(N=C(C)N2CCCC[C@H]12)=O)c1ccccc1)C(C)C	0.2764618041732441	Lombardo	logHL
NC1=Nc2c(ncn2COCCO)C(=O)N1	0.3979400086720376	Lombardo	logHL
Nc1ncnc2c1ncn2CCOCP(=O)(O)O	0.2041199826559248	Lombardo	logHL
CN(C)Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12	0.3222192947339193	Lombardo	logHL
Cc1c2ccccc2oc1CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)CC4	0.8061799739838872	Lombardo	logHL
C(c1c(cc(cc1)CC(=O)N[C@@H](CC(C)C)c1c(cccc1)N1CCCCC1)OCC)(=O)O	0.3979400086720376	Lombardo	logHL
CC[C@@H]1[C@H](N2[C@H]3CC1C4[C@@H]2CC5([C@H]3N(c6c5cccc6)C)[C@@H]4O)O	0.8633228601204559	Lombardo	logHL
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1	0.38021124171160603	Lombardo	logHL
OC\C=C/1\C[N@+]2(CC=C)CC[C@@]34[C@@H]2C[C@@H]1C5=CN6[C@H]7C(=CN([C@H]35)c8ccccc48)[C@H]9C[C@H]%10[C@@]7(CC[N@@+]%10(CC=C)C/C/9=C/CO)c%11ccccc6%11	0.5563025007672873	Lombardo	logHL
CCc1cc2c(cc1N3CCC(CC3)N4CCOCC4)C(c5c(c6ccc(cc6[nH]5)C#N)C2=O)(C)C	1.0681858617461617	Lombardo	logHL
C(P(O)(O)=O)(P(O)(O)=O)(CCCN)O	0.4913616938342727	Lombardo	logHL
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C	1.6866362692622934	Lombardo	logHL
CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)c3ccccc3)C1=O	0.2041199826559248	Lombardo	logHL
COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3	0.6812412373755872	Lombardo	logHL
N(c1c(cccc1Cl)Cl)(C=1NCCN1)CC=C	0.49692964807321494	Lombardo	logHL
COc1cc2nn[nH]c2cc1C(=O)NCC3CCCN3CC=C	0.4471580313422192	Lombardo	logHL
O=C1NC=Nc2[nH]ncc12	-0.09691001300805639	Lombardo	logHL
C(N1CCN(c2nc(nc(n2)NCC=C)NCC=C)CC1)(c1ccc(F)cc1)c1ccc(F)cc1	3.1283992687178066	Lombardo	logHL
C(c1ccc(cc1)OC[C@@H](C[N@@](CCC[S@@](=O)CCC)CC)O)#N	0.38021124171160603	Lombardo	logHL
CNC(=O)C(N1CCC2=C(C=C(OC)C(OC)=C2)[C@@H]1CCC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1	1.5352941200427705	Lombardo	logHL
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12	0.5314789170422551	Lombardo	logHL
Cc1[nH]cnc1CN2CCc3c(C2=O)c4ccccc4n3C	0.2041199826559248	Lombardo	logHL
C1C[N@@]([C@@H](C1)CNC(c1c(cc(c(c1)S(NC)(=O)=O)N)OC)=O)CC=C	0.6812412373755872	Lombardo	logHL
Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12	1.0791812460476249	Lombardo	logHL
CC(C)NCC(O)COc1ccccc1CC=C	0.3979400086720376	Lombardo	logHL
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O	0.2787536009528289	Lombardo	logHL
C[C@H]1CN(CC[C@@]1(C)c2cccc(c2)O)C[C@H](Cc3ccccc3)C(=O)NCC(=O)O	0.724275869600789	Lombardo	logHL
NC12CC3CC(CC(C3)C1)C2	1.2041199826559248	Lombardo	logHL
CC1(C)S[C@@H]2[C@H](\N=C\N3CCCCCC3)C(=O)N2[C@H]1C(=O)O	0.04139268515822508	Lombardo	logHL
c1c(cc([n+](n1)c1ccccc1)OC)N	1.14921911265538	Lombardo	logHL
c12c(c(c(C(O)=O)cn1NC)=O)cc(F)c(c2)N1CCN(C)CC1	0.6683859166900001	Lombardo	logHL
C(SP(O)(O)=O)CNCCCN	-0.8239087409443188	Lombardo	logHL
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O	0.38021124171160603	Lombardo	logHL
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(N)cccc5nc34)C2=O	0.8450980400142568	Lombardo	logHL
NCCCCCC(=O)O	0.6901960800285137	Lombardo	logHL
NCC(CCC(O)=O)=O	-0.08092190762392612	Lombardo	logHL
Nc1ccc(O)c(c1)C(=O)O	-0.21467016498923297	Lombardo	logHL
CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3	2.9138138523837167	Lombardo	logHL
O1[C@H]2[C@@H]([C@H]([C@H]1[C@H](O)CO)OCCCN(C)C)OC(C)(C)O2	0.60959440922522	Lombardo	logHL
CN(C)CCC=C1c2ccccc2CCc3ccccc13	1.2304489213782739	Lombardo	logHL
CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C	1.5314789170422551	Lombardo	logHL
CCN(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl	0.3222192947339193	Lombardo	logHL
c12c3C(N(CCN(C)C)C(c1cccc2cc(c3)N)=O)=O	0.6794278966121189	Lombardo	logHL
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	0.04139268515822508	Lombardo	logHL
CC[C@H](Cc1c(ccs1)Cl)Nc2c3ccn(c3ncn2)[C@@H]4C[C@@H]([C@H]([C@H]4O)O)C(=O)NCC	0.12385164096708581	Lombardo	logHL
c1(ccccc1)C[C@H](C)N	0.8633228601204559	Lombardo	logHL
[H]N([H])[C@@H]1[C@@H]([C@@H](O[C@@H]2C[C@H]3[C@H](C(=O)O[H])[C@H](C[C@@](C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@@H](C)[C@H](C)[C@@H]([C@@H](C)C=CC=CC=CC=CC=CC=CC=C2)O[H])O[H])O[H])O[H])O[H])O[H])(O[H])O3)O[H])O[C@H](C)[C@H]1O[H])O[H]	1.6020599913279623	Lombardo	logHL
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	0.146128035678238	Lombardo	logHL
NC1=CC(=CNC1=O)c2ccncc2	0.3010299956639812	Lombardo	logHL
COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4ccccc24	0.6720978579357175	Lombardo	logHL
CNC(=O)c1cccc2c(Nc3ccc(NS(=O)(=O)C)cc3OC)c4cccc(C)c4nc12	0.38021124171160603	Lombardo	logHL
O1[C@@H](O[C@@H](c2ccccc2)C#N)[C@@H]([C@@H](O)[C@@H]([C@H]1CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)O)O	0.08990511143939793	Lombardo	logHL
CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1	1.255272505103306	Lombardo	logHL
CCCCCOc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)C(NC4=O)[C@@H](C)O)[C@H](O)[C@@H](O)c7ccc(O)cc7)[C@@H](C)O	1.6020599913279623	Lombardo	logHL
c1ccc(cc1)CN(CC2=NCCN2)c3ccccc3	0.359835482339888	Lombardo	logHL
CN1N(C(=O)C=C1C)c2ccccc2	1.0791812460476249	Lombardo	logHL
O=C(C(C(=C(C(=C1F)N(CCN2C)CC2)OC2)N(C3)[C@H]2C)=C1N)C=3C(O)=O	1.3031960574204888	Lombardo	logHL
[H]N(C([C@@H](c1ccccc1)N([H])C(c1cnc2cccnc2c1O[H])=O)=O)[C@@H]1C2N(C1=O)[C@@H](C(=O)O[H])C(C)(C)S2	0.07918124604762482	Lombardo	logHL
N1(CCc2c(C1=O)n(nc2C(=O)N)c1ccc(cc1)OC)c1ccc(cc1)N1CCCCC1=O	1.0791812460476249	Lombardo	logHL
c12c3c4c(ccc(c4O)O)C[C@H]1[N@@](CCc2ccc3)C	-0.16749108729376366	Lombardo	logHL
CCOc1cc(ccc1OC)[C@@H](CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O)CC(=O)C	0.7803173121401513	Lombardo	logHL
C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F	1.1139433523068367	Lombardo	logHL
CN(C)C(=O)c1c(c2cc(ccc2[nH]1)Cl)Cc3cc4c(cc(c(c4o3)OC)OC)Cc5cnc(nc5N)N	1.6488477083728936	Lombardo	logHL
O1[C@H](O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@@H](CC[C@H]2N)CN)N)NC([C@H](CCN)O)=O)[C@H](O)[C@H]([C@@H]([C@H]1CO)O)N	0.39093510710337914	Lombardo	logHL
C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c2cccc3CC(C)CNc23	-0.3979400086720376	Lombardo	logHL
Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl	1.8750612633917	Lombardo	logHL
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	-0.6575773191777937	Lombardo	logHL
s1c(C(OC)=O)c(NC([C@@H](C)NCCC)=O)c(c1)C	-0.00877392430750515	Lombardo	logHL
c1(c(cc(OC)c(c1)OC)OC)\C=C\C	0.568201724066995	Lombardo	logHL
[C@H]1(C(=C(C(=O)O1)O)O)[C@H](CO)O	1.0569048513364727	Lombardo	logHL
c12c(cccc1)Oc1ccc(cc1[C@@H]1[C@@H]2CN(C1)C)Cl		Lombardo	logHL
N12[C@@H]([C@@H](NC([C@@H](c3ccc(O)cc3)NC([C@@H](CC(NC)=O)N)=O)=O)C2=O)SC(C)(C)[C@@H]1C(O)=O	0.16136800223497488	Lombardo	logHL
CC(C)(O)[C@@H]1CC[C@@](C)(O1)[C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]6C(C)(C)[C@H](CC[C@@]67C[C@@]47CC[C@]23C)O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O	0.42324587393680785	Lombardo	logHL
O1[C@@H]([C@@H](CC[C@H]1[C@@H](N)C)N)O[C@@H]1[C@H]([C@@H]([C@H](OC)[C@H](N(C)C(CN)=O)[C@H]1O)O)N	0.3010299956639812	Lombardo	logHL
COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)c5cc(Cl)ccc15	1.3010299956639813	Lombardo	logHL
CC(C)NCC(O)COc1ccc(CC(=O)N)cc1	0.785329835010767	Lombardo	logHL
[nH]1cncc1C1(Cc2c(C1)cccc2)CC	0.2304489213782739	Lombardo	logHL
CNCC[C@@H](Oc1ccccc1C)c2ccccc2	0.7160033436347992	Lombardo	logHL
OC1=C([C@@H]2CC[C@H](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O	1.7993405494535817	Lombardo	logHL
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]4(C)CCc5cc(OC)c(OC)cc5C4Cc6ccc(OC)c(OC)c6)cc1OC	-0.5086383061657274	Lombardo	logHL
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3	0.6127838567197355	Lombardo	logHL
COc1c2c(cc(c1N3CCC/C(=C(/CN)\F)/C3)F)c(=O)c(cn2C4CC4)C(=O)O	1.293141483450931	Lombardo	logHL
N12C(=O)N([C@H](CC[C@H]1C(=O)N)C2)OS(=O)(=O)O	0.2304489213782739	Lombardo	logHL
CNS(=O)(=O)Cc1ccc2c(c1)c(c[nH]2)CCCN3CCN(CC3)c4c(cncn4)OC	0.7209857441537391	Lombardo	logHL
O=S(=O)(c1ncc(cc1)C)Nc1nc(c2ccncc2)nc(c1Oc1ccccc1OC)OC	0.8573324964312685	Lombardo	logHL
CNC(=O)c1ccccc1Sc2ccc3c(c2)[nH]nc3/C=C/c4ccccn4	0.6334684555795865	Lombardo	logHL
NC1=NC(=O)N(C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O	-0.44369749923271273	Lombardo	logHL
CCCC1C(=O)N2N(C1=O)c3cc(C)ccc3N=C2N(C)C	1.2304489213782739	Lombardo	logHL
Cc1ccc(cc1)C(=O)N(CCCN)C(c2nc3c(c(ns3)C)c(=O)n2Cc4ccccc4)C(C)C	1.212187604403958	Lombardo	logHL
CN1CCCC(CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O	1.3424226808222062	Lombardo	logHL
CN1CCN(CCCCN2C(=O)CN(\N=C\c3oc(cc3)c4ccc(Cl)cc4)C2=O)CC1	1.8976270912904414	Lombardo	logHL
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	1.8388490907372552	Lombardo	logHL
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2[C@H]1C(=O)O	0.07918124604762482	Lombardo	logHL
C[C@H]1[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O	0.17609125905568124	Lombardo	logHL
c1cc(ccc1C(CC(=O)O)CN)C	0.7193312869837266	Lombardo	logHL
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C	0.414973347970818	Lombardo	logHL
Cc1c(nc(n1c2ccc(cc2)F)C)C#Cc3ccnc(c3)Cl	1.8970770032094204	Lombardo	logHL
c1(c(cc(Cl)c(c1)N)C(NCCN(CC)CC)=O)O[C@@H](C(C)=O)C	0.43136376415898736	Lombardo	logHL
[C@@H]12N(C(=O)[C@H](Cc3c4c([nH]c3)cccc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CCSSC[C@H](NC1=O)C(=O)N)CCCNC(=N)N)CC(=O)O)CCC2	0.32633586092875144	Lombardo	logHL
c1cc2n(c(c3ccc(cc3)O)c(c2cc1O)C)Cc1ccc(OCCN2CCCCCC2)cc1	1.4771212547196624	Lombardo	logHL
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2	0.9731278535996987	Lombardo	logHL
n1([C@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)OC)O)c2c3c(c4C(=O)N(C(c4c2c2c1c(Cl)ccc2)=O)CCN(CC)CC)c1cccc(c1[nH]3)Cl	1.6893088591236203	Lombardo	logHL
CN1C[C@H]2CC[C@@H](C1)N2C(=O)[C@]34C[C@H]3c5cc(ccc5-c6c(c7ccc(cc7n6C4)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8)OC	0.7307822756663892	Lombardo	logHL
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C	-0.3010299956639812	Lombardo	logHL
c1c(cccc1\C=C\C(NO)=O)S(=O)(=O)Nc1ccccc1	0.2041199826559248	Lombardo	logHL
c12n(C)c(CCCC(=O)O)nc1cc(N(CCCl)CCCl)cc2	-0.38721614328026455	Lombardo	logHL
Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)N3C(=O)Nc4ccccc34	0.7634279935629372	Lombardo	logHL
c1(OCCCN(C)C)c2c(n(n1)Cc1ccccc1)cccc2	0.9084850188786497	Lombardo	logHL
N(c1ccccc1)(C[C@@H](N1CCCC1)COCC(C)C)Cc1ccccc1	1.173186268412274	Lombardo	logHL
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N)OCc6ccccc6	1.5390760987927767	Lombardo	logHL
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	0.7481880270062004	Lombardo	logHL
OC(=O)CCNC(=O)c1ccccc1	-0.22914798835785583	Lombardo	logHL
CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1	1.2304489213782739	Lombardo	logHL
COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC	0.2787536009528289	Lombardo	logHL
c12c(N(C(=O)[C@H](N1C1CCCC1)CC)C)cnc(n2)Nc1c(cc(C(=O)NC2CCN(CC2)C)cc1)OC	1.6031443726201824	Lombardo	logHL
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])SC3C[n+]4cncn4C3	0.04139268515822508	Lombardo	logHL
[H]N([H])C([C@](CCN1CCCCC1)(CCN(C(C)C)C(C)=O)c1ccccc1[Cl])=O	1.0791812460476249	Lombardo	logHL
C(C(C)(c1ccc(cc1)CCN1CCC(CC1)c1nc2c(n1CCOCC)cccc2)C)(=O)O	0.7126497016272114	Lombardo	logHL
CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC4OC(=O)C(O)C134	0.505149978319906	Lombardo	logHL
C(\[C@@H]1[C@H]([C@@H](O)C[C@H]1O)C\C=C/CCCC(=O)NCC)=C\[C@H](CCc1ccccc1)O	-0.3467874862246563	Lombardo	logHL
c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N/N=C/C4CCCCC4)N	-0.6777807052660807	Lombardo	logHL
O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](OC)[C@@H](CC3)OCCOCC)C)CC(=O)[C@H](C)/C=C(\C)/[C@@H](O)[C@@H](OC)C(=O)[C@@H](C[C@@H](/C=C/C=C/C=C(/[C@H](C[C@H]3O[C@](C1=O)(O)[C@H](C)CC3)OC)\C)C)C)CCCC2	1.972665592266111	Lombardo	logHL
OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4	1.380211241711606	Lombardo	logHL
N1([C@@H](CCCC1)C(=O)OC(CCCc1cnccc1)CCCc1cnccc1)C(=O)C(c1cc(c(c(c1)OC)OC)OC)=O	0.04139268515822508	Lombardo	logHL
CCN1C[C@H]2CN(C)C[C@@H](C1)C2OC(=O)c3ccc(Cl)cc3	0.9344984512435677	Lombardo	logHL
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1	1.0	Lombardo	logHL
C([C@H]1N(CCC1)C([C@@H](Cc1ccccc1)N)=O)(=O)N[C@H](C(N1[C@H](C(=O)NCC(=O)NCC(NCC(=O)NCC(=O)N[C@H](C(NCC(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N2[C@@H](CCC2)C(=O)N[C@H](C(N[C@H](C(N[C@@H](Cc2ccc(O)cc2)C(N[C@@H](CC(C)C)C(=O)O)=O)=O)CCC(O)=O)=O)CCC(O)=O)[C@H](CC)C)=O)CCC(O)=O)=O)CCC(O)=O)=O)Cc2ccccc2)=O)CC(O)=O)=O)CC(=O)N)=O)CCC1)=O)CCCNC(N)=N	-0.37675070960209955	Lombardo	logHL
c12c(N(C(c3cc4cc(NC(Nc5cc6c([nH]c(c6)C(N6c7c(c8c([nH]cc8C)c(c7)O)[C@@H](C6)CCl)=O)cc5)=O)ccc4[nH]3)=O)C[C@H]2CCl)cc(O)c2c1c(c[nH]2)C	0.2041199826559248	Lombardo	logHL
O([C@H]([C@H](NC(c1nc([C@@H](NC[C@@H](C(N)=O)N)CC(N)=O)nc(c1C)N)=O)C(N[C@@H]([C@H]([C@@H](C(N[C@H](C(NCCc1nc(c2nc(C(NCCC[S+](C)C)=O)cs2)cs1)=O)[C@@H](C)O)=O)C)O)C)=O)c1c[nH]cn1)[C@@H]1[C@@H](O[C@@H]2[C@@H]([C@@H]([C@@H](O)[C@@H](O2)CO)OC(N)=O)O)[C@@H]([C@@H](O)[C@@H](O1)CO)O	0.5910646070264992	Lombardo	logHL
N12[C@@H](C(S[C@@H]2[C@@H](C1=O)NC(=O)[C@@H](c1ccccc1)NC(=O)NC(=N)N)(C)C)C(=O)O	0.32014628611105395	Lombardo	logHL
O=S(=O)(N1Cc2cc(ccc2N(Cc3cnc[nH]3)C[C@H]1Cc4ccccc4)C#N)c5cccs5	0.2041199826559248	Lombardo	logHL
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O	1.255272505103306	Lombardo	logHL
COc1ccccc1Oc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)c4ncccn4	0.6127838567197355	Lombardo	logHL
c1cc(c2ccsc2c1)N3CCN(CC3)CCCCOc4ccc5ccc(=O)[nH]c5c4	1.7353593330017107	Lombardo	logHL
CCC[C@H]1CN([C@@H](CC)C(=O)N)C(=O)C1	0.9532763366673044	Lombardo	logHL
Brc1ccc2NC(=O)CN=C(c3ccccn3)c2c1	1.3222192947339193	Lombardo	logHL
Nc1c(CC(=O)O)cccc1C(=O)c2ccc(Br)cc2	0.414973347970818	Lombardo	logHL
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC	0.4623979978989561	Lombardo	logHL
O(C)c1c2c3c(c(c1OC)Br)CCN([C@H]3Cc1cc(c(cc1)OC)Oc1ccc(C[C@H]3c4cc(O2)c(OC)cc4CCN3C)cc1)C	1.7737864449811935	Lombardo	logHL
c1c(cn(c1C(=O)NCC/N=C(/N)N)C)NC(=O)c1n(cc(c1)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)C(=C)Br)C	0.919078092376074	Lombardo	logHL
Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Br)sc4n12	0.6812412373755872	Lombardo	logHL
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO	0.4471580313422192	Lombardo	logHL
COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1	0.5185139398778874	Lombardo	logHL
CCc1cccc2cc(oc12)C(O)CNC(C)(C)C	0.36172783601759284	Lombardo	logHL
CCCCN1CCCC1C(=O)Nc2c(cc(cc2C)C)C	0.19865708695442263	Lombardo	logHL
CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O	0.07918124604762482	Lombardo	logHL
CCCC(=O)N1CCCN(CC1)c2nc(N)c3cc(OC)c(OC)cc3n2	0.3010299956639812	Lombardo	logHL
CCCCN1CCCCC1C(=O)Nc2c(C)cccc2C	0.4913616938342727	Lombardo	logHL
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC7CC7)c56	0.505149978319906	Lombardo	logHL
CS(=O)(=O)OCCCCOS(=O)(=O)C	0.5314789170422551	Lombardo	logHL
C([S@@](CCCC)(=N)=O)C[C@@H](C(O)=O)N	0.22530928172586284	Lombardo	logHL
Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]5(CCCC[C@@]35O)c2c1	0.6812412373755872	Lombardo	logHL
CCCCNC(=N)NC(=N)N	0.6646419755561255	Lombardo	logHL
C1(C2=C([C@H](C[C@]1([C@H]([C@H]1[C@](C(=O)[C@@H]2OC)([C@H](C[C@@H]2[C@]1(CO2)OC(=O)C)OC)C)OC(=O)c1ccccc1)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)C)(C)C	1.8721562727482928	Lombardo	logHL
n1(cc(c(c2cc(c(c(c12)OC(F)F)N1C[C@@H](NCC1)C)F)=O)C(=O)O)C1CC1	0.7708520116421442	Lombardo	logHL
CN1C(=O)N(C)c2ncn(C)c2C1=O	0.6901960800285137	Lombardo	logHL
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc7ccc(cc7)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CS)N	-0.08618614761628333	Lombardo	logHL
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C	1.0413926851582251	Lombardo	logHL
Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)F)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	1.0128372247051722	Lombardo	logHL
CCOc1nc2cccc(c2n1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C(=O)O	0.9867717342662449	Lombardo	logHL
[H]N(C1CCC(CC1)C(=O)O[H])C(C1(CCCC1)CC[C@@H](COCOC)C(=O)O[H])=O	1.2041199826559248	Lombardo	logHL
CSCCNc1nc(SCCC(F)(F)F)nc2n([C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO[P@@](O[P@@](O)(=O)C(Cl)(P(O)(O)=O)Cl)(O)=O)cnc12	-0.8538719643217619	Lombardo	logHL
CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c(O)c1	1.3769417571467586	Lombardo	logHL
c12c3c(OC(c1ccc(c2)C)(C)C)cc(CCCCC)cc3O	1.40671045860979	Lombardo	logHL
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	0.3010299956639812	Lombardo	logHL
c1(c(OC)cc2c(c1)c(nnc2)N1CCC(CC1)OC(NCC)=O)OC	-0.6020599913279624	Lombardo	logHL
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	0.04139268515822508	Lombardo	logHL
N[Pt+2]1(N)[O-]C(=O)C2(CCC2)C(=O)[O-]1	0.3010299956639812	Lombardo	logHL
C1C(CCN(C1)CCCC(c1ccc(C(C(=O)O)(C)C)cc1)=O)OC(c1ccccc1)c1ccccc1	0.9912260756924949	Lombardo	logHL
C1O[C@]1(C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(=O)CN1CCOCC1)CCc1ccccc1)=O)CC(C)C)=O)Cc1ccccc1)=O)CC(C)C)=O)C	0.04139268515822508	Lombardo	logHL
ClCCNC(=O)N(CCCl)N=O	-0.431798275933005	Lombardo	logHL
C([N+](C)(C)C)[C@@H](CC(=O)[O-])O	0.6989700043360189	Lombardo	logHL
C1CCN(C1)CCOc1c(OC)c2occc2c(c1NC(NC)=O)OC	0.6989700043360189	Lombardo	logHL
CC(c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)O	0.9956351945975499	Lombardo	logHL
c12c(cccc1OC[C@@H](CNC(C)(C)C)O)NC(=O)CC2	0.6720978579357175	Lombardo	logHL
NC(=O)OC[C@@H]1[C@H](NC(=O)\C(=N/OCC(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O	0.2041199826559248	Lombardo	logHL
COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23	0.38021124171160603	Lombardo	logHL
c1(N(CC)CC)cc2oc(C(Nc3ccc4c(c3)cc([nH]4)C(N3C[C@H](c4c5c([nH]cc5C)c(OC(=O)Nc5ccccc5)cc34)CCl)=O)=O)cc2cc1	-0.3187587626244128	Lombardo	logHL
c1(cc(cc(c1)[C@H](N(C(=O)N1CC[C@@H](C[C@@H]1c1c(cc(cc1)F)C)N1CCN(CC1)C(=O)C)C)C)C(F)(F)F)C(F)(F)F	1.1931245983544616	Lombardo	logHL
CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(NCCN)NC(=O)C2C(O)CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(O)CN3C(=O)C(NC1=O)C(C)O)C(O)C(O)c4ccc(O)cc4)C(O)CCN	1.4313637641589874	Lombardo	logHL
CN(C)N=Nc1ccc(cc1)C(=O)O	0.3979400086720376	Lombardo	logHL
C([C@H]1c2c(cc(c(c2)O)O)CCN1)c1c2c(ccc1)cccc2	0.19865708695442263	Lombardo	logHL
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O	0.04139268515822508	Lombardo	logHL
Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(=O)O	-0.12493873660829995	Lombardo	logHL
N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3c[nH]nn3)c4ccc(O)cc4	0.07918124604762482	Lombardo	logHL
c1(nnc(s1)C)SCC=1CS[C@H]2N(C1C(O)=O)C([C@H]2NC(Cn1cc(c(c(c1)Cl)=O)Cl)=O)=O	0.28103336724772754	Lombardo	logHL
Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1	0.2304489213782739	Lombardo	logHL
CCN1CCN(C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@]2(OC)[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)C(=O)C1=O	0.2787536009528289	Lombardo	logHL
Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(=O)O)s1	0.0	Lombardo	logHL
[H]N([H])C(C12CC[N+](CC1)(CC2)CC1CSC2[C@@H](C(N2C=1C(=O)O[H])=O)N([H])C(C(c1nc(N([H])[H])sn1)=NOC)=O)=O	0.3424226808222063	Lombardo	logHL
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]3(C)CCCC3)\c4csc(N)n4	0.2787536009528289	Lombardo	logHL
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C)\c3csc(N)n3	0.3222192947339193	Lombardo	logHL
Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C	0.505149978319906	Lombardo	logHL
N12[C@@H]([C@@H](NC(\C(c3csc(n3)N)=N/OC)=O)C2=O)SCC(=C1C(O)=O)CSc1n(nnn1)C	-0.05060999335508721	Lombardo	logHL
CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C	0.17609125905568124	Lombardo	logHL
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nc(C)c(CC(=O)O)s3)\c4csc(N)n4	0.6232492903979004	Lombardo	logHL
N12[C@@H]([C@@H](NC([C@@H](c3ccccc3)O)=O)C2=O)SCC(=C1C(O)=O)CSc1n(nnn1)CS(O)(=O)=O	0.7075701760979364	Lombardo	logHL
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O	0.25527250510330607	Lombardo	logHL
NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4CC(=O)O	0.47712125471966244	Lombardo	logHL
CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)C[n+]1ccc(N)n1CCO)c1csc(n1)N	0.4623979978989561	Lombardo	logHL
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)\c3csc(N)n3	0.07918124604762482	Lombardo	logHL
CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)O)S2)[C@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C	0.6532125137753437	Lombardo	logHL
CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O	-0.07572071393811836	Lombardo	logHL
CO[C@]1(NC(=O)Cc2cccs2)[C@H]3SCC(=C(N3C1=O)C(=O)O)COC(=O)N	-0.09151498112135022	Lombardo	logHL
[H]N([H])c1nc(C(C(N([H])[C@H]2C(N3C(=C(CN4C=CN5C4=CC=C[N-]5)CS[C@H]23)C(=O)O[H])=O)=O)=NOC)ns1	0.2304489213782739	Lombardo	logHL
[H]N(C([C@@H](c1ccccc1)N([H])C(c1c(C(=O)O[H])ncn1[H])=O)=O)[C@@H]1C2N(C(=C(C[n+]3ccc(CCS(=O)(=O)O[H])cc3)CS2)C(=O)O[H])C1=O	0.25527250510330607	Lombardo	logHL
O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)[C@@H](c3ccc(O)cc3)NC(=O)C\4=C\N\C(=C/C/4=O)C)CSc5nnnn5C)C(=O)O	0.7323937598229685	Lombardo	logHL
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4CCCc34)\c5csc(N)n5	0.2304489213782739	Lombardo	logHL
C\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O	0.07918124604762482	Lombardo	logHL
COC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O	-0.13076828026902382	Lombardo	logHL
NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)C3=O)C(=O)[O-])cc1	0.21484384804769785	Lombardo	logHL
C1(=O)[C@H]([C@@H]2N1C(=C(CS2)Sc1scc(n1)c1cc[n+](cc1)C)C(=O)[O-])NC(=O)/C(=N\OCC)c1nc(sn1)NP(=O)(O)O	-1.0457574905606752	Lombardo	logHL
CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3)\c4csc(N)n4)C(=O)O	0.25527250510330607	Lombardo	logHL
s1cnnc1SCC1=C(N2C(=O)[C@H]([C@H]2SC1)NC(Cn1nnnc1)=O)C(=O)O	-0.1938200260161128	Lombardo	logHL
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)O)\c3csc(N)n3	0.17609125905568124	Lombardo	logHL
Nc1nc(ns1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN([C@@H]5CCNC5)C4=O	0.5185139398778874	Lombardo	logHL
NCCNC(=O)NC4=CN(CC=3CS[C@H]2N(C(=O)[C@H]2NC(=O)C(=N\OC(C)(C)C(=O)O)/c1nc(N)sn1)C=3C(=O)O)N(C)C4=N	0.41161970596323016	Lombardo	logHL
Cn1c(nc(=O)c(n1)O)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/c4csc(n4)N)SC2)C(=O)O	0.8808135922807914	Lombardo	logHL
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)\c3occc3	0.04139268515822508	Lombardo	logHL
s1c(cnn1)SCC1=C(N2[C@H](SC1)[C@@H](NC(\C(c1csc(n1)N)=N/OC)=O)C2=O)C(=O)O	0.05690485133647256	Lombardo	logHL
C(N[C@H](C(N[C@@H](CC(C)C)[B](O)O)=O)[C@@H](C)O)(=O)C(=NC(=C1)C(=C2)C=CC=C2)C=C1	1.6242820958356683	Lombardo	logHL
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC#N)SC1)C(=O)O	0.3053513694466238	Lombardo	logHL
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O	-0.24412514432750865	Lombardo	logHL
[O-]C(=O)C1=C(C[n+]2ccccc2)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N13	0.17609125905568124	Lombardo	logHL
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O	-0.022276394711152253	Lombardo	logHL
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(=O)O	0.07918124604762482	Lombardo	logHL
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(=O)O	-0.07058107428570728	Lombardo	logHL
COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)c1c2ccc(F)cc2)C(C)C	0.25527250510330607	Lombardo	logHL
CC(C)C[C@H](NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H](Cc4ccc5ccccc5c4)NC(=O)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N6CCC[C@H]6C(=O)N[C@H](C)C(=O)N	1.0791812460476249	Lombardo	logHL
CN(C)CCCNC(=O)\C(=C\CCCCC(=O)NO)\COc1cccc2ccccc12	0.3222192947339193	Lombardo	logHL
c1cc(ccc1C(=O)O)NC(=O)NCCN2CCN=C2c3ccncc3	0.6901960800285137	Lombardo	logHL
C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)CN)C(=O)O)O	-0.3010299956639812	Lombardo	logHL
O=[P@@](O)(CCCC)CCCN	0.3222192947339193	Lombardo	logHL
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	0.15228834438305647	Lombardo	logHL
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl	0.04139268515822508	Lombardo	logHL
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)N(=O)=O	0.6627578316815741	Lombardo	logHL
OC(=O)C1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O	0.38021124171160603	Lombardo	logHL
CNC1=Nc2ccc(Cl)cc2C(=N(=O)C1)c3ccccc3	0.919078092376074	Lombardo	logHL
Cc1ncsc1CCCl	0.6532125137753437	Lombardo	logHL
Clc1cccc(c1)N2CCNCC2	0.6720978579357175	Lombardo	logHL
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12	2.7558748556724915	Lombardo	logHL
CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2	1.3424226808222062	Lombardo	logHL
CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13	1.0413926851582251	Lombardo	logHL
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	1.662757831681574	Lombardo	logHL
CN(C)CC\C=C/1\c2ccccc2Sc3ccc(Cl)cc13	1.4116197059632303	Lombardo	logHL
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O	0.8450980400142568	Lombardo	logHL
NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23	1.5563025007672873	Lombardo	logHL
C1CN=C(N1)C2CC2(c3ccccc3)c4ccccc4	0.8633228601204559	Lombardo	logHL
CCC#CC[C@H](C)[C@H](O)C#C[C@H]1[C@H](O)C[C@@H]2C\C(=C/COCC(=O)O)\C[C@H]12	0.04139268515822508	Lombardo	logHL
C1(C=C[C@@]2([C@H]3[C@H](C[C@@]4([C@@]5([C@@H](C[C@@H]4[C@@H]3CCC2=C1)O[C@H](C1CCCCC1)O5)C(COC(C(C)C)=O)=O)C)O)C)=O	0.01703333929878037	Lombardo	logHL
CC([N@+]1([C@@H]2C[C@@H](C[C@@H]1CC2)OC(=O)[C@@H](C3CCCC3)c4ccccc4)C)C	0.5185139398778874	Lombardo	logHL
NC1=NC(=O)N(C[C@@H](CO)OCP(=O)(O)O)C=C1	0.414973347970818	Lombardo	logHL
CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSC[C@H](N)C(=O)O)\C(=O)O	-0.06550154875643228	Lombardo	logHL
c1ccc(cc1)CC[C@H](N[C@@H]1C(N2[C@@H](CCC[N@@]2CCC1)C(O)=O)=O)C(O)=O	1.7041505168397992	Lombardo	logHL
N1(C)C([C@H](NC([C@@H](NC(CNC([C@H](CCCNC(N)=N)NC([C@@H]1C(C)C)=O)=O)=O)CC(=O)O)=O)Cc1ccccc1)=O	0.5563025007672873	Lombardo	logHL
COc1ccc(cc1OC2CCCC2)[C@@]3(CC[C@H](CC3)C(=O)O)C#N	0.8976270912904415	Lombardo	logHL
CN\C(=N/CCSCc1nc[nH]c1C)\NC#N	0.3424226808222063	Lombardo	logHL
C[N+]1([C@@H]2C[C@H](C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4)CC5CC5	-0.08092190762392612	Lombardo	logHL
c1cccc2cccc(c12)[C@H](NCCCc1cc(C(F)(F)F)ccc1)C	1.2988530764097066	Lombardo	logHL
[H]OC(CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(cc1)C(=O)O[H])=O	-0.6020599913279624	Lombardo	logHL
OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O	0.5797835966168101	Lombardo	logHL
c1cc(cc(c1)O)[C@@H]([C@@H]1[C@@H](CCCC1)O)N(C)C	0.5854607295085007	Lombardo	logHL
c1(c(cc(N)c(c1)Cl)OC)C(N[C@@H]1[C@@H](C[N@@](CCCOc2ccc(F)cc2)CC1)OC)=O	1.0681858617461617	Lombardo	logHL
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]4(C)CCc5cc(OC)c(OC)cc5[C@H]4Cc6ccc(OC)c(OC)c6)cc1OC	-0.37675070960209955	Lombardo	logHL
CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3	1.5185139398778875	Lombardo	logHL
Nc1nc(Cl)nc2c1ncn2[C@H]3C[C@H](O)[C@@H](CO)O3	1.2041199826559248	Lombardo	logHL
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	0.4471580313422192	Lombardo	logHL
OC\C=C\1/O[C@@H]2CC(=O)N2[C@H]1C(=O)O	-0.045757490560675115	Lombardo	logHL
[H]N(c1c(c(nc(c2ccnc(c2)c2nnnn2[H])n1)OCCO[H])Oc1ccccc1OC)S(c1ccc(C)cn1)(=O)=O	0.414973347970818	Lombardo	logHL
c1([C@H]2[C@H](C(N(CCN(C)C)c3c(cc(cc3)Cl)S2)=O)OC(C)=O)ccc(OC)cc1	1.0253058652647702	Lombardo	logHL
CCCC(=O)OCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C	-0.5228787452803376	Lombardo	logHL
NC1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2Cl)C(=O)O	0.7323937598229685	Lombardo	logHL
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O	0.3222192947339193	Lombardo	logHL
C(P(O)(O)=O)(P(O)(O)=O)(Cl)Cl	1.6354837468149122	Lombardo	logHL
n1c(N)c2c(nc1Cl)n([C@H]1[C@H]([C@@H]([C@H](O1)CO)O)F)cn2	0.6020599913279624	Lombardo	logHL
CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13	1.414973347970818	Lombardo	logHL
Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O	1.5797835966168101	Lombardo	logHL
Clc1cccc(Cl)c1NC2=NCCN2	0.8808135922807914	Lombardo	logHL
COC(=O)[C@H](c1ccccc1Cl)N2CCc3c(ccs3)C2	0.7041505168397991	Lombardo	logHL
CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24	1.0	Lombardo	logHL
c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)([C@@H]4CCCCN4)O	1.8375884382355112	Lombardo	logHL
CCOC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3	0.17609125905568124	Lombardo	logHL
COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3	-0.11918640771920865	Lombardo	logHL
COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C	0.6020599913279624	Lombardo	logHL
COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C	1.7634279935629373	Lombardo	logHL
c1(cc(c(c(c1)OC)OC)OC)/C=C\c1ccc(c(c1)OP(=O)(O)O)OC	-0.3279021420642826	Lombardo	logHL
Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4c5ccccc5)cc3)c6ccccc6c2[nH]1	0.8260748027008264	Lombardo	logHL
COc1c(ccc2c1N=C(N3C2=NCC3)NC(=O)c4cnc(nc4)N)OCCCN5CCOCC5	1.4014005407815442	Lombardo	logHL
CC[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccccc5c4CC[Si](C)(C)C)O	1.1205739312058498	Lombardo	logHL
CN1[C@@H](CCC1=O)c2cccnc2	1.2304489213782739	Lombardo	logHL
c12c(ccc(o1)=O)cccc2	-0.09691001300805639	Lombardo	logHL
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N2C=CC(=NC2=O)N	-0.44369749923271273	Lombardo	logHL
C1(N2C(=C(S[C@@H]3C[S@@](CC3)=O)S[C@H]2[C@H]1[C@H](O)C)C([O-])=O)=O	-0.045757490560675115	Lombardo	logHL
Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OCC(=O)O)/c4cc[nH]n4)SC2)C(=O)O	0.12385164096708581	Lombardo	logHL
C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4	1.5899496013257077	Lombardo	logHL
COc1cc2c(cc1OCCCCCCC(=O)NO)c(ncn2)Nc3cccc(c3)C#C	0.6998377258672457	Lombardo	logHL
C(N)#N	-0.36653154442041347	Lombardo	logHL
CN1CCN(CC1)C(c2ccccc2)c3ccccc3	1.131297796597623	Lombardo	logHL
c1cn(c(=O)nc1N)[C@@H]2C=C([C@H]([C@H]2O)O)CO		Lombardo	logHL
ClCCN(CCCl)P1(=O)NCCCO1	0.9030899869919435	Lombardo	logHL
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C	0.8633228601204559	Lombardo	logHL
O(C)C(C=C(C1)C(N=C(N[C@@H](CCC)C2C=CC=NC=2)C2C)=NC=2)=C(NC(NCC)=O)C=1	0.4623979978989561	Lombardo	logHL
[H]N([H])C1C=CN(C(N=1)=O)[C@H]1[C@H]([C@@H]([C@@H](CO[H])O1)O[H])O[H]	-0.769551078621726	Lombardo	logHL
[H]N=C(c1ccc(cc1)N([H])Cc1nc2cc(ccc2n1C)C(N(CCC(=O)O[H])c1ccccn1)=O)N([H])[H]	0.8633228601204559	Lombardo	logHL
CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)c4ccnc(N)n4	0.414973347970818	Lombardo	logHL
CN(C)N=Nc1nc[nH]c1C(=O)N	0.7923916894982539	Lombardo	logHL
c1ccc2c(c1)c(c[nH]2)CCN(CCO)Cc3ccc(cc3)/C=C/C(=O)NO	1.0944711286416449	Lombardo	logHL
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c2ncc([nH]2)c3ccc(cc3)c4ccc(cc4)c5cnc([nH]5)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C	1.130333768495006	Lombardo	logHL
CN[C@H]1C(=O)N[C@@H]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC2=O)c8cc(Oc9cc1ccc9O)cc(O)c8Cl)c%10ccc(O)c(c%10)c%11c(O[C@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%12O)cc(O)cc%11[C@H](NC7=O)C(=O)NCCCN(C)C)c4O[C@@H]%13O[C@@H]([C@@H](O)[C@H](O)[C@H]%13NC(=O)CCCCCCCCC(C)C)C(=O)O)cc3	2.230448921378274	Lombardo	logHL
c1(ccncc1)N	0.5563025007672873	Lombardo	logHL
CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C/C(=C/[C@@H](O)CC(=O)Cc3occ(n3)C2=O)/C	-0.13076828026902382	Lombardo	logHL
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=Cc5c(cno5)C[C@]34C	0.36361197989214433	Lombardo	logHL
CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)N4Cc5cccc(F)c5C4)C(=O)NS(=O)(=O)C6CC6	0.2576785748691845	Lombardo	logHL
O=C1CN(\N=C\c2oc(cc2)c3ccc(cc3)N(=O)=O)C(=O)N1	1.0	Lombardo	logHL
N(C(=O)C(=CC=C1N(CCN2C)CC2)C=C1)C(C(=C1C2)CN2C([C@H](OC)C(=CC=C2)C=C2)=O)=NN1	1.3979400086720377	Lombardo	logHL
[C@H]1([C@H]([C@@H]([C@H](C(O1)c1ccc(c(c1)Cc1ccc(cc1)OCC)Cl)O)O)O)CO	1.0863598306747482	Lombardo	logHL
Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2	1.3424226808222062	Lombardo	logHL
CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@@H](C)OC(=O)[C@H](CC(=O)c4ccccc4N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)C(CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC3=O)[C@H](C)CC(=O)O	0.9084850188786497	Lombardo	logHL
c1(ccc(cc1)CSc1nc(=O)c2c(n1CC(=O)N(CCN(CC)CC)Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)CCC2)F	1.6117233080073419	Lombardo	logHL
NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5	0.5563025007672873	Lombardo	logHL
CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N	1.1760912590556813	Lombardo	logHL
CC(C)(C)c1cc(cc(c1OC)c2ccc3cc(ccc3c2)NS(=O)(=O)C)n4ccc(=O)[nH]c4=O	0.7558748556724915	Lombardo	logHL
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)N)O	1.1535099893008376	Lombardo	logHL
c1(c(c(c(cc1C)OC[C@@H](CNC(C)C)O)C)C)O	0.4913616938342727	Lombardo	logHL
NC1=NC(=O)N(C=N1)[C@H]2C[C@H](O)[C@@H](CO)O2	-0.23657200643706275	Lombardo	logHL
[H]OC(c1ccc(cc1)n1c(c2ccccc2O[H])nc(c2ccccc2O[H])n1)=O	0.6074550232146685	Lombardo	logHL
C1CCN2[C@@H](C1)C(=O)O[C@@H](CC(=O)[C@@H](C=C([C@H]([C@H](C(=O)[C@@H](C[C@@H](C=CC=CC=C([C@H](C[C@@H]1CC[C@H]([C@](C(=O)C2=O)(O1)O)C)OC)C)C)C)OC)O)C)C)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)OP(=O)(C)C	1.665580991017953	Lombardo	logHL
c1(cc2ccccc2cc1)C[C@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](CO)C(N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N1[C@@H](C(N[C@@H](C(N)=O)C)=O)CCC1)=O)CCCCNC(C)C)=O)CC(C)C)=O)Cc1ccc(cc1)NC(N)=O)=O)Cc1ccc(cc1)NC([C@H]1CC(NC(N1)=O)=O)=O)=O)=O)Cc1cnccc1)=O)Cc1ccc(cc1)Cl)=O)NC(C)=O	1.2695129442179163	Lombardo	logHL
O=C(O)CCC(=O)O[C@@H]3CC[C@@]2(C)[C@H](/C=C/C1=CCOC1=O)C(=C)CC[C@@H]2[C@]3(C)COC(=O)CCC(=O)O	0.2787536009528289	Lombardo	logHL
c1c2c(c(c(c1F)N3CC(C3)O)Cl)n(cc(c2=O)C(=O)O)c4c(cc(c(n4)N)F)F	0.3222192947339193	Lombardo	logHL
Clc1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1	2.3010299956639813	Lombardo	logHL
CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N	1.0791812460476249	Lombardo	logHL
CCC(CC)COC(C(=O)OCCN(C)C)(c1ccccc1)c2ccccc2	1.5314789170422551	Lombardo	logHL
c1c(c(nc(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)N)F	-0.10790539730951958	Lombardo	logHL
C[C@@]12CC[C@@H](C1(C)C)C[C@@]2(c3ccccc3)OCCN(C)C	1.424881636631067	Lombardo	logHL
COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C	1.4913616938342726	Lombardo	logHL
C(CCC(NCCCCCN(C(C)=O)O)=O)(N(CCCCCNC(CCC(N(CCCCCN)O)=O)=O)O)=O	0.48429983934678583	Lombardo	logHL
CNCCCN1c2ccccc2CCc3ccccc13	1.3424226808222062	Lombardo	logHL
Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1	1.662757831681574	Lombardo	logHL
NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(=O)N)NC1=O)C(=O)N4CCC[C@H]4C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N	0.47712125471966244	Lombardo	logHL
c1cc(ccc1O)[C@@H](CN(C)C)C1(CCCCC1)O	0.9242792860618817	Lombardo	logHL
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	0.568201724066995	Lombardo	logHL
CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@@H]3[C@@H]2CC(=CC3)CO)(C)C)O	0.865103974641128	Lombardo	logHL
CCN[C@@H](C)Cc1cccc(c1)C(F)(F)F	1.146128035678238	Lombardo	logHL
CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1	0.07918124604762482	Lombardo	logHL
C[C@H](c1c[nH]cn1)c2cccc(C)c2C	0.3424226808222063	Lombardo	logHL
c1ccc([C@H]([C@H]2CCCCN2)C(OC)=O)cc1	0.9030899869919435	Lombardo	logHL
COC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(c2)N(=O)=O)C(=O)OCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C	1.3424226808222062	Lombardo	logHL
C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2	0.3979400086720376	Lombardo	logHL
C[C@H](CN1CCOCC1)C(C(=O)N2CCCC2)(c3ccccc3)c4ccccc4	0.5024271199844327	Lombardo	logHL
c12[C@@]3([C@H]([C@@H](CCCCC3)Cc1ccc(c2)O)N)C	0.5910646070264992	Lombardo	logHL
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H]([C@@H](NC(=O)c1ccccc1)c2ccccc2)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]6[C@@]7(CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(=O)C)C(=C3C)C4(C)C)OC(=O)C	1.7781512503836436	Lombardo	logHL
CC(=O)Nc1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I	0.25527250510330607	Lombardo	logHL
CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13	1.6232492903979006	Lombardo	logHL
CC1=NS(=O)(=O)c2cc(Cl)ccc2N1	1.6812412373755872	Lombardo	logHL
NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1	0.38021124171160603	Lombardo	logHL
OC(=O)C(Cl)Cl	-0.18708664335714442	Lombardo	logHL
OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl	0.146128035678238	Lombardo	logHL
Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl	-0.05551732784983137	Lombardo	logHL
OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)NC=Nc23	0.146128035678238	Lombardo	logHL
N1(C([C@H]2N(C([C@@H](NC([C@H](C([C@@H](OC(C[C@@H]([C@H](NC([C@H]([C@H](OC([C@@H]1Cc1ccc(cc1)OC)=O)C)NC([C@H](N(C([C@H]1N(C(=O)[C@@H](O)C)CCC1)=O)C)CC(C)C)=O)=O)[C@H](CC)C)O)=O)C(C)C)=O)C)=O)CC(C)C)=O)CCC2)=O)C	0.6812412373755872	Lombardo	logHL
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N	1.0413926851582251	Lombardo	logHL
[H]O[C@]1(CC)CC(=O)OCC2=C1C=C1c3c(CN1C2=O)cc1cc(c(cc1n3)F)F	0.4913616938342727	Lombardo	logHL
OC(=O)c1cc(ccc1O)c2ccc(F)cc2F	1.0	Lombardo	logHL
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C	2.255272505103306	Lombardo	logHL
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C	1.5797835966168101	Lombardo	logHL
CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](CC[C@H]3[C@H]1C5)O)OC	0.534026106056135	Lombardo	logHL
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@@H]4C[C@@H]5c6cccc7c6c(c[nH]7)C[C@H]5N(C4)C)O	0.9464522650130731	Lombardo	logHL
N12[C@@]([C@H]3N(CCC3)C([C@@H]1Cc1ccccc1)=O)(O[C@](NC([C@@H]1C[C@@H]3c4c5c(c[nH]c5ccc4)C[C@H]3[N@@](C1)C)=O)(C)C2=O)O	-0.2596373105057561	Lombardo	logHL
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34	0.7558748556724915	Lombardo	logHL
C[C@H](CCc1ccccc1)NC[C@H](O)c2ccc(O)c(c2)C(=O)N	0.5185139398778874	Lombardo	logHL
COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C	0.7481880270062004	Lombardo	logHL
C=1(c2c(cccc2)CC1CCN(C)C)[C@@H](c1ccccn1)C	0.6627578316815741	Lombardo	logHL
c1(cc(nc2n1ncc2CC)N1[C@@H](CCCC1)CCO)NCc1cn(=O)ccc1	0.3222192947339193	Lombardo	logHL
CN(C)CCOC(c1ccccc1)c2ccccc2	0.9684829485539351	Lombardo	logHL
CCC(C)(C)NCC(O)COc1ccccc1C(=O)CCc2ccccc2	0.17609125905568124	Lombardo	logHL
CN1C(=O)N(C)c2ncn(CC(O)CO)c2C1=O	0.2304489213782739	Lombardo	logHL
c12c(c(N3CCCCC3)nc(n2)N(CCO)CCO)nc(N(CCO)CCO)nc1N1CCCCC1	1.1139433523068367	Lombardo	logHL
CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C	0.8450980400142568	Lombardo	logHL
c1(OC(N(CCCCCCN(C(Oc2c[n+](ccc2)C)=O)C)C)=O)c[n+](ccc1)C	1.7767011839884108	Lombardo	logHL
[Na+].[Na+].c1(cc(c(cc1)\C=[N+](\C(C)(C)C)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.5563025007672873	Lombardo	logHL
CC(CN1CCN(CC1)CCOCCO)CN2c3ccccc3Sc4c2cccc4	0.4927603890268375	Lombardo	logHL
O=S(=O)(O)c1c(O)ccc(O)c1	0.30319605742048883	Lombardo	logHL
c1(cc(CCN[C@@H](CCc2ccc(cc2)O)C)ccc1O)O		Lombardo	logHL
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C	1.0413926851582251	Lombardo	logHL
CN(CCOc1ccc(NS(=O)(=O)C)cc1)CCc2ccc(NS(=O)(=O)C)cc2	0.9084850188786497	Lombardo	logHL
O=C(O[C@@H]1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c4c[nH]c5ccccc45	-0.8860566476931632	Lombardo	logHL
Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1	0.8750612633917001	Lombardo	logHL
c1(cc(c(O)cc1)O)CCN	-0.37675070960209955	Lombardo	logHL
[H]N1C[C@@H](C[C@H]1CN([H])S(N([H])[H])(=O)=O)SC1=C(C(=O)O[H])N2C([C@@H]1C)[C@@H](C2=O)[C@H](C)O[H]	0.07918124604762482	Lombardo	logHL
COc1cc(CC2c3c(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]4(C)CCc5cc(OC)c(OC)c(OC)c5C4Cc6cc(OC)c(OC)c(OC)c6)cc(OC)c(OC)c3OC)cc(OC)c1OC	0.2304489213782739	Lombardo	logHL
CCN1CC(CCN2CCOCC2)C(C1=O)(c3ccccc3)c4ccccc4	0.6127838567197355	Lombardo	logHL
COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4	1.0	Lombardo	logHL
CN(C)CC\C=C\1/c2ccccc2COc3ccccc13	1.1760912590556813	Lombardo	logHL
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(F)C(=O)NC2=O	-0.4559319556497244	Lombardo	logHL
c12c(n(c(=O)n(c2=O)C)C)ncn1CC1OCCO1	0.22010808804005508	Lombardo	logHL
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO	1.505149978319906	Lombardo	logHL
C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O	1.146128035678238	Lombardo	logHL
CCCCCCCCOCCOC(=O)CN(CC(=O)O)c1ccccc1OCCOc2ccccc2N(CC(=O)O)CC(=O)OCCOCCCCCCCC	0.5440680443502757	Lombardo	logHL
c1cc(cc[n+]1CC1=C(N2C([C@H]([C@H]2SC1)NC(=O)\C(=N\OC)c1nc(sc1)N)=O)C(=O)[O-])c1cnco1	0.250420002308894	Lombardo	logHL
CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(=O)c1ccc(cc1)OCCCN(CCCC)CCCC	1.2041199826559248	Lombardo	logHL
n1(c2c(cccc2)[nH]c1=O)C=1CC[N@@](CCCC(c2ccc(F)cc2)=O)CC1	0.2787536009528289	Lombardo	logHL
CCOc1ccc(\C=C\2/NCCc3cc(OCC)c(OCC)cc23)cc1OCC	0.9684829485539351	Lombardo	logHL
"s1cccc1[C@@H](Oc1cccc2c1cccc2)CCNC
"	1.0791812460476249	Lombardo	logHL
c12[C@@H]([N@@]3[C@@H]([C@@H]4C[C@@H]([C@@H]([N@@]4C)[C@@H]3Cc1cccc2OC)C(=O)O)C#N)CO	0.18184358794477254	Lombardo	logHL
CC(=N)N1CC[C@@H](C1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(=N)N)C(=O)O	1.3805730030668872	Lombardo	logHL
N1(CCN(CC1)C1CCCCCC1)C(=O)O[C@H]1C=C[C@@H]([C@H](OC(=O)C[C@@H](CC[C@@]1(C)O)O)C(=C\C=C\[C@](C[C@H]1O[C@@H]1[C@@H]([C@H](CC)O)C)(C)O)\C)C	0.9637878273455552	Lombardo	logHL
CC(C)[C@@H](\C=C(/C)\C(=O)O)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C	1.2430380486862944	Lombardo	logHL
N[C@@H](CCC(=O)O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]1C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N2[C@H](C(N[C@@H]3C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N4[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]5C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(NCC(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC(=O)O)=O)CCCNC(N)=N)=O)[C@@H](O)C)=O)CSSC1)=O)CCSC)=O)CCCCN)=O)CCCCN)=O)CSSC5)=O)CCC(=O)O)=O)CCC(=O)O)=O)CC(C)C)=O)CO)=O)CCC(=O)O)=O)Cc1ccccc1)=O)CCCNC(N)=N)=O)CC(=O)N)=O)CCC(=O)N)=O)CC(=O)N)=O)=O)CCC(=O)O)=O)CSSC3)=O)=O)=O)Cc1ccc(cc1)O)=O)[C@@H](C)CC)=O)Cc1ccccc1)=O)CCC(=O)O)=O)CCC(=O)O)=O)=O)CCC(=O)N)=O)CCCNC(N)=N)=O)[C@@H](O)C)=O)Cc1ccccc1)=O)[C@@H](C)CC)=O)CC(=O)N)=O)Cc1ccccc1)=O)Cc1ccccc1)=O)Cc1c[nH]c3c1cccc3)=O)CCCNC(N)=N)=O)CCC4)=O)Cc1[nH]cnc1)=O)C)=O)C)=O)CCCNC(N)=N)=O)=O)CCC2)=O)=O)CC(=O)O)=O)CC(=O)O)=O)C)=O)CCCCN)=O)Cc1ccccc1)=O)C)=O)=O)Cc1ccccc1)=O)CO)=O)Cc1[nH]cnc1)=O)CCSC)=O)C)=O	0.25527250510330607	Lombardo	logHL
N1(c2ccccc2)N=C(C)CC1=O	0.37291200297010657	Lombardo	logHL
OCC(CO)NN1C(=O)c2c(C1=O)c3c4ccc(O)cc4n([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c3c6[nH]c7cc(O)ccc7c26	0.6031443726201823	Lombardo	logHL
c1(nc2c(s1)CN(CC2)C)C(=O)N[C@H]1[C@@H](NC(=O)C(=O)Nc2ncc(Cl)cc2)CC[C@H](C(=O)N(C)C)C1	0.8260748027008264	Lombardo	logHL
CC[N+](C)(C)c1cccc(O)c1	0.25527250510330607	Lombardo	logHL
CN1CCC[C@@H]1Cc2c[nH]c3ccc(CCS(=O)(=O)c4ccccc4)cc23	0.6232492903979004	Lombardo	logHL
CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](c2ccc3c(c2)OCCO3)O	0.8864907251724818	Lombardo	logHL
C(CCNCCN1C(=O)c2c(ccc3ccccc23)C1=O)NCCN1C(=O)c2c(ccc3ccccc23)C1=O	1.720985744153739	Lombardo	logHL
CC[C@H](C)CCC(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]2[C@H](OC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC2=O)[C@@H](C)CC)C(C)C)Cc3ccccc3)C(C)C)C	1.8698182079793282	Lombardo	logHL
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	0.6720978579357175	Lombardo	logHL
O1c2cccc(c2OCC1)N1CCNCC1	0.9138138523837167	Lombardo	logHL
C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O	1.591064607026499	Lombardo	logHL
C(CC(C)(N)C)(N[C@H](C(N[C@@H](Cc1c[nH]cn1)C(N[C@H]([C@H]([C@@H](O)CC(C)C)O)CC1CCCCC1)=O)=O)Cc1ccc(cc1)OC)=O	0.2355284469075489	Lombardo	logHL
COc1ccc(cc1)C(=O)Nc2ccccc2CCC3CCCCN3C	0.414973347970818	Lombardo	logHL
N\N=C\1/NN=C2CCN(CC2=C1)C(=O)c3ccccc3	0.7481880270062004	Lombardo	logHL
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc5c[nH]c6c5cccc6)C(=O)N[C@@H](Cc7ccccc7)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc8cnc[nH]8)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc9ccc(cc9)O)NC(=O)C	0.6020599913279624	Lombardo	logHL
Cc1cc(c(cc1C(=O)NC(=N)N)S(=O)(=O)C)n2cccc2	0.3424226808222063	Lombardo	logHL
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3	0.7075701760979364	Lombardo	logHL
c1(C(c2ccc(SC)cc2)=O)c([nH]c([nH]1)=O)C	0.287801729930226	Lombardo	logHL
CCCN1C(=O)NC(=O)c2nc[nH]c12	0.25527250510330607	Lombardo	logHL
CCN(CC)C(=O)\C(=C\c1cc(O)c(O)c(c1)N(=O)=O)\C#N	0.38021124171160603	Lombardo	logHL
c1ccn(c2c(cc(Cc3c(nc(nc3)N)N)cc2OCC)OCC)c1	0.9731278535996987	Lombardo	logHL
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO	1.5563025007672873	Lombardo	logHL
Cc1nc(cs1)/C=C(\C)/[C@@H]2C[C@H]3[C@H](N3CCOC(=O)OCCSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)c4ccc(cc4)NCc5c[nH]c-6nc(nc(=O)c6n5)N)CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)C	-0.3010299956639812	Lombardo	logHL
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O	1.4313637641589874	Lombardo	logHL
CCCCc1ncc(\C=C(/Cc2cccs2)\C(=O)O)n1Cc3ccc(cc3)C(=O)O	0.3222192947339193	Lombardo	logHL
[H]OC(CCCOCC=C1C[C@H]2C[C@H]([C@@H](C#C[C@H]([C@@H](C)CC#CCC)O[H])[C@H]2C1)O[H])=O	-0.38721614328026455	Lombardo	logHL
NC(=N)NCCCC[C@@H]1NC(=O)CCSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N	0.6232492903979004	Lombardo	logHL
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)NC(=O)CN5CCCC5)F		Lombardo	logHL
CN1C[C@@H](C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O	0.3222192947339193	Lombardo	logHL
NC[C@@H](O)C[C@H]5O[C@H]4C[C@H]9O[C@@H](CC[C@@H]1O[C@H](CC1=C)CC[C@@]32O[C@@H]6[C@@H]8O[C@H](C2)[C@H](O3)[C@@H]8O[C@H]7CC[C@H](CC(=O)O[C@@H]4[C@H]5OC)O[C@H]67)C[C@@H](C)C9=C	1.5774917998372253	Lombardo	logHL
CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(=O)(O)O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC	1.7075701760979363	Lombardo	logHL
n1cnc(c2cc(c(cc12)OCCOC)OCCOC)Nc1cc(ccc1)C#C	0.8129133566428556	Lombardo	logHL
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)Nc4cccc(c4)C(=O)O	0.5797835966168101	Lombardo	logHL
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	0.3010299956639812	Lombardo	logHL
C(O)[C@@]12[C@H](C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(CO)C)O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@@H](O)[C@@H]([C@H](O2)C(=O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CC([C@H]([C@@H]1OC(=O)C)OC(=O)/C(=C/C)/C)(C)C	0.38021124171160603	Lombardo	logHL
C(O)[C@@]12[C@H](C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(CO)C)O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@@H](O)[C@@H]([C@H](O2)C(=O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CC([C@H]([C@@H]1OC(=O)C)OC(=O)/C(=C\C)/C)(C)C	0.25527250510330607	Lombardo	logHL
COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1	-0.8239087409443188	Lombardo	logHL
c12c([nH]c(n1)[S@@](Cc1c(c(c(C)cn1)OC)C)=O)ccc(c2)OC	-0.08092190762392612	Lombardo	logHL
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O	0.2304489213782739	Lombardo	logHL
C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP(=O)(O)O	0.38021124171160603	Lombardo	logHL
CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl	-0.3010299956639812	Lombardo	logHL
CC[C@@H](CO)NCCN[C@@H](CC)CO	0.4913616938342727	Lombardo	logHL
c1(c(ncn1CC)C(NC)=O)C(NC)=O	-0.08092190762392612	Lombardo	logHL
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C	0.9867717342662449	Lombardo	logHL
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(OS(=O)(=O)O)C#C	0.9684829485539351	Lombardo	logHL
C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]1CC[C@@]2(O)C#C	0.9242792860618817	Lombardo	logHL
CCNCC(O)c1cccc(O)c1	0.3424226808222063	Lombardo	logHL
CCOC(=O)c1cncn1[C@H](C)c2ccccc2	0.5440680443502757	Lombardo	logHL
[C@@]12([C@H]([C@H]3[C@H](C(=C)C2)[C@@H]2C(=CC(=O)CC2)CC3)CC[C@]1(C#C)O)CC	1.3979400086720377	Lombardo	logHL
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26	0.7558748556724915	Lombardo	logHL
Cc1ccc(cn1)c2ncc(Cl)cc2c3ccc(cc3)S(=O)(=O)C	1.414973347970818	Lombardo	logHL
Cc1cc(C)c2N(C[C@@H]3CC[C@H](CC3)C(=O)O)CCC[C@H](N(Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)c5nnn(C)n5)c2c1	1.7155019452932838	Lombardo	logHL
O1C([C@@](c2cc3n(c(c2C1)=O)Cc1c2c4c(cc(c(c4CC[C@@H]2N)C)F)nc31)(CC)O)=O	0.8260748027008264	Lombardo	logHL
C(Nc1c(cc(NCc2ccc(F)cc2)cc1)N)(=O)OCC	0.9542425094393249	Lombardo	logHL
O=C([C@H](CSCCCC(N[C@@H](C1=O)CC2=CC=CC=C2)=O)NC([C@@H](NC([C@@](C)(NC([C@@H](N1)CC3=CC=CS3)=O)CC)=O)CC(N)=O)=O)N(C[C@H](O)C4)[C@@H]4C(N[C@@H](C(NCC(N)=O)=O)CCCNC(N)=N)=O	0.631443769013172	Lombardo	logHL
C1(c2cc(c(OC)cc2CN1CCC[N@@](CCc1cc(c(cc1)OC)OC)C)OC)=O	0.3096301674258988	Lombardo	logHL
NC(=N)Nc1nc(CSCCC(=N)NS(=O)(=O)N)cs1	0.4471580313422192	Lombardo	logHL
C(=O)(O)C1=C(S[C@H]2N1C(=O)[C@@H]2[C@@H](C)O)[C@H]1CCCO1	0.146128035678238	Lombardo	logHL
O=S(=O)(N1CCCNCC1)c2cccc3cnccc23	-0.3565473235138126	Lombardo	logHL
CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C	1.0	Lombardo	logHL
c12[C@@H](c3ccc(O)cc3)CNCCc1c(c(O)c(c2)O)Cl	0.0	Lombardo	logHL
C([C@@H](c1cc(Oc2ccccc2)ccc1)C)(=O)O	0.35024801833416286	Lombardo	logHL
CC(Cc1ccc(O)cc1)NCC(O)c2cc(O)cc(O)c2	-0.060480747381381476	Lombardo	logHL
O=C1NCC2(CCN(CCc3ccccc3)CC2)O1	1.146128035678238	Lombardo	logHL
CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c3ccccc3	0.47712125471966244	Lombardo	logHL
CCCCc1nc(c(c(=O)n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)CC(=S)N(C)C)C	0.7403626894942439	Lombardo	logHL
c1c2c(c(c(c1F)N3C[C@H]4[C@H](C3)OCCN4)C#N)n(cc(c2=O)C(=O)O)C5CC5	1.1277525158329733	Lombardo	logHL
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	0.7781512503836436	Lombardo	logHL
c1(ccc(cc1)CCCCCCCC)CCC(CO)(N)CO	2.1583624920952498	Lombardo	logHL
CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl	0.7160033436347992	Lombardo	logHL
FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2	1.0791812460476249	Lombardo	logHL
CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(=O)O	0.9344984512435677	Lombardo	logHL
n1(nnnc1SCC1=C(N2[C@H](OC1)[C@@](C2=O)(OC)NC(=O)CSC(F)F)C(O)=O)CCO	-0.2218487496163564	Lombardo	logHL
Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(F)cccc4Cl	0.146128035678238	Lombardo	logHL
c1c(cc(c(C(Cn2ncnc2)(O)Cn2cncn2)c1)F)F	1.4771212547196624	Lombardo	logHL
NC1=C(F)C=NC(=O)N1	0.6232492903979004	Lombardo	logHL
Nc1nc(F)nc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O	1.0413926851582251	Lombardo	logHL
CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23	-0.10790539730951958	Lombardo	logHL
O1[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@H]4[C@H](C[C@@]3([C@]2(C(CO)=O)OC1(C)C)C)O	0.22530928172586284	Lombardo	logHL
CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)N(=O)=O	1.3979400086720377	Lombardo	logHL
[C@H]12[C@H]3[C@@]([C@H]([C@@H](C3)C)C(=O)CO)(C[C@@H]([C@@H]1[C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)O)C	0.11394335230683679	Lombardo	logHL
Oc1ccc2c(Oc3cc(O)ccc3C24OC(=O)c5ccccc45)c1	0.2041199826559248	Lombardo	logHL
c1cn(c(=O)nc1N)[C@H]2[C@H](C[C@H](O2)CO)F	0.25527250510330607	Lombardo	logHL
FC1=CNC(=O)NC1=O	-0.9208187539523752	Lombardo	logHL
c1ccc2c(c1)/C(=C/CCN3CCN(CC3)CCO)/c4cc(ccc4S2)C(F)(F)F	1.534026106056135	Lombardo	logHL
[H]OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1	1.089905111439398	Lombardo	logHL
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N	0.9294189257142927	Lombardo	logHL
C[C@@H]1C[C@H]2C3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)c5ccco5)C)O)F)C)F	1.0253058652647702	Lombardo	logHL
CCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)SCF	0.7781512503836436	Lombardo	logHL
CC(C)n1c(\C=C\[C@H](O)C[C@H](O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13	-0.1549019599857432	Lombardo	logHL
c1(\C(CCCCOC)=N\OCCN)ccc(C(F)(F)F)cc1	1.0969100130080565	Lombardo	logHL
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(=O)nc([nH]3)N	0.414973347970818	Lombardo	logHL
NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C=O)N1	0.11394335230683679	Lombardo	logHL
c1(cn[nH]c1)C	0.6454222693490919	Lombardo	logHL
"S(=O)(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](NS(=O)(=O)O)[C@H](O1)OC)O)O[C@H]1[C@H](OS(=O)(=O)O)[C@H]([C@@H]([C@H](C(=O)O)O1)O[C@@H]1[C@H](NS(=O)(=O)O)[C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O)O)NS(=O)(=O)O)C(=O)O)OS(=O)(=O)O)O
"	1.2855573090077739	Lombardo	logHL
[nH]1cnc2c([nH]cc2[C@@H]2N[C@@H]([C@H]([C@H]2O)O)CO)c1=O	1.0644579892269184	Lombardo	logHL
n1([nH]c(nc1=O)C[N@@]1[C@H]([C@H](OCC1)O[C@H](C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccc(cc1)F)P(=O)(O)O	0.3424226808222063	Lombardo	logHL
OC(=O)P(=O)(O)O	0.6720978579357175	Lombardo	logHL
OP(=O)(O)OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F	0.3222192947339193	Lombardo	logHL
C[C@@H]1O[C@@H]1P(=O)(O)O	0.2787536009528289	Lombardo	logHL
OC(=O)[C@@H]1C[C@H](CN1C(=O)CP(=O)(O)CCCCc2ccccc2)C3CCCCC3	0.9731278535996987	Lombardo	logHL
C1(c2ccccc2)(c2ccccc2)C(=O)N(C(=O)N1)COP(=O)(O)O	-0.7958800173440752	Lombardo	logHL
C[C@@](O)(\C=C\[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)\C=C/C=C\C=C\CO)OP(=O)(O)O	0.17609125905568124	Lombardo	logHL
P(=O)(OCC)(OCC)C(NC(=O)N(CCCl)N=O)C	-0.42021640338318983	Lombardo	logHL
CN[C@@H]1CCc2[nH]c3ccc(cc3c2C1)C(=O)N	1.380211241711606	Lombardo	logHL
[H]Oc1ccc2c(C[C@H](CCCCCCCCCS(CCCC(C(F)(F)F)(F)F)=O)C3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2O[H])c1	1.2041199826559248	Lombardo	logHL
NS(=O)(=O)c1cc(C(=O)O)c(NCc2occc2)cc1Cl	0.3979400086720376	Lombardo	logHL
C(=O)([O-])C(=C1\[C@@H](OC(=O)C)C[C@@]2([C@@]3(CC[C@H]4[C@@H]([C@@H](CC[C@@]4(C)[C@@H]3[C@H](O)C[C@@H]12)O)C)C)C)\CC\C=C(\C)C	0.9912260756924949	Lombardo	logHL
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)NC(=O)N4CCN(C4=O)/N=C/c5ccco5)C(=O)O)C	0.11394335230683679	Lombardo	logHL
NCC1(CC(=O)O)CCCCC1	0.724275869600789	Lombardo	logHL
[N]1(CC(=O)[O-])([Gd+3]2[N@@](CC1)(CC[N@@]2([C@@H](C([O-])=O)COCc1ccccc1)CC(=O)[O-])CC([O-])=O)CC(=O)[O-]	0.2576785748691845	Lombardo	logHL
[Gd+3]1234567OC([C@@H](CO)[N]81CC[N]4(CC[N]3(CC[N]2(CC8)CC(=O)[O-]6)CC(=O)[O-]5)CC(=O)[O-]7)CO	0.11394335230683679	Lombardo	logHL
CNC1=O[Gd+3]234567N(CCN2(C1)CC(=O)[O-]3)(CCN4(CC(=O5)NC)CC(=O)[O-]6)CC(=O)[O-]7	0.1643528557844371	Lombardo	logHL
C(C([N+]([Gd+++]([N+]1(C2)C3)([N+](C2)(C2)C4)([O-]5)([O-]6)([O-]C3=O)([O-]C4=O)[O-]C2=O)(CC6=O)CC5=O)C1)C(=CC=C1OCC)C=C1	1.212187604403958	Lombardo	logHL
O=C1C[N]23CC[N]45CC(=O)[O-][Gd+3]2424([O-]1)([O-]C(=O)C5)[O-]C(=O)C[N]2(CC3)CC(=O)[O-]4	0.2041199826559248	Lombardo	logHL
[N]123CC[N]45CC[N]67CC[N]8(CC1)CC(=O)[O-][Gd+3]3578([OH]C(C2)C)([O-]C(=O)C4)[O-]C(=O)C6	0.2041199826559248	Lombardo	logHL
COCCNC1=O[Gd+3]234567O=C(CN2(CCN3(CCN4(CC(=O)[O-]5)C1)CC(=O)[O-]6)CC(=O)[O-]7)NCCOC	0.2304489213782739	Lombardo	logHL
C(C([N+]([Gd+++]([N+]1(C2)C3)([N+](C2)(C2)C4)([O-]5)([O-]6)([O-]C3=O)([O-]C4=O)[O-]C2=O)(CC6=O)CC5=O)C1)C(=CC=C1OCC)C=C1	-0.022276394711152253	Lombardo	logHL
CCCNc1nc(NCCC)nc(n1)N(C)OC	0.7489628612561614	Lombardo	logHL
COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24	0.724275869600789	Lombardo	logHL
CC[N+](CC)(CC)CCOc1cccc(c1OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC	0.4014005407815441	Lombardo	logHL
c1([C@@](CCC[N@@](CCc2cc(c(OC)cc2)OC)C)(C(C)C)C#N)cc(c(OC)c(c1)OC)OC	0.25527250510330607	Lombardo	logHL
C1(=O)[C@@]2(C\C=C(\C)C(=O)O)[C@@]34Oc5c(c6c(c(c5C(C3=C[C@@H]1C[C@@H]4C(O2)(C)C)=O)O)C=C[C@](O6)(CC\C=C(\C)C)C)C\C=C(\C)C	1.1643528557844371	Lombardo	logHL
NC1=Nc2c(ncn2COC(CO)CO)C(=O)N1	0.568201724066995	Lombardo	logHL
O([C@@H]1[C@@H]([C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](\C=C\CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]2O)O)CO)O[C@@H]1CO)O)OC[C@@H]([C@@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(O)=O)O)O)NC(C)=O)O)O)[C@H]1[C@@H]([C@H]([C@@H](O)[C@H](O1)CO)O[C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO)NC(C)=O	1.8887409606828927	Lombardo	logHL
"N([C@@H](C(=O)N[C@H](C(N[C@H](C(N[C@@H](C(N[C@@H](C(=O)N[C@@H](C(N[C@H](C(N[C@H](C(=O)N1[C@H](C(N[C@@H](C(N)=O)C)=O)CCC1)CCCC\N=C(\NCC)NCC)=O)CC(C)C)=O)CCCC\N=C(/NCC)NCC)Cc1ccc(cc1)O)=O)CO)=O)Cc1cccnc1)=O)Cc1ccc(cc1)Cl)Cc1ccc2c(c1)cccc2)C(=O)C
"	0.9585638832219674	Lombardo	logHL
[H]N1Cc2cc(ccc2[C@H]1C)c1ccc2C(C(=CN(C3CC3)c2c1OC(F)F)C(=O)O[H])=O		Lombardo	logHL
COc1c(N2CCNC(C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O	1.0	Lombardo	logHL
[H]N(C(C=Cc1c2c(cc(cc2n([H])c1C(=O)O[H])[Cl])[Cl])=O)c1ccccc1		Lombardo	logHL
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4	1.5314789170422551	Lombardo	logHL
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F	0.0	Lombardo	logHL
CO/N=C/1\CN(CC1CN)c2c(cc3c(=O)c(cn(c3n2)C4CC4)C(=O)O)F	0.919078092376074	Lombardo	logHL
C[C@@H]([C@@](O)(Cn1cncn1)c2ccc(F)cc2F)S(=O)(=O)C	1.6901960800285136	Lombardo	logHL
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@@H](CC[C@H]3N)[C@@H](C)N)[C@@H]2O)OC[C@]1(C)O	0.6720978579357175	Lombardo	logHL
CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C	1.0	Lombardo	logHL
c1(c[nH]c2c1cccc2)C[C@@H](C(N[C@@H](C(N[C@H](C(=O)N)CCCCN)=O)Cc1ccccc1)=O)NC([C@@H](NC([C@H](NC([C@H](Cc1[nH]cnc1)N)=O)Cc1c[nH]c2c1cccc2)=O)C)=O	0.39093510710337914	Lombardo	logHL
C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)OC4(C(=O)O5)[C@@]12O	0.5797835966168101	Lombardo	logHL
C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@H]5C[C@@H](C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)OC4(C(=O)O5)[C@@]12O	0.7160033436347992	Lombardo	logHL
C[C@@]12[C@@H]([C@]3(C)[C@@H](CC2)C(C)(C)[C@H](CC3)O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@@H](O)[C@@H]([C@H](O2)CO)O)C[C@H]([C@H]2[C@@]1(C)CC[C@@H]2[C@@](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(CCC=C(C)C)C)O	1.2671717284030137	Lombardo	logHL
C(C)c1c2c(nn1CCOC)c(=O)nc([nH]2)c1c(OCC)ncc(c1)S(=O)(=O)N1CCN(CC1)CC	0.6020599913279624	Lombardo	logHL
Cc1ccc(cc1)S(=O)(=O)NC(=O)N[C@H]2[C@H]3CC[C@@]([C@H]2O)(C3(C)C)C	0.9637878273455552	Lombardo	logHL
C1[C@@H]2[C@@H](CN1NC(NS(c1ccc(C)cc1)(=O)=O)=O)CCC2	1.2148438480476977	Lombardo	logHL
CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@@H]3CC[C@@H](C)CC3)C1=O	1.0	Lombardo	logHL
Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3	0.5185139398778874	Lombardo	logHL
c1(cc(C[C@H](NC(=O)CC[C@@H](C(O)=O)N)C(O)=O)ccc1O)O	-0.3010299956639812	Lombardo	logHL
P(O[C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)O)(=O)(NCCCl)NCCCl	0.37474834601010387	Lombardo	logHL
COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3	0.3424226808222063	Lombardo	logHL
C([C@@H](CO)O)O[N+](=O)[O-]	0.3979400086720376	Lombardo	logHL
C(C1CCCC1)(c1ccccc1)(C(=O)OC1C[N+](CC1)(C)C)O.[Br-]	-0.18708664335714442	Lombardo	logHL
C1([C@H]2[C@@]([C@@]3(C([C@H]4[C@@](CC[C@@](C4)(C(O)=O)C)(C)CC3)=C1)C)(CC[C@@H]1[C@@]2(CC[C@@H](C1(C)C)O[C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)C(O)=O)[C@H]([C@H](O)[C@H](O1)C(O)=O)O)C)C)=O	0.9459607035775686	Lombardo	logHL
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=N)OC)O)(C(=O)CO)O)N)O	1.1398790864012365	Lombardo	logHL
CN1[C@@H]2CCC[C@H]1C[C@H](C2)NC(=O)c3nn(C)c4ccccc34	0.7160033436347992	Lombardo	logHL
c1(c(c2c(c(F)c(cc2n(c1)C1CC1)N1C[C@@H](C)NCC1)C)=O)C(=O)O	0.9637878273455552	Lombardo	logHL
N1(C(COCC1)CN(C1)C(=C(C(=NC2C)NNC(C(CC3CCCC3)CN(C=O)O)=O)F)N=2)C1	0.6232492903979004	Lombardo	logHL
c1cc(=O)n2c3c1ncc(=O)n3[C@@H](C2)CN4CCC(CC4)NCc5cc6c(cn5)OCCC6	1.100370545117563	Lombardo	logHL
COc1cccc2c1c(NS(=O)(=O)c3ccc(Cl)s3)nn2Cc4cccc(CNC(=O)C(C)(C)O)c4	1.130333768495006	Lombardo	logHL
B1(c2c(cccc2OCCCO)[C@H](O1)CN)O	1.0644579892269184	Lombardo	logHL
c1cc(nc(c1)C(=O)O)Cc2cc(ccc2OCc3ccc(cc3F)Cl)Cl	0.9111576087399766	Lombardo	logHL
NC(C1=C(C=C(N(C2=C3)C=NC2=CC=C3CN4CCN(C)CC4)S1)O[C@H](C)C5=CC=CC=C5C(F)(F)F)=O	1.0128372247051722	Lombardo	logHL
NC(=N)NC(=O)Cc1c(Cl)cccc1Cl	1.1760912590556813	Lombardo	logHL
N([C@H](C(O)=O)CS)C(N)=N	0.12710479836480765	Lombardo	logHL
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3	1.5440680443502757	Lombardo	logHL
CC(CCCC(C)(C)O)N	0.3979400086720376	Lombardo	logHL
"CC(=O)Oc1ccc2c3c1O[C@@H]4[C@]35CC[N@@]([C@H](C2)[C@@H]5C=C[C@@H]4OC(=O)C)C
"	-1.207608310501746	Lombardo	logHL
CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O	0.6901960800285137	Lombardo	logHL
[C@@]123[C@@H]([C@@H](C(=C1)OC)OC(=O)[C@](CC(=O)OC)(O)CCCC(O)(C)C)c1c(cc4c(c1)OCO4)CCN2CCC3	0.9912260756924949	Lombardo	logHL
N\N=C\1/NN=Cc2ccccc12	0.0	Lombardo	logHL
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23	0.2041199826559248	Lombardo	logHL
NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F	0.7160033436347992	Lombardo	logHL
CN1CC[C@@]23[C@H]4CCC(=O)[C@@H]2Oc5c(O)ccc(C[C@@H]14)c35	0.36172783601759284	Lombardo	logHL
CC[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccc(cc5c4)O)O	0.22271647114758325	Lombardo	logHL
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12	2.929418925714293	Lombardo	logHL
CN1[C@@H](C[C@@H](O)C1=O)c2cccnc2	0.7708520116421442	Lombardo	logHL
CC[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34	0.8260748027008264	Lombardo	logHL
CN(C)CCCN1c2ccccc2CCc3cc(O)ccc13	1.0	Lombardo	logHL
c1cc2n3c(cnc3CO)CN=C(c3ccccc3F)c2cc1Cl	0.04139268515822508	Lombardo	logHL
O1[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O[C@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H]1[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)CO)CO)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO.[*]CCO	0.2041199826559248	Lombardo	logHL
C1(C(=C([C@@](C(=C1C(\C=C\c1ccc(cc1)O)=O)O)(O)[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)O)[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)=O	0.4623979978989561	Lombardo	logHL
CN[C@@H]1C[C@H]2OC(C)([C@@H]1OC)n3c4ccccc4c5c6[C@@H](O)NC(=O)c6c7c8ccccc8n2c7c35	2.8976270912904414	Lombardo	logHL
NC(=O)NO	0.5314789170422551	Lombardo	logHL
Cc1cc(O)c2C(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6C(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c56	1.6232492903979006	Lombardo	logHL
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	1.146128035678238	Lombardo	logHL
C=CC(=O)N1CCCC(C1)[n@]2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N	0.6989700043360189	Lombardo	logHL
CC(C)Cc1ccc(cc1)C(C)C(=O)O	0.2041199826559248	Lombardo	logHL
CCCCCCCN(CC)CCCC(O)c1ccc(NS(=O)(=O)C)cc1	0.8450980400142568	Lombardo	logHL
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C	1.2041199826559248	Lombardo	logHL
C1CN=C(N1)C2COc3ccccc3O2	0.6232492903979004	Lombardo	logHL
C1CC[C@@H]([C@@H](C1)C(=O)N(C)CC(=O)NO)C(O)=O	0.414973347970818	Lombardo	logHL
c1(\C=C\C(NCCO)=O)ccccc1	0.13033376849500614	Lombardo	logHL
c12c(ccc(c1)Cl)[nH]c(c2P(=O)(c1cc(cc(c1)/C=C/C#N)C)OC)C(=O)N	0.6434526764861874	Lombardo	logHL
c12c(ccc(c1F)Cl)[nH]c(c2P(=O)(c1cc(cc(c1)/C=C/C#N)C)OC)C(=O)N	0.8692317197309762	Lombardo	logHL
CC(C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3	0.6354837468149122	Lombardo	logHL
CCCCCNC(=O)c1coc(n1)[C@H]2[C@@H](Cc3ccccc3CCC(=O)O)[C@@H]4CC[C@H]2O4	1.3424226808222062	Lombardo	logHL
ClCCNP1(=O)OCCCN1CCCl	0.8195439355418687	Lombardo	logHL
Cc1c(ccnc1CS(=O)c2[nH]c3ccc(cc3n2)n4cccc4)OC	0.5550944485783191	Lombardo	logHL
CC#CCC(C)[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2C\C(=C/CCCC(=O)O)\C[C@H]12	-0.24412514432750865	Lombardo	logHL
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1	1.3424226808222062	Lombardo	logHL
[H]N([H])C(C(CCn1ccnc1C)(c1ccccc1)c1ccccc1)=O	0.505149978319906	Lombardo	logHL
C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N	-0.022276394711152253	Lombardo	logHL
CN(C)CCCN1c2ccccc2CCc3ccccc13	1.2041199826559248	Lombardo	logHL
CN(=O)(C)CCCN1c2ccccc2CCc3ccccc13	0.25527250510330607	Lombardo	logHL
C1CCCC(CC1)NC(P(=O)(O)O)P(=O)(O)O	0.2600713879850748	Lombardo	logHL
[C@@H](O)(c1ccc(c2c1ccc(=O)[nH]2)O)CNC1Cc2c(C1)cc(c(c2)CC)CC	1.9661417327390327	Lombardo	logHL
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45	0.0	Lombardo	logHL
c1(ccc(cc1)S(=O)(=O)N)S(=O)(=O)Nc1cccc2c(c[nH]c12)Cl	1.307496037913213	Lombardo	logHL
CC1(C)\C(=C\C=C\C=C\C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)\N(CCCCS(=O)(=O)O)c5ccc6ccccc6c15	-1.1870866433571443	Lombardo	logHL
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccc(Cl)cc3	0.146128035678238	Lombardo	logHL
N1(c2ccc(cc2)C(C(=O)O)C)C(=O)c2c(C1)cccc2	0.3242824552976926	Lombardo	logHL
O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c4ccccc4	0.6334684555795865	Lombardo	logHL
C(=O)(N)c1cc(N)ccc1	0.6989700043360189	Lombardo	logHL
C1[C@@H](C(=O)NCCCNC(N)=N)N(CCC1)C(=O)[C@H](NCC(=O)O)CC1CCCCC1	0.0	Lombardo	logHL
CN(C)CCCNc1ncc(C)c2[nH]c3ccc4cc(O)ccc4c3c12	1.2787536009528289	Lombardo	logHL
c1(N(CC(CN(c2c(c(c(I)c(c2I)C(NC[C@@H](CO)O)=O)C(NC[C@@H](CO)O)=O)I)C(C)=O)O)C(C)=O)c(c(c(I)c(c1I)C(NC[C@@H](CO)O)=O)C(NC[C@@H](CO)O)=O)I	0.3222192947339193	Lombardo	logHL
[H]N([H])[C@H]1C[C@H](O[C@H]2C[C@@](Cc3c2c(c2C(c4c(cccc4OC)C(c2c3O[H])=O)=O)O[H])(C(CO[H])=O)O[H])O[C@@H](C)[C@H]1I	1.0128372247051722	Lombardo	logHL
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I	0.17609125905568124	Lombardo	logHL
[H]N(C[C@@H](CO[H])O[H])C(c1c(c(C(N([H])C[C@@H](CO[H])O[H])=O)c(c(c1I)N(C)C(CO[H])=O)I)I)=O	0.36172783601759284	Lombardo	logHL
C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I	0.3222192947339193	Lombardo	logHL
c1(c(c(c(I)c(c1I)C(NC[C@@H](CO)O)=O)C(NC[C@@H](CO)O)=O)I)N(C[C@@H](COC)O)C(C)=O	0.3096301674258988	Lombardo	logHL
COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I	0.414973347970818	Lombardo	logHL
CNC(=O)c1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I	0.11394335230683679	Lombardo	logHL
c1(c(c(c(I)c(c1I)C(N[C@@H]([C@@H](CO)O)CO)=O)C(N[C@@H]([C@@H](CO)O)CO)=O)I)N(C(CC(N(c1c(c(c(I)c(c1I)C(N[C@@H]([C@@H](CO)O)CO)=O)C(N[C@@H]([C@@H](CO)O)CO)=O)I)C)=O)=O)C	0.3074960379132129	Lombardo	logHL
[H]OC[C@@H](C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)C(C)C)c1ccccc1	0.21484384804769785	Lombardo	logHL
CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5	1.146128035678238	Lombardo	logHL
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)[C@@](O)(CC)C(=O)OC4	0.9542425094393249	Lombardo	logHL
CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	-0.5228787452803376	Lombardo	logHL
[H]O[C@](Cn1cncn1)(c1cc(ccc1F)F)[C@@H](C)c1nc(cs1)c1ccc(C#N)cc1	1.9390197764486665	Lombardo	logHL
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CN)OC[C@]1(C)O	1.380211241711606	Lombardo	logHL
[H]OC([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O[H])O[C@@H]1O[C@@H]1CC[C@@]2(C)C3C(C=C4[C@H]5C[C@@](C)(CC[C@@]5(C)CC[C@]4(C)[C@@]3(C)CC[C@@H]2C1(C)C)C(=O)O[H])=O)O[H])O[H])O[H])O[H])O[H])=O	1.3636119798921444	Lombardo	logHL
[H]n1c2ccncc2nc1c1ccc(cc1OC)S(C)=O	0.07918124604762482	Lombardo	logHL
NNC(=O)c1ccncc1	0.0	Lombardo	logHL
CC(C)NCC(O)c1ccc(O)c(O)c1	-0.38721614328026455	Lombardo	logHL
O=N(=O)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)ON(=O)=O	0.2304489213782739	Lombardo	logHL
O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)ON(=O)=O	0.2787536009528289	Lombardo	logHL
O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)ON(=O)=O	0.6127838567197355	Lombardo	logHL
CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3cc(C)on3	1.5185139398778875	Lombardo	logHL
COC(=O)C1=C(C)NC(=C(C1c2cccc3nonc23)C(=O)OC(C)C)C	0.5185139398778874	Lombardo	logHL
CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OCC5COC(Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4	1.3979400086720377	Lombardo	logHL
N1(C(Cc2c(CC1)cc(c(c2)OC)OC)=O)CCC[N@@](C)C[C@@H]1c2cc(c(cc2C1)OC)OC		Lombardo	logHL
COc1ccc(CN(CCC(=O)O)C(=O)CNC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)cc1OC	0.2041199826559248	Lombardo	logHL
C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C	1.2304489213782739	Lombardo	logHL
CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O	1.9867717342662448	Lombardo	logHL
"N1(C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(=O)CCCC(C)C)C(C)C)=O)[C@H](O)C)=O)C(C)C)=O)C(C)C)=O)[C@@H](C(N[C@H](C(N[C@@H](C(N[C@@H]2C(N[C@@H](C(N[C@H](C(N[C@@H](Cc3ccccc3)C(N\C(C(N[C@H](C(O[C@@H]2C)=O)C(C)C)=O)=C/C)=O)=O)C(C)C)=O)[C@H](CC)C)=O)=O)[C@H](CC)C)=O)CCCN)=O)CCC1
"	-0.24412514432750865	Lombardo	logHL
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	0.3222192947339193	Lombardo	logHL
CNC1(CCCCC1=O)c2ccccc2Cl	0.4471580313422192	Lombardo	logHL
Fc1ccc(cc1)C(=O)C2CCN(CCN3C(=O)Nc4ccccc4C3=O)CC2	1.0791812460476249	Lombardo	logHL
CCC(=O)C1(CCN(C)CC1)c2cccc(O)c2	0.36172783601759284	Lombardo	logHL
CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2	0.3222192947339193	Lombardo	logHL
OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3	0.7075701760979364	Lombardo	logHL
c12c(cccc1cncc2)OCC(N[C@H](C(N[C@H]([C@@H](C(N1[C@@H](CSC1)C(NC(C)(C)C)=O)=O)O)Cc1ccccc1)=O)CSC)=O	-0.3565473235138126	Lombardo	logHL
CCCCCCCCC\C=C\C=C\C(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Nc2[nH]cnc3ncnc23)O[C@H]1[C@@H](O)CO	0.11394335230683679	Lombardo	logHL
c1c(c2c(cc1)C(=O)c1c(c(O)c3c(c1O)[C@@H](O)[C@@](O)(CC)C[C@@H]3O[C@@H]1C[C@@H]([C@@H]([C@@H](O1)C)O)N1CCOCC1)C2=O)O	1.0293837776852097	Lombardo	logHL
NCCCNc1ccc2c(CNCCO)nn3c4c(O)ccc(O)c4C(=O)c1c23	1.505149978319906	Lombardo	logHL
CCc1c(cc(c(c1CC(=O)N(CCOC)CCOC)C(=O)c2ccc(c(c2)OC)OCCN3CCOCC3)O)O	0.7737864449811935	Lombardo	logHL
c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N	0.7881683711411677	Lombardo	logHL
S(c1ccc(C(=O)CCC(=O)O)cc1)(=O)(=O)CCCOc1c(c(O)c(cc1)C(=O)C)CCC	-1.3979400086720375	Lombardo	logHL
[H]N(C(CC(C)(C)N([H])[H])=O)[C@@H]1CCc2ccccc2N(Cc2ccc(cc2)c2ccccc2c2nnnn2[H])C1=O	0.5797835966168101	Lombardo	logHL
c1cc(cc(c1)Cl)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N	0.414973347970818	Lombardo	logHL
CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N	0.6434526764861874	Lombardo	logHL
"C(=O)([C@@H](COC)NC(=O)C)NCc1ccccc1
"	1.089905111439398	Lombardo	logHL
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccccc5C4=O)O)(C(=O)C)O)N6CC6)OS(=O)(=O)C	0.865103974641128	Lombardo	logHL
NC(=N)c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N3CCC(CC3)OCC(=O)O	0.3222192947339193	Lombardo	logHL
NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2	0.9590413923210935	Lombardo	logHL
c1ccc(cc1)C(Cc2ccccn2)N	1.0170333392987803	Lombardo	logHL
COC(c1cnc2C(=C3CCN(CC3)CCc3ccc(cc3)OCc3ccc4ccccc4n3)c3ccccc3CCn12)=O	1.0253058652647702	Lombardo	logHL
c1(c2c(cccc2)[nH]c1)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC([C@@H](CSSC[C@@H](NC([C@@H](NC([C@@H](NC1=O)CCCCN)=O)C(C)C)=O)C(N[C@@H]([C@@H](C)O)C(=O)N)=O)NC(=O)[C@@H](N)Cc1ccc2c(c1)cccc2)=O	0.012837224705172217	Lombardo	logHL
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c2nc3ccccc3[nH]2	0.0	Lombardo	logHL
CS(=O)(=O)[N@@](N(S(=O)(=O)C)C(=O)NC)CCCl	-0.3098039199714863	Lombardo	logHL
CS(=O)(=O)c1cc(cc2c1n(c3c2CC[C@@H]3CC(=O)O)Cc4ccc(cc4)Cl)F	1.0718820073061255	Lombardo	logHL
O=C1[C@@]23[C@@H]([C@@]4(OC(=O)C)[C@@H](C[C@@H]2C3)OC4)[C@H](OC(=O)c2ccccc2)[C@]2(C(C(=C(C)[C@H](C2)OC(=O)[C@@H]([C@@H](NC(=O)OC(C)(C)C)c2ccccc2)O)C1OC(=O)C)(C)C)O	1.530199698203082	Lombardo	logHL
C([C@@H]1[C@H]([C@H](O)C[C@@H]1O)CC[C@H](CCc1ccccc1)O)\C=C\CCCC(OC(C)C)=O	-0.5528419686577808	Lombardo	logHL
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CS[C@@H]4CC[C@@H](N)C[C@H]4O	0.8061799739838872	Lombardo	logHL
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)[C@@H](CCNC)O)C(=O)O)[C@@H](C)O	0.17026171539495738	Lombardo	logHL
c1ccc2c(c1)c(ccc2n3c(nnc3Br)SCC(=O)O)C4CC4	0.6989700043360189	Lombardo	logHL
N#Cc1ccc(cc1)C(c2ccc(cc2)C#N)n3cncn3	1.6532125137753437	Lombardo	logHL
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc5c[nH]cn5)NC(=O)[C@@H]6CCC(=O)N6	0.4623979978989561	Lombardo	logHL
N1([C@H](C(=O)N)CC)C(=O)CCC1	0.9153998352122699	Lombardo	logHL
C(Nc1c(cccc1C)C)([C@H]1[N@@](CCCC)CCCC1)=O	-0.10237290870955855	Lombardo	logHL
[H]OC([C@@]1(CCN(C[C@H]1C)C1CCC(CC1)(C#N)c1ccc(cc1)F)c1ccccc1)=O	1.5185139398778875	Lombardo	logHL
N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O	0.11394335230683679	Lombardo	logHL
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O	0.9444826721501687	Lombardo	logHL
C(=O)([C@@H](NC(=O)c1ccc(cc1)NC[C@@H]1N(c2c(=O)nc([nH]c2NC1)N)C=O)CCC(=O)O)O	0.04139268515822508	Lombardo	logHL
COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1	1.4771212547196624	Lombardo	logHL
CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C	0.9731278535996987	Lombardo	logHL
c1ccc2c(C3(CCC2c2ccccc32)C[C@H](CNC)O)c1	1.2741578492636798	Lombardo	logHL
c12[C@@]34[C@H]([C@@H](Cc1ccc(c2)O)[N@](C)CC3)CCCC4	1.130333768495006	Lombardo	logHL
C[C@@H]1CC(=O)NN=C1c2ccc(NN=C(C#N)C#N)cc2	0.04139268515822508	Lombardo	logHL
C([C@@H](N[C@H]1CCc2c(cccc2)N(CC(O)=O)C1=O)CCCCN)(O)=O		Lombardo	logHL
c12CC(c3c(N(c2cccc1)C(=O)N)cccc3)O	0.9912260756924949	Lombardo	logHL
CCN(CC)CC(=O)Nc1c(C)cccc1C	0.2041199826559248	Lombardo	logHL
CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1	2.110589710299249	Lombardo	logHL
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O	0.7481880270062004	Lombardo	logHL
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2	0.6532125137753437	Lombardo	logHL
C1CSS[C@@H]1CCCCC(=O)O	-0.6777807052660807	Lombardo	logHL
C1CSS[C@H]1CCCCC(=O)O	-0.6777807052660807	Lombardo	logHL
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccc(cc4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc6cnc[nH]6)N)C(=O)O	0.9084850188786497	Lombardo	logHL
"C[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)N
"	0.07918124604762482	Lombardo	logHL
NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O	1.6232492903979006	Lombardo	logHL
c12c3C=4[C@H]([N@@](C[C@H](C4)NC(N(CC)CC)=O)C)Cc1c[nH]c2ccc3	0.25527250510330607	Lombardo	logHL
N1[C@@H](C)CN(CC1)c1c(F)cc2c(c(cn(c2c1F)CC)C(O)=O)=O	0.9084850188786497	Lombardo	logHL
c1c(csc1COc2c3c(nc[nH]3)nc(n2)N)Br	0.4653828514484183	Lombardo	logHL
c1cccc2c1C(c1c2cccc1)(CCCCN1CCC(CC1)NC(c1c(cccc1)c1ccc(cc1)C(F)(F)F)=O)C(NCC(F)(F)F)=O	1.5987905067631152	Lombardo	logHL
OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O	1.2304489213782739	Lombardo	logHL
CC(C)N1CCC(CC1)N(C(=O)Cc2ccccc2)c3ccc(Cl)cc3	0.8129133566428556	Lombardo	logHL
CN1C(=O)C(O)N=C(c2ccccc2Cl)c3cc(Cl)ccc13	0.6901960800285137	Lombardo	logHL
CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4nnn[nH]4	0.25527250510330607	Lombardo	logHL
CC1=C(C=C(C=C1F)C(=O)NC1CC1)C1=CC=C(C=N1)C(=O)NCC(C)(C)C	0.8419848045901139	Lombardo	logHL
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12	0.146128035678238	Lombardo	logHL
CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1	0.7160033436347992	Lombardo	logHL
[H]O[C@@H](CN1CCC(CC1)N(C)c1nc2ccccc2s1)COc1ccc(c(c1)F)F	1.334453751150931	Lombardo	logHL
Cc1cc2c(c(c1OC)O)[C@@H]3[C@@H]4[C@H]5c6c(c7c(c(c6OC(=O)C)C)OCO7)[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)c9c(c1cc(ccc1[nH]9)OC)CCN8	1.7048366062114038	Lombardo	logHL
CC[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5cc6c(cc5c4CN7CCN(CC7)C)OCCO6)O	0.5490032620257879	Lombardo	logHL
C1(C2C3C(N(C(C=3C(N=C(N3C=CC4)C=4)=C3)=O)[H])=O)[C@@H](N(C=2)C2)[C@@H](C=C(C=1)F)CN(C2)C(=O)N(CCCC1)C1	0.43136376415898736	Lombardo	logHL
S1(=O)(=O)C[C@@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(NC(=O)[C@H](CCSC)N)C(=O)O	-0.07572071393811836	Lombardo	logHL
S1(=O)(=O)[C@@H]2[C@H]([C@](C1)(N)C(=O)O)[C@H]2C(=O)O	0.08990511143939793	Lombardo	logHL
O[C@@H]([C@@H]([C@@H](CO)O)O)[C@@H](CO)O	0.6720978579357175	Lombardo	logHL
CNCCCC12CCC(c3ccccc13)c4ccccc24	1.7075701760979363	Lombardo	logHL
[H]N(C(C1CCC(CC1)(F)F)=O)[C@H](CCN1[C@H]2CC[C@@H]1CC(C2)n1c(C)nnc1C(C)C)c1ccccc1	1.1072099696478683	Lombardo	logHL
COc1ccc(Cl)cc1[C@]2(F)C(=O)Nc3cc(ccc23)C(F)(F)F	1.568201724066995	Lombardo	logHL
CC(C)Oc1ccccc1N1CCN(CC1)Cc1cccc(c1)C(N1CCCCC1)=O	0.6627578316815741	Lombardo	logHL
C=C(C[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)CCC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)O	0.9138138523837167	Lombardo	logHL
Cc1c(ccc2c1OC[C@H]([C@H]2c3ccc(cc3)O)c4ccc(cc4)O)O	0.724275869600789	Lombardo	logHL
COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3	0.04139268515822508	Lombardo	logHL
C(Oc1ccccc1)(Oc1ccccc1)CN(C)C	0.6434526764861874	Lombardo	logHL
CC(CCc1ccc2OCOc2c1)NCC(O)c3ccc(O)c(c3)C(=O)N	1.0413926851582251	Lombardo	logHL
NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C3CCCCC3)cc1	0.2041199826559248	Lombardo	logHL
c12c([nH]cc1CCNC(C)=O)ccc(c2)OC	0.04139268515822508	Lombardo	logHL
CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ncc(C)s3	1.255272505103306	Lombardo	logHL
CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1	0.5910646070264992	Lombardo	logHL
N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O	0.0	Lombardo	logHL
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6ccccc6C(=O)c5c(O)c34)C(=O)CO)O[C@H]2C	1.3222192947339193	Lombardo	logHL
c12c3c([C@@]4(O[C@@H](O3)[C@@H](O)[C@@H]([C@@H]4O)N(C)C)C)cc(c1C(c1c(c3[C@@H](C[C@@](Cc3cc1C2=O)(C)O)OC)O)=O)O	1.1212314551496214	Lombardo	logHL
CCOC(=O)C1(CCN(C)CC1)c2ccccc2	0.8976270912904415	Lombardo	logHL
Cc1cc2c([nH]1)cccc2OCC(CNC(C)C)O	0.6637009253896482	Lombardo	logHL
CN1CCCCC1C(=O)Nc2c(C)cccc2C	0.3010299956639812	Lombardo	logHL
CCCC(C)(COC(=O)N)COC(=O)N	1.146128035678238	Lombardo	logHL
CCC1(CCCCN(C)C1)c2cccc(O)c2	0.2304489213782739	Lombardo	logHL
S=C1NC=Nc2[nH]cnc12	0.0	Lombardo	logHL
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C	0.0	Lombardo	logHL
C(S(=O)(=O)O)CS	-0.44369749923271273	Lombardo	logHL
Cc1c(c(c(cn1)CO)CO)O.C1CC(=O)N[C@@H]1C(=O)	-0.00877392430750515	Lombardo	logHL
CC(C)NCC(c1cc(cc(c1)O)O)O	0.8068580295188175	Lombardo	logHL
[H]N([H])c1c2cc(c(cc2nc(n1)N1CCN(CC1)C([C@H](C)OC)=O)OC)OC		Lombardo	logHL
c12c3[C@@H]4[C@H]([N@@](C[C@@H](C4)CNC(OCc4ccccc4)=O)C)Cc1cn(c2ccc3)C	-0.03151705144606486	Lombardo	logHL
CN(C)C(=N)NC(=N)N	0.2304489213782739	Lombardo	logHL
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2	1.4913616938342726	Lombardo	logHL
CN[C@@H](C)Cc1ccccc1	1.0791812460476249	Lombardo	logHL
COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O	-0.1938200260161128	Lombardo	logHL
CN1C=CNC1=S	0.38021124171160603	Lombardo	logHL
CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O	0.2041199826559248	Lombardo	logHL
CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	0.5910646070264992	Lombardo	logHL
COc1c2c(ccc(=O)o2)cc3c1occ3		Lombardo	logHL
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O	0.7708520116421442	Lombardo	logHL
c12c3C=4[C@H]([N@@](C[C@@H](C4)C(N[C@@H](CC)CO)=O)C)Cc1c[nH]c2ccc3	0.26717172840301384	Lombardo	logHL
C[N+]1(CC2CC2)CC[C@]34[C@H]5Oc6c(O)ccc(C[C@@H]1[C@]3(O)CCC5=O)c46	0.3979400086720376	Lombardo	logHL
C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13	-0.18708664335714442	Lombardo	logHL
COC(=O)C(C1CCCCN1)c2ccccc2	0.6812412373755872	Lombardo	logHL
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14	0.36172783601759284	Lombardo	logHL
CSCO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)C(=O)[C@]13C)C5(C)C)C	1.505149978319906	Lombardo	logHL
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	0.8573324964312685	Lombardo	logHL
COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@H]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5	0.7075701760979364	Lombardo	logHL
CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N	1.3010299956639813	Lombardo	logHL
CS(=O)(=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN4CCC(CC4)C(=O)N	0.6020599913279624	Lombardo	logHL
COCCc1ccc(OCC(O)CNC(C)C)cc1	0.5563025007672873	Lombardo	logHL
CN(C(=O)C)c1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I	0.11394335230683679	Lombardo	logHL
Cc1ncc(N(=O)=O)n1CCO	0.8512583487190752	Lombardo	logHL
CC(N)COc1c(C)cccc1C	0.9956351945975499	Lombardo	logHL
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)S(=O)(=O)C)c4ccccc4)C(=O)N2[C@H]1C(=O)O	0.07918124604762482	Lombardo	logHL
N12[C@@H](c3c(cccc3)Cc3c1cccc3)C[N@@](C)CC2	0.9822712330395684	Lombardo	logHL
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc4cc(F)ccc4[C@@H]1C(C)C	1.1139433523068367	Lombardo	logHL
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)CC(=O)O)C)CCC(=O)N)C(C)C)Cc3ccccc3)CC(=O)O)CO)NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)Cc5ccc(cc5)O)CC(=O)N)CC(=O)O)CCCCN)CCCNC(=N)N)CCCNC(=N)N	-0.6020599913279624	Lombardo	logHL
CCCCCOc1ccc(cc1)c2onc(c2)c3ccc(cc3)C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)C(NC4=O)[C@@H](C)O)[C@H](O)[C@@H](O)c7ccc(O)c(OS(=O)(=O)O)c7)[C@H](O)CC(=O)N	1.2041199826559248	Lombardo	logHL
c1cc(c(cc1Cl)Cl)COC(Cn2ccnc2)c3ccc(cc3Cl)Cl	1.295567099962479	Lombardo	logHL
C1C[C@@H](N)[C@H](O[C@@H]1CNC)O[C@@H]1[C@@H]([C@H]([C@@H](C[C@@H]1N)N)O[C@@H]1[C@@H]([C@H]([C@](CO1)(O)C)NC)O)O	0.3222192947339193	Lombardo	logHL
Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12	0.4913616938342727	Lombardo	logHL
c1(c(ccc(c1)OC)OC)[C@@H](CNC(CN)=O)O	-0.2218487496163564	Lombardo	logHL
OC[C@@H](O)[C@@H](O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](C)C(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(N)=O)[C@H](C=O)NC(C)=O	0.31175386105575426	Lombardo	logHL
C1=2[C@H]([C@H]3[C@]([C@@](C#CC)(O)CC3)(C)C[C@@H]1c1ccc(N(C)C)cc1)CCC=1C2CCC(C1)=O	1.2201080880400552	Lombardo	logHL
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	0.36172783601759284	Lombardo	logHL
C(CCN[N+](C)(C)C)([O-])=O	0.7923916894982539	Lombardo	logHL
C1[C@@H]([C@@]1(C(=O)N(CC)CC)c1ccccc1)CN	0.8115750058705934	Lombardo	logHL
CC1=C(C=C(C#N)C(=O)N1)c2ccncc2	-0.09691001300805639	Lombardo	logHL
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C	1.2304489213782739	Lombardo	logHL
c1(N2CCCCC2)cc(n(=O)c(n1)N)N	0.17609125905568124	Lombardo	logHL
Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])S[C@H]3C[C@@H](O[C@@H]3COP(=O)([O-])S[C@H]4C[C@@H](O[C@@H]4COP(=O)([O-])S[C@H]5C[C@@H](O[C@@H]5COP(=O)([O-])S[C@H]6C[C@@H](O[C@@H]6COP(=O)([O-])S[C@H]7C[C@@H](O[C@@H]7COP(=O)([O-])S[C@H]8C[C@@H](O[C@@H]8COP(=O)([O-])S[C@H]9C[C@@H](O[C@@H]9COP(=O)([O-])S[C@@H]1[C@H](O[C@H]([C@@H]1OCCOC)n1cc(c(nc1=O)N)C)COP(=O)([O-])S[C@@H]1[C@H](O[C@H]([C@@H]1OCCOC)n1cc(c(=O)[nH]c1=O)C)COP(=O)([O-])S[C@@H]1[C@H](O[C@H]([C@@H]1OCCOC)n1cc(c(nc1=O)N)C)COP(=O)([O-])S[C@@H]1[C@H](O[C@H]([C@@H]1OCCOC)n1cc(c(nc1=O)N)C)COP(=O)([O-])S[C@@H]1[C@H](O[C@H]([C@@H]1OCCOC)n1cnc2c1nc([nH]c2=O)N)CO)n1cnc2c1ncnc2N)n1cnc2c1nc([nH]c2=O)N)n1cc(c(=O)[nH]c1=O)C)n1cc(c(nc1=O)N)C)n1cc(c(=O)[nH]c1=O)C)n1cnc2c1nc([nH]c2=O)N)n1cc(c(nc1=O)N)C)SP(=O)([O-])OC[C@@H]1[C@H](C[C@@H](O1)n1cc(c(=O)[nH]c1=O)C)SP(=O)([O-])OC[C@@H]1[C@H](C[C@@H](O1)n1cc(c(nc1=O)N)C)SP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1nc([nH]c2=O)N)OCCOC)SP(=O)([O-])OC[C@H]1[C@@H]([C@@H]([C@H](O1)n1cc(c(nc1=O)N)C)OCCOC)SP(=O)([O-])OC[C@H]1[C@@H]([C@@H]([C@H](O1)n1cnc2c1ncnc2N)OCCOC)SP(=O)([O-])OC[C@H]1[C@@H]([C@@H]([C@H](O1)n1cc(c(nc1=O)N)C)OCCOC)SP(=O)([O-])OC[C@H]1[C@@H]([C@@H]([C@H](O1)n1cc(c(nc1=O)N)C)OCCOC)O	1.24551266781415	Lombardo	logHL
O=C(Cc1csc(N)n1)Nc3ccc(CCNC[C@H](O)c2ccccc2)cc3	1.6989700043360187	Lombardo	logHL
CN1CCN2C(C1)c3ccccc3Cc4cccnc24	1.1760912590556813	Lombardo	logHL
c12c3cccc1cc(cc2C(=O)N(C3=O)CCN(C)C)[N+](=O)[O-]	1.4578818967339924	Lombardo	logHL
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12	1.724275869600789	Lombardo	logHL
COc1cc2CC[N+](C)(CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc5cc(OC)c(OC)c(OC)c5)C(Cc6cc(OC)c(OC)c(OC)c6)c2cc1OC	-0.08092190762392612	Lombardo	logHL
n1(Cc2ccc(cc2)F)c(N2CCC(CC2)N(C)c2nccc([nH]2)=O)nc2c1cccc2	0.9822712330395684	Lombardo	logHL
Clc1ccc(cc1)C(=O)NCCN2CCOCC2	0.17609125905568124	Lombardo	logHL
C(c1ccccc1)C[C@H](N[C@H](C(N1Cc2c(C[C@H]1C(O)=O)cc(OC)c(c2)OC)=O)C)C(OCC)=O	0.11394335230683679	Lombardo	logHL
[n+]1(N2CCOCC2)cc([NH-]C(OCC)=O)on1	0.2041199826559248	Lombardo	logHL
C(c1ccco1)(=O)O[C@]1([C@@]2([C@H]([C@@H]3[C@]([C@@]4(C(=CC(=O)C=C4)CC3)C)(Cl)[C@H](C2)O)C[C@H]1C)C)C(CCl)=O	0.6434526764861874	Lombardo	logHL
CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC(=O)O)CC2)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3	0.6989700043360189	Lombardo	logHL
OC(CN1CCOCC1)Cn2c(cnc2C)[N+]([O-])=O	0.7923916894982539	Lombardo	logHL
CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35	0.3010299956639812	Lombardo	logHL
CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)c35	0.146128035678238	Lombardo	logHL
CO[C@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C	0.4623979978989561	Lombardo	logHL
COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(=O)O	0.9138138523837167	Lombardo	logHL
COc1nc(C)nc(Cl)c1NC2=NCCN2	0.3424226808222063	Lombardo	logHL
c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2	0.9867717342662449	Lombardo	logHL
CC(C)(C)NCC(O)COc1cccc2CC(O)C(O)Cc12	0.9637878273455552	Lombardo	logHL
c1cc(ccc1C(=O)Oc2ccc3cc(ccc3c2)C(=N)N)NC(=N)N	0.2648178230095365	Lombardo	logHL
c1(c2c(cccc2)[nH]c1)C[C@@H](NC([C@@H](Cc1c[nH]cn1)NC([C@@H]1CCC(N1)=O)=O)=O)C(N[C@@H](C(N[C@@H](Cc1ccc(O)cc1)C(N[C@@H](Cc1cc2c(cccc2)cc1)C(N[C@@H](C(N[C@@H](C(N1[C@@H](CCC1)C(NCC(N)=O)=O)=O)CCCNC(N)=N)=O)CC(C)C)=O)=O)=O)CO)=O	0.5440680443502757	Lombardo	logHL
CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O	-0.1549019599857432	Lombardo	logHL
c1ccc2ccccc2c1OC[C@@H](CN1CCN(CC1)c1c(cccc1)OC)O	0.5185139398778874	Lombardo	logHL
O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CCC6)c45	0.568201724066995	Lombardo	logHL
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)C(=C)CC[C@@]36O	0.9444826721501687	Lombardo	logHL
Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O	0.04139268515822508	Lombardo	logHL
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)C(=O)CC[C@@]36O	0.2787536009528289	Lombardo	logHL
CCN(CC)CCOC(=O)C(Cc1cccc2c1cccc2)CC3CCCO3	0.13033376849500614	Lombardo	logHL
C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O	1.220892249219519	Lombardo	logHL
NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C4CC4)C1	0.2787536009528289	Lombardo	logHL
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1	0.8195439355418687	Lombardo	logHL
CC(C)[C@@H]1CC[C@H](CC1)C(=O)N[C@H](Cc2ccccc2)C(=O)O	0.17609125905568124	Lombardo	logHL
C[C@H](c1c2ccccc2sc1CCN(C)C)c1ccccn1	0.9590413923210935	Lombardo	logHL
CN(C)CCC1Cc2cc(ccc2C=1Cc1cccnn1)F	0.9542425094393249	Lombardo	logHL
C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1cnccn1	1.0413926851582251	Lombardo	logHL
C[C@@H](c1cccnc1F)c1c2ccccc2sc1CCN(C)C	1.1760912590556813	Lombardo	logHL
O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]3CCc4cc(F)ccc4O3	1.0	Lombardo	logHL
O1[Pt](OC(=O)C1)(N)	0.3222192947339193	Lombardo	logHL
c12c(c3c(c(cc(o3)C(O)=O)=O)cc1c(cc(n2CC)C(O)=O)=O)CCC	-0.045757490560675115	Lombardo	logHL
CCC1=NN(CCCN2CCN(CC2)c3cccc(Cl)c3)C(=O)N1CCOc4ccccc4	0.07918124604762482	Lombardo	logHL
CN1CCOC(c2ccccc2)c3ccccc3C1	0.6989700043360189	Lombardo	logHL
COc1nc(N)nc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O	-0.3010299956639812	Lombardo	logHL
C(C(=C(N1C2CC2)C(=C2N(C[C@](C[C@]3([H])C)(N)[H])C3)OC)C=C2)(C(=C1)C(O)=O)=O	1.130333768495006	Lombardo	logHL
c1(cccc2c1C(c1c(O)c3c(c(c1C2=O)O)C[C@](C(CO)=O)(O)C[C@@H]3O[C@H]1C[C@@H]([C@@H]([C@@H](O1)C)O)[N@]1CCO[C@@H](C1)OC)=O)OC	1.6919651027673603	Lombardo	logHL
CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C	0.11394335230683679	Lombardo	logHL
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C=CC=C1)=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=CNC2)N=2)C(=O)O)C(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC2)N2C(=O)[C@@H](N)CO)C(C)C)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC1=O)=O)CO)=O)CO)=O)CO)=O)CO)=O	-0.5228787452803376	Lombardo	logHL
CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(=CC[C@H]2N)CN)[C@H](O)[C@H]1O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O	0.505149978319906	Lombardo	logHL
Cc1ccccc1c2cc(ncc2N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C	1.5350408132511606	Lombardo	logHL
Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12	1.724275869600789	Lombardo	logHL
C1CCN(C(c2cccnc2)=O)c2c1cccc2OC[C@@H](CNC(C)C)O	1.0934216851622351	Lombardo	logHL
COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OCCN(C)Cc3ccccc3)C	0.6127838567197355	Lombardo	logHL
c1(C(NCCO[N+](=O)[O-])=O)cccnc1	0.5563025007672873	Lombardo	logHL
CN1CCC[C@H]1c2cccnc2	0.3010299956639812	Lombardo	logHL
COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C	0.2787536009528289	Lombardo	logHL
n1(c(=O)n(c(=O)cc1NCC[N@@](CCCc1ccc(cc1)[N+](=O)[O-])CCO)C)C	0.18184358794477254	Lombardo	logHL
COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OC(C)C)C	0.11394335230683679	Lombardo	logHL
CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)N/C(=C\3/c4ccc(cc4NC3=O)C(=O)OC)/c5ccccc5	0.9777236052888477	Lombardo	logHL
COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OCC(C)C)C	1.0413926851582251	Lombardo	logHL
O=C1CN=C(c2ccccc2)c3cc(ccc3N1)N(=O)=O	1.414973347970818	Lombardo	logHL
CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OC)C	0.9138138523837167	Lombardo	logHL
O=C1CN(\N=C\c2oc(cc2)N(=O)=O)C(=O)N1	-0.01322826573375516	Lombardo	logHL
C(CO[N+](=O)[O-])(CO[N+](=O)[O-])O[N+](=O)[O-]	0.6532125137753437	Lombardo	logHL
CN\C(=C/N(=O)=O)\NCCSCc1csc(CN(C)C)n1	0.17609125905568124	Lombardo	logHL
COc1cc(cc(OC)c1O)C2C3C(COC3=O)C(OC4OC5COC(C)OC5C(O)C4N(C)C)c6cc7OCOc7cc26	1.146128035678238	Lombardo	logHL
C(\[C@@H]1[C@@H]([C@@H](Cl)C[C@@H]1O)C\C=C\CCCC(O)=O)=C\[C@@H](C(CCCC)(C)C)O	-0.09691001300805639	Lombardo	logHL
CN1CC(c2ccccc2)c3cccc(N)c3C1	0.8129133566428556	Lombardo	logHL
c12c(c(=O)c(cn1CC)C(=O)O)cc(c(c2)N1CCNCC1)F	0.6483600109809317	Lombardo	logHL
CCOC(=O)[C@@]1(CCC=C[C@H]1NC)c2ccccc2	0.6434526764861874	Lombardo	logHL
CNCCC=C1c2ccccc2CCc3ccccc13	1.4771212547196624	Lombardo	logHL
CN1CCc2cc3c(c(c2[C@@H]1[C@@H]4c5ccc(c(c5C(=O)O4)OC)OC)OC)OCO3	0.3283796034387377	Lombardo	logHL
CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(N)CC2=CC=CC=C2)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC2=CNC3=C2C=CC=C3)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1	0.2304489213782739	Lombardo	logHL
CC(C)(C[C@@H](C(=O)NC1(CC1)C#N)N[C@@H](c2ccc(cc2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F)F	2.03342375548695	Lombardo	logHL
CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O	0.9493900066449128	Lombardo	logHL
O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)CO)n1c(=O)[nH]c(=O)c(c1)F	0.6242820958356683	Lombardo	logHL
NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N2CCC(CC2)N3Cc4ccccc4NC3=O)C(=O)N5CCN(CC5)c6ccncc6	0.3979400086720376	Lombardo	logHL
[H]O[C@H]1[C@H](C)O[C@@H](C[C@@H]1OC)O[C@@H]1[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@@H]([C@@H](C)C([C@]2(C[C@H](C)[C@@H]([C@H]1C)O[C@@H]1[C@@H]([C@@H](C[C@H](C)O1)N(C)C)O[H])CO2)=O)O[H]	0.021189299069938092	Lombardo	logHL
COc1ccsc1CNCC[C@]2(CCOC3(C2)CCCC3)c4ccccn4	0.25527250510330607	Lombardo	logHL
c1(nc(c(n1Cc1ccc(cc1)c1c(cccc1)c1nnn[nH]1)C(=O)O)C(C)(C)O)CCC	1.0334237554869496	Lombardo	logHL
O=C(N1)COC2=C1C=C(O)C=C2[C@@H](O)CNC(C)(CC3=CC=C(OC)C=C3)C	1.3443922736851108	Lombardo	logHL
c1(c(cc(c(=O)[nH]1)C#N)c1ccc2n(c1)ccn2)C	0.05307844348341968	Lombardo	logHL
OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(=O)O	-0.045757490560675115	Lombardo	logHL
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(CNCC(C)(C)C)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C	1.1760912590556813	Lombardo	logHL
CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc2ccc(cc2)[C@@H]3CC[C@H](N3c4ccc(cc4)C(C)(C)C)c5ccc(cc5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC	1.4546924492394768	Lombardo	logHL
O=C([C@@H](N)CO)NC1=C(OC)C=CC(/C=C\C2=CC(OC)=C(OC)C(OC)=C2)=C1	-0.585026652029182	Lombardo	logHL
COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C	-0.23657200643706275	Lombardo	logHL
Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C	0.5314789170422551	Lombardo	logHL
O[C@H](/C=C/[C@@H]1N(CCSCCCC(O)=O)C(CC1)=O)CC2=CC=C(F)C=C2	-0.42021640338318983	Lombardo	logHL
[H]N(C(C)=O)c1ccc(cc1)C1[C@H](C)CC(N([H])N=1)=O	1.845098040014257	Lombardo	logHL
COc3cccc(c13)c(C(=O)N(CC2C)CCN2C)cn1CC4CCCCC4	0.6232492903979004	Lombardo	logHL
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]6C[C@](C)(N)[C@@H](O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@H](NC7=O)C(=O)O)c3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O[C@H]%11C[C@](C)(NCc%12ccc(cc%12)c%13ccc(Cl)cc%13)[C@@H](O)[C@H](C)O%11)c(Cl)c2	1.983175072037813	Lombardo	logHL
"n1(c(cnc1C)[N+](=O)[O-])C[C@@H](CCl)O
"	1.0791812460476249	Lombardo	logHL
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]5(C2(C)C)[C@H]([C@@H]1OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C	1.4785664955938433	Lombardo	logHL
CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(=O)C)C(=O)O	0.25527250510330607	Lombardo	logHL
[H]/N=C(/c1cccc(c1)C[C@H]([C@@H](C)NC(=O)c2ccc(cc2)c3cc[n+](cc3)[O-])C(=O)OC)\N	0.47712125471966244	Lombardo	logHL
Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O	-0.1549019599857432	Lombardo	logHL
C1CC[C@H]2[C@H](C1)N[Pt+2]3(N2)[O-]C(=O)C(=O)[O-]3	1.7702627381705933	Lombardo	logHL
OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O	0.8260748027008264	Lombardo	logHL
NC(=O)CN1CC(O)CC1=O	0.8750612633917001	Lombardo	logHL
c1(c(cccc1)OC[C@@H](CNC(C)C)O)OCC=C	0.037426497940623665	Lombardo	logHL
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2	0.8573324964312685	Lombardo	logHL
COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O	0.7403626894942439	Lombardo	logHL
C1C[C@@H]2[C@H]3CCC[N@+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)[O-]	0.22788670461367352	Lombardo	logHL
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O	1.0	Lombardo	logHL
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C	1.0413926851582251	Lombardo	logHL
O1[C@@H](O[C@@]23[C@@]4([C@@H]([C@@]5(C[C@@]2(C)O[C@@H]4O5)O)C3)COC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O	0.17318626841227402	Lombardo	logHL
Cc1c(c(=O)n2c(n1)C(CCC2)O)CCN3CCC(CC3)c4c5ccc(cc5on4)F	1.390935107103379	Lombardo	logHL
O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5	1.591064607026499	Lombardo	logHL
C(P(O)(O)=O)(P(O)(O)=O)(CCN)O	1.505149978319906	Lombardo	logHL
c1c(c(cc(c1Cl)N)OCC2CC2)C(=O)NC3CN4CCC3CC4	1.130333768495006	Lombardo	logHL
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(=O)C)[N+]5(C)CCCCC5)[C@@]2(C)C[C@@H]1[N+]6(C)CCCCC6	0.2787536009528289	Lombardo	logHL
C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S[C@H]3CCN(C3)C(=N)C	-0.017728766960431602	Lombardo	logHL
Cc1c(c2ccccc2[nH]1)CCNCc3ccc(cc3)/C=C/C(=O)NO	1.1172712956557642	Lombardo	logHL
COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC	0.2787536009528289	Lombardo	logHL
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	0.25527250510330607	Lombardo	logHL
C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC[C@]12C	0.724275869600789	Lombardo	logHL
Cc1cnc(cn1)C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)Oc5c6ccccc6c7ccccc7n5)C(=O)NS(=O)(=O)C8CC8	0.9400181550076633	Lombardo	logHL
Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3	1.1139433523068367	Lombardo	logHL
[C@H]12C[C@H](OC(=O)C[C@@H](C(C(=O)[C@H]([C@H]([C@H](CCC[C@]1(O2)C)C)O)C)(C)C)O)C(=C\c1nc(sc1)C)\C	1.965201701025912	Lombardo	logHL
Cc1ccc(cc1S(=O)(=O)N)Nc2nccc(n2)N(C)c3ccc4c(n(nc4c3)C)C		Lombardo	logHL
C1(CC1)(c1c(cc2c(=O)c(cn3[C@H](COc1c23)C)C(O)=O)F)N	0.3222192947339193	Lombardo	logHL
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3	1.0413926851582251	Lombardo	logHL
c12c(Cc3cccnc3)c[nH]c1c([nH]c(n2)N)=O	0.47712125471966244	Lombardo	logHL
[H]N(Cc1cccnc1)C1=C(C#N)C(N=C(C)N1[H])=O	-0.022276394711152253	Lombardo	logHL
c12c(c[nH]c1nc(N)[nH]c2=O)CCc1ccc(C(N[C@H](CCC(=O)O)C(=O)O)=O)cc1	0.26717172840301384	Lombardo	logHL
NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1	0.3222192947339193	Lombardo	logHL
c1(c(c(c(Cl)c(n1)OC)OC)Cl)C(Cl)(Cl)Cl	0.5797835966168101	Lombardo	logHL
c1(ccccc1)[C@@](O)(C1CCCC1)CO[C@@H]1CN2CCC1CC2	1.1967287226232868	Lombardo	logHL
CC(C)([C@H](C(=O)O)N)S	0.48287358360875376	Lombardo	logHL
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O	-0.1549019599857432	Lombardo	logHL
NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1	1.3979400086720377	Lombardo	logHL
CC1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C	0.3979400086720376	Lombardo	logHL
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O	1.3424226808222062	Lombardo	logHL
n1(c2c(nc1)[C@@H](CNC=N2)O)[C@@H]1O[C@H]([C@@H](C1)O)CO	0.724275869600789	Lombardo	logHL
CN1C(=O)N(CCCCC(=O)C)C(=O)c2c1ncn2C	0.07918124604762482	Lombardo	logHL
c1ccc(cc1)n2cc(cc(c2=O)c3ccccc3C#N)c4ccccn4	2.2624510897304293	Lombardo	logHL
C(C(F)(F)F)(C(F)(F)F)(F)F	-1.6989700043360187	Lombardo	logHL
CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)C(=O)O	1.462397997898956	Lombardo	logHL
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1	0.9731278535996987	Lombardo	logHL
c1ccc2c(c1)CC[C@@H]2Nc3c4ccn(c4ncn3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N	0.7497363155690611	Lombardo	logHL
CN(C)C1CCN(CC1)C(=O)c2ccc(cc2)NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6	1.5538830266438743	Lombardo	logHL
ON(CC1)C(C2=C1C(C=C3)=C(C=N2)N3CC4=C(OC)C=C(F)C=C4)=O	0.5797835966168101	Lombardo	logHL
CCOc1ccc(NC(=O)C)cc1	-0.036212172654444715	Lombardo	logHL
c12C(=NCC(=O)Nc1ccc(c2)Br)c1c(cccc1)Cl	1.1726029312098598	Lombardo	logHL
C1CCN(CC1)C2(CCCCC2)c3ccccc3	1.2041199826559248	Lombardo	logHL
CC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O	-0.040958607678906384	Lombardo	logHL
CCC1(C(=O)NC(=O)NC1=O)c2ccccc2	1.99563519459755	Lombardo	logHL
CCOC(=O)C1(CCN(CC1)CCC(c2ccccc2)O)c3ccccc3	0.5078558716958309	Lombardo	logHL
C1C(=Cc2c(O1)cc(cc2)O)c1ccc(cc1)O	-0.17392519729917355	Lombardo	logHL
CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O	-0.07572071393811836	Lombardo	logHL
c1([C@@H](c2ccccc2)CC)c(c2c(cccc2)oc1=O)O	2.100370545117563	Lombardo	logHL
N(c1cc(ccc1)O)(c1ccc(C)cc1)CC=1NCCN1	0.3979400086720376	Lombardo	logHL
c1ccc(cc1)C2(C(=O)NC(=O)N2)c3ccccc3	1.2253092817258628	Lombardo	logHL
c12c(C(C(C)=C(C1=O)C\C=C(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)=O)cccc2	0.8633228601204559	Lombardo	logHL
c12[C@@]3([C@@H](N(C)c1ccc(c2)OC(NC)=O)[N@@](C)CC3)C	0.0	Lombardo	logHL
o1c(=O)c(c(c2ccc(cc12)OCCCN1CCN(CC1)Cc1ccc(cc1)Cl)C)C	1.2833012287035497	Lombardo	logHL
C1[C@H](N(CS1)C([C@@H]1CCC(N1)=O)=O)C(O)=O	0.5797835966168101	Lombardo	logHL
Ic1cc(F)c(Nc2c(C(=O)NC[C@H](O)CO)ccnc2)cc1	0.6618126855372612	Lombardo	logHL
COc1ccc(cc1)c2nc3cc(ccc3[nH]2)C4=NNC(=O)CC4C	0.25527250510330607	Lombardo	logHL
C(=N\c1ccncc1)(\N[C@@H](C(C)(C)C)C)NC#N	0.3979400086720376	Lombardo	logHL
CC(C)NCC(O)COc1cccc2[nH]ccc12	0.3424226808222063	Lombardo	logHL
c1ccc([C@H]2Oc3cc(O)cc(c3C(C2)=O)O)cc1	-0.1549019599857432	Lombardo	logHL
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(=O)C)N5CC[N+](C)(C)CC5)[C@@]2(C)C[C@@H]1N6CC[N+](C)(C)CC6	0.2787536009528289	Lombardo	logHL
c12c(c(c(C(O)=O)cn1CC)=O)cnc(n2)N1CCNCC1	0.5670263661590603	Lombardo	logHL
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O	-0.017728766960431602	Lombardo	logHL
Oc1ccc(cc1)/C=C/C(=O)CCN(C)CCc2ccc3OCOc3c2	-1.0	Lombardo	logHL
N[C@@H]1[C@@H]([C@@H](O[C@H](O[C@@H]2c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C[C@@](C2)(O)C(CO)=O)C1)C)O[C@@H]1CCCCO1	1.0453229787866574	Lombardo	logHL
N1(c2c(NC(c3c1cccc3)=O)cccn2)C(CN1CCN(C)CC1)=O	1.0453229787866574	Lombardo	logHL
NS(=O)(=O)c1cc(cc(N2CCCC2)c1Oc3ccccc3)C(=O)O	0.11394335230683679	Lombardo	logHL
NC(=O)C1(CCN(CCC(C#N)(c2ccccc2)c3ccccc3)CC1)N4CCCCC4	0.9030899869919435	Lombardo	logHL
C[C@@H]1CCC[C@H](C)N1CCCC(O)(c2ccccc2)c3ccccn3	0.9242792860618817	Lombardo	logHL
c1(c([nH]c([nH]1)=O)CC)C(c1ccncc1)=O	0.12057393120584989	Lombardo	logHL
c12ccccc1c(c(c(n2)C1CC1)\C=C\[C@H](C[C@H](CC(=O)O)O)O)c1ccc(cc1)F	0.6627578316815741	Lombardo	logHL
c1nccc2C(c3c(C(c12)=O)c(ccc3NCCN)NCCN)=O	1.1271047983648077	Lombardo	logHL
c1(nc(cc2ccccc12)C(=O)N([C@@H](CC)C)C)c1c(cccc1)Cl	0.568201724066995	Lombardo	logHL
O([C@@H]([C@H](NC([C@H](CCN)O)=O)C1)[C@@H](O)[C@@H]([C@H]1N)O[C@@]1([C@H](N)CC=C(O1)CNCCO)[H])[C@]([C@H](O)[C@@H](NC)[C@@]1(C)O)(OC1)[H]	0.5314789170422551	Lombardo	logHL
c1(=C\c2c([nH]cn2)C(C)(C)C)\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O	0.7993405494535817	Lombardo	logHL
CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(=O)C)[C@@H](C)OC(=O)[C@H](Cc3ccc(OC)cc3)N(C)C(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C	1.2214142378423387	Lombardo	logHL
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5cc(cc(c5c4)S(=O)(=O)O)S(=O)(=O)O)n(C)c3)n(C)c2)cc1C(=O)Nc6cc(C(=O)Nc7ccc8cc(cc(c8c7)S(=O)(=O)O)S(=O)(=O)O)n(C)c6	2.863322860120456	Lombardo	logHL
CCC/N=C\1/N(C(=O)/C(=C/c2ccc(c(c2)Cl)OC[C@@H](CO)O)/S1)c3ccccc3C	1.5171958979499742	Lombardo	logHL
c1c(n2c(n([C@@H](CC)[C@@H](O)C)nc2)=O)ccc(N2CCN(c3ccc(OC[C@@H]4C[C@](OC4)(Cn4cncn4)c4c(cc(cc4)F)F)cc3)CC2)c1	1.0253058652647702	Lombardo	logHL
N(CCO[S](C)(=O)=O)(CC[Br])C(=C(C(NCCO[P](=O)(O)O)=O)C=C1N(=O)=O)C(N(=O)=O)=C1	-1.0	Lombardo	logHL
c1(ccc(NC(C)=O)cc1)OC[C@@H](CNC(C)C)O	1.0863598306747482	Lombardo	logHL
C#CC[C@H](Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	1.1760912590556813	Lombardo	logHL
C#CC[C@@H](Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	1.1760912590556813	Lombardo	logHL
c1([n+](cccc1)C)\C=N\O	0.146128035678238	Lombardo	logHL
c12c(C[C@H](CC2)NCCC)sc(n1)N	1.0934216851622351	Lombardo	logHL
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O	-0.2218487496163564	Lombardo	logHL
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12	-0.10790539730951958	Lombardo	logHL
COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4	0.3010299956639812	Lombardo	logHL
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	0.5314789170422551	Lombardo	logHL
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	0.4623979978989561	Lombardo	logHL
c1(ccc(O)cc1)OC[C@H](CNC(C)C)O	0.4548448600085102	Lombardo	logHL
COc1cccc(OCCCN)c1c2cc(Nc3cnc(cn3)C#N)n[nH]2	1.0982975364946976	Lombardo	logHL
C(=C1\[C@@H]([N+](CC)(CC)CC1)C)(\c1ccccc1)c1ccccc1	0.3283796034387377	Lombardo	logHL
CCCNC(C)C(=O)Nc1ccccc1C	0.25527250510330607	Lombardo	logHL
COc1cc(NC(C)CCCN)c2ncccc2c1	0.8512583487190752	Lombardo	logHL
CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O	0.7708520116421442	Lombardo	logHL
CCN(CC)CCNC(=O)c1ccc(N)cc1	0.4913616938342727	Lombardo	logHL
CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1	0.9542425094393249	Lombardo	logHL
OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3	1.0791812460476249	Lombardo	logHL
CN(C)CCCN1c2ccccc2Sc3ccccc13	0.8976270912904415	Lombardo	logHL
CC(CN1c2ccccc2Sc3ccccc13)N(C)C	1.146128035678238	Lombardo	logHL
CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2	0.3222192947339193	Lombardo	logHL
CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	0.10720996964786837	Lombardo	logHL
c1(ccccc1)C(C(=O)OC1CCN(CC1)C)(OCCC)c1ccccc1	1.1818435879447726	Lombardo	logHL
CC(C)c1cccc(C(C)C)c1O	0.505149978319906	Lombardo	logHL
CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2	1.255272505103306	Lombardo	logHL
CC(C)NCC(O)COc1cccc2ccccc12	0.5314789170422551	Lombardo	logHL
CCCC1=CC(=O)NC(=S)N1	0.11394335230683679	Lombardo	logHL
c12c(n(c(=O)nc1c1ccccc1)C(C)C)cc(C)cc2	0.10380372095595687	Lombardo	logHL
CC(Cn1cnc2c1c(=O)n(c(=O)n2C)C)O	0.8920946026904804	Lombardo	logHL
COCCCN1CCC(CC1)NC(=O)c2cc(c(c3c2OCC3)N)Cl	1.3521825181113625	Lombardo	logHL
Cc1cc(O)c2C(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6C(=O)c7c(O)cc(CO)c8c1c2c(c34)c(c56)c78	1.3010299956639813	Lombardo	logHL
N(Nc1nccnc1)=O	-0.42021640338318983	Lombardo	logHL
CN(C)C(=O)Oc1ccc[n+](C)c1	0.17609125905568124	Lombardo	logHL
CCc1nc(N)nc(N)c1c2ccc(Cl)cc2	2.146128035678238	Lombardo	logHL
OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3	-0.2218487496163564	Lombardo	logHL
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13	2.0791812460476247	Lombardo	logHL
C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O	0.36172783601759284	Lombardo	logHL
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1	0.8195439355418687	Lombardo	logHL
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1	1.0413926851582251	Lombardo	logHL
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]3CC(=O)[C@H](CS[C@@H]4CN5CCC4CC5)CN3C(=O)C(Cc6ccc(cc6)N(C)C)N(C)C(=O)[C@@H]7CCCN7C1=O)c8ccccc8	-0.060480747381381476	Lombardo	logHL
c1c(cc2[nH]c(n3C[C@@H]([N@@](Cc1c23)C\C=C(\C)C)C)=S)Cl	1.4143046881283317	Lombardo	logHL
COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C	0.0	Lombardo	logHL
c1(c(c(cc(c1O)Cl)Cl)OC)C(=O)NC[C@H]1N(CCC1)CC	1.146128035678238	Lombardo	logHL
c1(c(c2ccc(O)cc2)sc2c1ccc(c2)O)C(c1ccc(OCCN2CCCCC2)cc1)=O	1.08278537031645	Lombardo	logHL
c1c(sc(N(Cc2cc3c(cc2)[nH]c(nc3=O)C)C)c1)C(=O)N[C@@H](CCC(O)=O)C(=O)O	2.146128035678238	Lombardo	logHL
c1c2OCCc2c2[C@H](CCNC(CC)=O)CCc2c1	0.2787536009528289	Lombardo	logHL
CN\C(=C/N(=O)=O)\NCCSCc1oc(CN(C)C)cc1	0.3222192947339193	Lombardo	logHL
c1(c(cccc1)OC)OC[C@@H](CN1CCN(CC(Nc2c(cccc2C)C)=O)CC1)O	0.25527250510330607	Lombardo	logHL
CCOc1ccccc1O[C@@H]([C@H]2CNCCO2)c3ccccc3	1.0	Lombardo	logHL
CC(C)NCCCNC(=O)Nc1c(C)cccc1C	0.6989700043360189	Lombardo	logHL
OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O1)n1cnc2c(N)nc(nc12)n1ncc(c1)C(=O)NC	0.3010299956639812	Lombardo	logHL
CCC(=O)N(c1ccccc1)C2(CCN(CCC(=O)OC)CC2)C(=O)OC	-0.09691001300805639	Lombardo	logHL
[H]N(C([C@@H](Cc1ccccc1)CS(C(C)(C)C)(=O)=O)=O)[C@@H](Cc1cn([H])cn1)C(N([H])[C@@H](CC1CCCCC1)[C@H](C(C1CC1)O[H])O[H])=O	0.7160033436347992	Lombardo	logHL
Brc3cc2\C(=N/[C@H](c1ncc(n1c2cc3)C)CCC(=O)OC)c4ncccc4	-0.12493873660829995	Lombardo	logHL
CCN1CCC[C@H]1CNC(=O)c2c(OC)ccc(Br)c2OC	0.7403626894942439	Lombardo	logHL
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(=O)O	-0.060480747381381476	Lombardo	logHL
O=C1N(CCCCNC[C@H]2CCc3ccccc3O2)S(=O)(=O)c4ccccc14	0.07918124604762482	Lombardo	logHL
N(C(=O)NN1CCOCC1)c1c2C(=O)c3c([nH]nc3c3ccc(cc3)CN3CCN(CC3)CCOC)c2ccc1	0.9956351945975499	Lombardo	logHL
NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O	1.6532125137753437	Lombardo	logHL
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O	0.3979400086720376	Lombardo	logHL
[H]OC(CCCCON=C(c1cccc(c1)C(F)(F)F)c1cccnc1)=O	0.877371345869774	Lombardo	logHL
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC(C)C)CC6)N=C5c4c3C2=O)NC(=O)\C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C	1.568201724066995	Lombardo	logHL
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)c(\C=N\N5CCN(C)CC5)c(O)c4c3C2=O	0.5797835966168101	Lombardo	logHL
COc1ccc(cc1NCC(=O)O)CS(=O)(=O)/C=C/c2c(cc(cc2OC)OC)OC	-0.022276394711152253	Lombardo	logHL
C1CC1C(C2CC2)NC3=NCCO3	0.919078092376074	Lombardo	logHL
s1c(nc2c1cc(cc2)OC(F)(F)F)N		Lombardo	logHL
CC[C@@H](c1cc(c(c(c1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)NCCNC(=O)COc5cccc(c5)[C@@H](CCc6ccc(c(c6)OC)OC)OC(=O)[C@@H]7CCCCN7C(=O)[C@@H](CC)c8cc(c(c(c8)OC)OC)OC	0.8561244442423003	Lombardo	logHL
CN(c1c(nc(nc1N)c2c3cccnc3n(n2)Cc4ccccc4F)N)C(=O)OC	0.9590413923210935	Lombardo	logHL
OC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)O	2.3010299956639813	Lombardo	logHL
CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1	0.505149978319906	Lombardo	logHL
CC1=C(CCN2CCC(CC2)=C(c2ccc(cc2)F)c2ccc(cc2)F)C(N2C=CSC2=N1)=O	1.6020599913279623	Lombardo	logHL
C1(=O)N2[C@@H]([C@H]1[C@H](O)C)SC(COC(N)=O)=C2C(=O)[O-].[Na+]	-0.26760624017703144	Lombardo	logHL
C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c2ccc(O)cc2	0.414973347970818	Lombardo	logHL
C1OCCN(c2ccc(cc2)N2C(O[C@H](C2)CNC(c2sc(cc2)Cl)=O)=O)C1=O	0.8450980400142568	Lombardo	logHL
CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C	0.146128035678238	Lombardo	logHL
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12	0.3424226808222063	Lombardo	logHL
O=C(C(C(Cl)=CC=C1)=C1C)N[C@H](C(O)=O)CC2=CC=C(NC(C(C(Cl)=CN=C3)=C3Cl)=O)C=C2	0.5185139398778874	Lombardo	logHL
[H]N([H])c1nc(cs1)C(C(N([H])[C@@H]1C(N2C(=C(CS[C@H]12)C=C1CCN(CC(F)(F)F)C1=O)C(=O)O[H])=O)=O)=NO[H]	0.5797835966168101	Lombardo	logHL
CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N5CCOCC5)[N+]6(CC=C)CCCC6	0.2041199826559248	Lombardo	logHL
c1ccc(cc1)C=1C(=O)OCC1c1ccc(cc1)S(=O)(=O)C	0.8750612633917001	Lombardo	logHL
C(=O)(c1ccc(c(c1)OCC1CC1)OC(F)F)Nc1c(cncc1Cl)Cl	1.1789769472931695	Lombardo	logHL
C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)c4ccccc4	2.171726453653231	Lombardo	logHL
c1(c(ccc(c1)[C@@H]1CNC(C1)=O)OC)OC1CCCC1	0.8450980400142568	Lombardo	logHL
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCN4CCCC4)C(=O)c5c(O)cccc5[C@@]3(C)O	0.9444826721501687	Lombardo	logHL
C12CC3C(C1)(CC(C3)C2)c1nc2n(c(=O)n(c(=O)c2[nH]1)CCC)CCC	1.2576785748691846	Lombardo	logHL
C\C=C\1/NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C	1.0413926851582251	Lombardo	logHL
N1C(Cc2c1cccc2CCN(CCC)CCC)=O	0.7781512503836436	Lombardo	logHL
CCCN1CCCC[C@H]1C(=O)Nc2c(C)cccc2C	0.3424226808222063	Lombardo	logHL
CN(C(=O)C1=C(O)c2ccccc2N(C)C1=O)c3ccccc3	1.4913616938342726	Lombardo	logHL
C1=CC([C@@H](C[C@@H]([C@@H]([C@@H](C)[C@@H](CC(O[C@@H]([C@@H](C)[C@@H]2O[C@@]12C)CC)=O)O)O[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)N(C)C)C)CC=O)C)=O	0.5237464668115644	Lombardo	logHL
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3	0.5910646070264992	Lombardo	logHL
CC(C)c1nc(nc(c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(=O)(=O)C	0.3010299956639812	Lombardo	logHL
c12c(CC[C@@H](C1)[N@@](CCc1cccs1)CCC)c(ccc2)O	0.6020599913279624	Lombardo	logHL
CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3cccc4c3ccs4	0.7403626894942439	Lombardo	logHL
CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34	1.2201080880400552	Lombardo	logHL
C1[N@@]2CC=C[C@@]3([C@@H]([C@@]([C@@H]4N(C)c5cc(OC)c(cc5[C@@]4(C1)[C@@H]23)[C@@]1(c2c(CC[N@@]3C[C@@](C[C@@H](C1)C3)(O)CC)c1ccccc1[nH]2)C(OC)=O)(O)C(=O)N[C@@H](C(C)C)P(OCC)(=O)OCC)O)CC.S(=O)(=O)(O)O	1.5352941200427705	Lombardo	logHL
C(OC(/C=C/C(=C1NC(/C=C/C(O)=O)=O)C=C(C=C1)O)=O)[C@@](C([C@@]([C@]1(C(O)=O)CC2)(CC2(C)C)[H])=CC2)([C@@](C)([C@]2([C@](C)([C@@]2(C(C)(C)C(C3)=O)[H])C3)[H])CC2)CC1		Lombardo	logHL
[H]O[C@H](CN1CCC(CC1)N(C)c1nc2ccccc2s1)COc1ccc(cc1)F	1.276461804173244	Lombardo	logHL
C[C@@H](C(=O)N)NCc1ccc(cc1)OCc2cccc(c2)F	1.335858911319818	Lombardo	logHL
c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(c3c2[C@@H]([C@H](O3)c4ccc(c(c4)O)O)C(=O)OC(Cc5ccc(c(c5)O)O)C(=O)O)O)O)O	-0.5376020021010439	Lombardo	logHL
c1(C2(C(=O)N(C)CC)CCN(CC2)CCCCCC)ccccc1	0.5563025007672873	Lombardo	logHL
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4	1.1139433523068367	Lombardo	logHL
O=C(NC1=NC2=CC=C(C=C2S1)SC3=NN=C4C=CC(C5=CC=C(C=C5)F)=NN43)NCCN6CCOCC6	1.2886962605902559	Lombardo	logHL
CN(CC(=O)N)C(=O)N(CCCl)N=O	0.0	Lombardo	logHL
c12c(C(=N)N)cccc1\C(=N\NC(=N)N)CC2	1.8155777483242672	Lombardo	logHL
C1C[C@H](CC[C@@]21c1cc(OCC)ccc1N(S(=O)(c1c(cc(C(NC(C)(C)C)=O)cc1)OC)=O)C2=O)OCCN1CCOCC1	1.0170333392987803	Lombardo	logHL
N1([C@H](CC2[C@H]1C2)C#N)C(=O)[C@@H](C12CC3CC(C1)(O)CC(C3)C2)N	0.8750612633917001	Lombardo	logHL
C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)SCCOC(=O)N	-0.09691001300805639	Lombardo	logHL
CN1[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4	0.6532125137753437	Lombardo	logHL
c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O	0.07188200730612536	Lombardo	logHL
C[C@H]([C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)N)O	0.3820170425748684	Lombardo	logHL
C([C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(NCC(N[C@@H](C(N[C@@H](C(C)C)C(O)=O)=O)CC(C)C)=O)=O)CCC(N)=O)=O)CC(C)C)=O)CC(C)C)=O)CCCNC(N)=N)=O)CCC(N)=O)=O)CC(C)C)=O)CCCNC(N)=N)=O)C)=O)CO)=O)CC(O)=O)=O)CCCNC(N)=N)=O)CC(C)C)=O)CCCNC(N)=N)=O)CO)=O)CC(C)C)=O)CCC(O)=O)=O)CO)=O)[C@@H](C)O)=O)NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](Cc1[nH]ccn1)N)=O)CO)=O)CC(O)=O)=O)=O)[C@@H](C)O)=O)c1ccccc1	-0.8860566476931632	Lombardo	logHL
CC(Cc1ccccc1)N(C)CC#C	0.11394335230683679	Lombardo	logHL
CCN(CC)CCNC(=O)c1ccc(NS(=O)(=O)C)cc1	0.5797835966168101	Lombardo	logHL
N1C(\C(c2ccccc12)=C/c1[nH]c(cc1C)C)=O	-0.08092190762392612	Lombardo	logHL
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O	-1.0969100130080565	Lombardo	logHL
"C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](Cc1ccc(O)cc1)N)=O)C)=O)CC(O)=O)=O)C)=O)[C@@H](CC)C)=O)C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](Cc1ccc(O)cc1)C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(NCC(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](CCCNC(N)=N)C(N)=O)=O)CO)=O)CCSC)=O)[C@@H](CC)C)=O)CC(O)=O)=O)CCC(N)=O)=O)CC(C)C)=O)CC(C)C)=O)CCCCN)=O)CCCNC(N)=N)=O)C)=O)CO)=O)CC(C)C)=O)CCC(N)=O)=O)=O)CC(C)C)=O)C(C)C)=O)CCCCN)=O)CCCNC(N)=N)=O)=O)CO)=O)CC(N)=O)=O)[C@@H](C)O)=O)c1ccccc1
"	-0.721246399047171	Lombardo	logHL
[Si](C(C)(C)C)(C)(C)C(=C1C(C(N(C1)C(=O)C1=C2[C@](CC)(O)C(OC1)=O)=C2)=N1)C(C1=CC1)=CC=1O	0.146128035678238	Lombardo	logHL
c1(c2nc3c(c(=O)[nH]2)n(nc3CCC)C)c(ccc(c1)S(=O)(=O)N1CCN(CC1)C)OCC	0.3424226808222063	Lombardo	logHL
C(O)CCN1c2c(cc(C[C@H](NCCOc3c(cccc3)OCC(F)(F)F)C)cc2CC1)C(=O)N	0.5563025007672873	Lombardo	logHL
C(CON(=O)=O)N1COc2ccccc2C1=O	-0.42021640338318983	Lombardo	logHL
c1(c2c(nc(N3CCN(C)CC3)nc2)N)c(c(cc(c1)Cl)Cl)Cl	1.0406023401140732	Lombardo	logHL
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O)OC[C@]1(C)O	0.38021124171160603	Lombardo	logHL
N[C@@H]1CN(CC12CC2)c3c(F)cc4C(=O)C(=CN([C@@H]5C[C@@H]5F)c4c3Cl)C(=O)O	0.8195439355418687	Lombardo	logHL
N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F	1.0791812460476249	Lombardo	logHL
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2.5710096723093048	Lombardo	logHL
O=C(N(CCC1)[C@@H]1C(N[C@]([C@@H](C)CC)([H])C(N[C@H](C(N[C@]([C@H](O)C)([H])C(N[C@H](C(NCC(N[C@@H](CCC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CC(N)=O)C(N[C@@H](CCCCN)C(NCC(N[C@@H](CCC(N)=O)C(N[C@H](C(O)=O)CCO)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)CC2=CC=C(O)C=C2)=O)=O)CC3=CC=CC=C3)=O)=O)[C@H](C(C)C)NC([C@@H](N)CC4=CC=CC=C4)=O	-1.0969100130080565	Lombardo	logHL
N1CCC(CC1)C(=O)Nc1sc(cn1)SCc1oc(cn1)C(C)(C)C	0.9684829485539351	Lombardo	logHL
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)NCCc2ccccc2)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C	0.7535830588929066	Lombardo	logHL
CC1=CC[C@H](C[C@@H]1O)C(C)(C)O	0.2787536009528289	Lombardo	logHL
O=C(O[C@H]1CN2CCC1CC2)N3CCc4ccccc4[C@@H]3c5ccccc5	1.7160033436347992	Lombardo	logHL
CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1	0.7993405494535817	Lombardo	logHL
C[C@@H]1CN(C[C@H](C)N1)c2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O	1.3010299956639813	Lombardo	logHL
[H]N(C(CP(=O)(O[H])O[H])=O)[C@@H](CC(=O)O[H])C(=O)O[H]	0.6794278966121189	Lombardo	logHL
CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O	0.25527250510330607	Lombardo	logHL
O1[C@H](CC[C@@H](N(C)C)[C@@H]1C)O[C@@H]1[C@@H](C[C@@H]([C@@H]([C@@H](OC)[C@@H](CC(O[C@H](C)CC=CC=C1)=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@H]([C@@H]([C@@](C1)(O)C)O)C)C)CC=O)C	0.7160033436347992	Lombardo	logHL
c1ccccc1CC[C@H](N[C@@H](C(N1[C@@H](CC2(C1)SCCS2)C(=O)O)=O)C)C(=O)OCC	0.9344984512435677	Lombardo	logHL
N[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC	1.4727564493172123	Lombardo	logHL
CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCN)OS(=O)(=O)O	0.9777236052888477	Lombardo	logHL
N(CCN(CC)CC)C(C(=C(C1CNC=O)S2)C(=O)C(C2=CC=C2OC)=C2)=CC=1	0.791690649020118	Lombardo	logHL
"c1cn(c(n1)[N+](=O)[O-])CC(=O)NCC(C(F)(F)F)O
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CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O	0.146128035678238	Lombardo	logHL
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O	0.6334684555795865	Lombardo	logHL
"N[C@@H]([C@H](O)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](C(C(C)C))C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C(C)C))C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N1[C@@H](CCC1)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C(C)C))C(=O)N[C@@H](C(C(C)C))C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C(C)C))C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C(C(C)C))C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N
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CCC(=O)N(c1ccccc1)C2(COC)CCN(CCc3cccs3)CC2	1.146128035678238	Lombardo	logHL
C(SCCC(=O)O)[C@@H]1[C@H]2O[C@H]3O[C@H](CSCCC(=O)O)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CSCCC(=O)O)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CSCCC(=O)O)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6OC([C@@H](O[C@@H](O1)[C@@H]([C@H]2O)O)[C@H](O)[C@H]6O)CSCCC(=O)O)[C@H](O)[C@H]5O)CSCCC(=O)O)[C@H](O)[C@H]4O)CSCCC(=O)O)[C@@H]([C@H]3O)O)CSCCC(=O)O	0.40312052117581787	Lombardo	logHL
CC1(C)C(N2C(CC2=O)S1(=O)=O)C(=O)O	0.04139268515822508	Lombardo	logHL
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O	0.07918124604762482	Lombardo	logHL
Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2	0.8450980400142568	Lombardo	logHL
Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1	0.9912260756924949	Lombardo	logHL
c1(S(Nc2ccccn2)(=O)=O)ccc(\N=N\c2cc(c(O)cc2)C(O)=O)cc1	0.8808135922807914	Lombardo	logHL
O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4	0.7923916894982539	Lombardo	logHL
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	0.8692317197309762	Lombardo	logHL
[H]n1c2cccnc2nc1c1ccc(cc1OC)S(C)=O	-0.09691001300805639	Lombardo	logHL
c1(c(ccc(c1)S(=O)(=O)N)OC)C(NC[C@@H]1[N@@](CCC1)CC)=O	0.8129133566428556	Lombardo	logHL
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1	0.2304489213782739	Lombardo	logHL
CC(C(=O)O)c1ccc(cc1)C(=O)c2cccs2	0.3222192947339193	Lombardo	logHL
Cc1ccc(cc1NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6cc(cc(c56)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)c2)C(=O)Nc7ccc(c8cc(cc(c78)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	3.0791812460476247	Lombardo	logHL
[H]N(c1c(C)cccn1)S(c1ccc(C#Cc2ccc(c(c2)C(=O)O[H])O[H])cc1)(=O)=O	1.2041199826559248	Lombardo	logHL
Cc1ccc(c(c1)C(=O)N2CCN(CC[C@H]2C)c3nc4cc(ccc4o3)Cl)n5nccn5	1.015778756389041	Lombardo	logHL
Nc1c2CCCCc2nc3ccccc13	0.5185139398778874	Lombardo	logHL
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)\[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)\C)OC)[C@H](C[C@H]4C)OC	1.414973347970818	Lombardo	logHL
CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1	1.0413926851582251	Lombardo	logHL
CCOc1ccccc1OCCN[C@H](C)Cc2ccc(OC)c(c2)S(=O)(=O)N	0.8325089127062363	Lombardo	logHL
CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)C2=O	0.47712125471966244	Lombardo	logHL
OC(C(O)CC1=CC(O)=C(O)C=C1)=O	-0.431798275933005	Lombardo	logHL
c1cc(cc(c1)[C@@H]([C@@H](C)CN(C)C)CC)O	0.3783979009481377	Lombardo	logHL
n1cc(cc2ccccc12)C(=O)Nc1c(cc(c(c1)OC)OC)C(=O)Nc1ccc(cc1)CC[N@@]1Cc2cc(c(cc2CC1)OC)OC	1.462397997898956	Lombardo	logHL
[C@H]1(n2c(=O)nc(cc2)N)O[C@@H]([C@]([C@H]1O)(O)C#C)CO	1.0374264979406236	Lombardo	logHL
Cl.O=C(N1[C@@H](CCC1)C(=O)NC(C)(C)C)[C@H]1N(CCC1)C(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)C)C(C)C)C)C(C)C	-0.24412514432750865	Lombardo	logHL
CCC(=O)NC[C@@H]1C[C@H]1c2cccc3c2CCO3	-0.12493873660829995	Lombardo	logHL
c12c(cc(C#Cc3ccc(C(OCC)=O)cn3)cc1)C(CCS2)(C)C	0.7937903846908186	Lombardo	logHL
S1([C@@]([C@@H](N2C(=O)C[C@@H]12)C(O)=O)(Cn1ccnn1)C)(=O)=O	-0.01322826573375516	Lombardo	logHL
[H]C#CCCCC(c1cc(c(c(c1)C(C)(C)C)O[H])C(C)(C)C)=O	1.705007959333336	Lombardo	logHL
Cn1nc(nn1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)CO	1.0068937079479006	Lombardo	logHL
c1c(c(=O)[nH]c(=O)n1C2CCCO2)F	0.9390197764486664	Lombardo	logHL
CCCCCNC(=N)N\N=C\c1c[nH]c2ccc(OC)cc12	1.0413926851582251	Lombardo	logHL
C(C(=O)N[C@H]1[C@H](Oc2c3cc4[C@H](C(N[C@@H]5c6cc(c7c([C@@H](NC([C@H]([C@@H](c8cc(c(O3)cc8)Cl)O[C@H]3[C@@H]([C@H]([C@H](O)[C@H](O3)CO)O)NC(C)=O)NC5=O)=O)C(=O)O)cc(O)cc7O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@@H]3O)O)CO)c(cc6)O)=O)NC([C@@H]3c5cc(Oc6cc(ccc6O)[C@@H](C(N[C@@H](C(N3)=O)Cc3cc(c(Oc2c4)cc3)Cl)=O)N)cc(c5)O)=O)O[C@@H]([C@H](O)[C@@H]1O)CO)C\C=C/CCCCC	1.6821450763738317	Lombardo	logHL
C(C)(CCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4[C@H](C(N[C@@H]5c6cc(c7c([C@@H](NC([C@H]([C@@H](c8cc(c(O3)cc8)Cl)O[C@H]3[C@@H]([C@H]([C@H](O)[C@H](O3)CO)O)NC(C)=O)NC5=O)=O)C(=O)O)cc(O)cc7O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@@H]3O)O)CO)c(cc6)O)=O)NC([C@@H]3c5cc(Oc6cc(ccc6O)[C@@H](C(N[C@@H](C(N3)=O)Cc3cc(c(Oc2c4)cc3)Cl)=O)N)cc(c5)O)=O)O[C@@H]([C@H](O)[C@@H]1O)CO)C	1.7339992865383869	Lombardo	logHL
C(CC)CCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4[C@H](C(N[C@@H]5c6cc(c7c([C@@H](NC([C@H]([C@@H](c8cc(c(O3)cc8)Cl)O[C@H]3[C@@H]([C@H]([C@H](O)[C@H](O3)CO)O)NC(C)=O)NC5=O)=O)C(=O)O)cc(O)cc7O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@@H]3O)O)CO)c(cc6)O)=O)NC([C@@H]3c5cc(Oc6cc(ccc6O)[C@@H](C(N[C@@H](C(N3)=O)Cc3cc(c(Oc2c4)cc3)Cl)=O)N)cc(c5)O)=O)O[C@@H]([C@H](O)[C@@H]1O)CO	1.69284691927723	Lombardo	logHL
C([C@@H](CC)C)CCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4[C@H](C(N[C@@H]5c6cc(c7c([C@@H](NC([C@H]([C@@H](c8cc(c(O3)cc8)Cl)O[C@H]3[C@@H]([C@H]([C@H](O)[C@H](O3)CO)O)NC(C)=O)NC5=O)=O)C(=O)O)cc(O)cc7O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@@H]3O)O)CO)c(cc6)O)=O)NC([C@@H]3c5cc(Oc6cc(ccc6O)[C@@H](C(N[C@@H](C(N3)=O)Cc3cc(c(Oc2c4)cc3)Cl)=O)N)cc(c5)O)=O)O[C@@H]([C@H](O)[C@@H]1O)CO	1.7641761323903307	Lombardo	logHL
C(C(C)C)CCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4[C@H](C(N[C@@H]5c6cc(c7c([C@@H](NC([C@H]([C@@H](c8cc(c(O3)cc8)Cl)O[C@H]3[C@@H]([C@H]([C@H](O)[C@H](O3)CO)O)NC(C)=O)NC5=O)=O)C(=O)O)cc(O)cc7O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@@H]3O)O)CO)c(cc6)O)=O)NC([C@@H]3c5cc(Oc6cc(ccc6O)[C@@H](C(N[C@@H](C(N3)=O)Cc3cc(c(Oc2c4)cc3)Cl)=O)N)cc(c5)O)=O)O[C@@H]([C@H](O)[C@@H]1O)CO	1.8247764624755456	Lombardo	logHL
CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3c4Oc5ccc(cc5Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H]6C(=O)N[C@H]7C(=O)N[C@@H]([C@H](O)c8ccc(Oc3cc6c4)c(Cl)c8)C(=O)N[C@H](C(=O)O)c9cc(O)c(CNCP(=O)(O)O)c(O)c9c%10cc7ccc%10O)O[C@@H](C)[C@H]1O	0.8260748027008264	Lombardo	logHL
O=c1n(c2c([nH]1)nccc2)C1CCN(CC1)C(=O)N[C@H]1C(=O)N(CC(F)(F)F)C[C@@H](CC1)c1c(F)c(F)ccc1	0.9138138523837167	Lombardo	logHL
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4cnc(c4)c5cccnc5)C(=O)O[C@]13C)OC	1.0791812460476249	Lombardo	logHL
CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C	1.3010299956639813	Lombardo	logHL
N12[C@H](C(S[C@@H]2[C@](C1=O)(OC)NC(=O)[C@@H](c1cscc1)C(=O)O)(C)C)C(=O)O	0.6127838567197355	Lombardo	logHL
c1(c2[nH]c(c(c3nc(c(c4cc(ccc4)O)c4[nH]c(c(c5nc1CC5)c1cc(ccc1)O)cc4)C=C3)c1cc(ccc1)O)cc2)c1cc(ccc1)O	1.9614210940664483	Lombardo	logHL
CN1N=Nc2c(ncn2C1=O)C(=O)N	0.17609125905568124	Lombardo	logHL
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1OC(=O)C(C)(CO)CO	1.255272505103306	Lombardo	logHL
c1cc(sc1)/C(=C/2\c3cc(ccc3N(C2=O)C(=O)N)Cl)/O	1.3560258571931227	Lombardo	logHL
CCc1c2cc(ccc2nc-3c1Cn4c3cc5c(c4=O)COC(=O)[C@@]5(CC)O)OC(=O)CCC(=O)Oc6c(c(c7c(c6C)CC[C@@](O7)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C	0.5763413502057929	Lombardo	logHL
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C@H]4O)c6cccs6)c7cc8OCOc8cc27	1.2041199826559248	Lombardo	logHL
C[C@H](Cn1cnc2c(N)ncnc12)OCP(=O)(O)O	0.7634279935629372	Lombardo	logHL
CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3	1.8260748027008264	Lombardo	logHL
COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4	0.9542425094393249	Lombardo	logHL
CC(C)(C)NCC(O)c1cc(O)cc(O)c1	1.1760912590556813	Lombardo	logHL
c1c(ccc(c1)C(F)(F)F)NC(=O)/C(=C(/C)O)C#N	2.5440680443502757	Lombardo	logHL
c12c(C[C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](Cc3c[nH]cn3)NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](Cc3c[nH]cn3)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](CO)N)=O)C(C)C)=O)CO)=O)CCC(O)=O)=O)[C@@H](CC)C)=O)CCC(N)=O)=O)CC(C)C)=O)CCSC)=O)=O)CC(N)=O)=O)CC(C)C)=O)=O)CCCCN)=O)=O)CC(C)C)=O)CC(N)=O)=O)CO)=O)CCSC)=O)CCC(O)=O)=O)CCCNC(N)=N)=O)C(C)C)=O)CCC(O)=O)=O)C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H](Cc3c[nH]cn3)C(N[C@@H](C(N[C@@H](Cc3ccccc3)C(O)=O)=O)CC(N)=O)=O)=O)C(C)C)=O)CC(O)=O)=O)CCC(N)=O)=O)CC(C)C)=O)CCCCN)=O)CCCCN)=O)CCCNC(N)=N)=O)CC(C)C)=O)c[nH]c1cccc2	-0.8538719643217619	Lombardo	logHL
c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	-0.045757490560675115	Lombardo	logHL
CC(CC(c1ccccc1)c2ccccc2)NC(C)(C)C	1.7481880270062005	Lombardo	logHL
CCO[C@@H](Cc1ccc(OCCc2ccc(OS(=O)(=O)C)cc2)cc1)C(=O)O	1.6532125137753437	Lombardo	logHL
[C@@H]12[C@@H]([C@@]3(C(=CC(=O)CC3)CC2)C)CC[C@]2([C@H]1CC[C@@H]2O)C	-0.769551078621726	Lombardo	logHL
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O	0.9731278535996987	Lombardo	logHL
CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1	1.5185139398778875	Lombardo	logHL
CCCCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C(=O)O)(C)C)O	1.24551266781415	Lombardo	logHL
COc1ccccc1Oc2c(NS(=O)(=O)c3ccc(cn3)C(C)C)nc(nc2OCCO)c4ccnc(c4)c5nnn[nH]5	0.5797835966168101	Lombardo	logHL
C(OP(=O)(NCCBr)NCCBr)c1n(C)c(nc1)N(=O)=O	0.0	Lombardo	logHL
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1	0.6720978579357175	Lombardo	logHL
CN1C(=O)N(C)c2[nH]cnc2C1=O	0.8573324964312685	Lombardo	logHL
C(CN)(=O)OC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl	-0.5528419686577808	Lombardo	logHL
n1c2c(nc[nH]2)c([nH]c1N)=S	1.3864989655506532	Lombardo	logHL
CN(C)CCN(Cc1cccs1)c2ccccn2	0.2041199826559248	Lombardo	logHL
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O	0.3010299956639812	Lombardo	logHL
S=P(N1CC1)(N2CC2)N3CC3	0.43136376415898736	Lombardo	logHL
Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(=O)O)c3sccc3C	1.0	Lombardo	logHL
c1(cc2c(cc1)[C@@H](c1c(cccc1)N(S2(=O)=O)C)NCCCCCCC(O)=O)Cl	0.146128035678238	Lombardo	logHL
c1(c(ccc(c1)S(C)(=O)=O)OC)C(NCCN(CC)CC)=O	0.505149978319906	Lombardo	logHL
O=C(c1ccccc1)c1sc(cc1)[C@@H](C(=O)O)C	0.3222192947339193	Lombardo	logHL
NC(=O)c1csc(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O	0.7708520116421442	Lombardo	logHL
Sc1nc(N[C@@H]2C[C@H]2c3ccc(F)c(F)c3)c4nnn([C@@H]5C[C@H](OCCO)[C@@H](O)[C@H]5O)c4n1	0.8325089127062363	Lombardo	logHL
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O	0.0	Lombardo	logHL
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C	1.6812412373755872	Lombardo	logHL
CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)c2ccccc2	0.6989700043360189	Lombardo	logHL
c1cc(ccc1Cl)SC(P(O)(O)=O)P(O)(O)=O	0.8864907251724818	Lombardo	logHL
CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2	0.3424226808222063	Lombardo	logHL
CCS(=O)(=O)CCn1c(C)ncc1N(=O)=O	1.1139433523068367	Lombardo	logHL
C[C@@H](C(NCC(O)=O)=O)S	1.7403626894942439	Lombardo	logHL
O(C(=O)C(c1sccc1)(O)c1cccs1)C1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[N+]2(C)C		Lombardo	logHL
Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3ccc4c(c3)c(cc(=O)n4C)c5cccc(c5)Cl)N	0.4014005407815441	Lombardo	logHL
Nc1n[n+]([O-])c2ccccc2[n+]1[O-]	-0.10790539730951958	Lombardo	logHL
C1(C=C[C@@]2(C3=CC[C@@]4([C@H]([C@@H](C[C@@H]4[C@@H]3CCC2=C1)C)C(CN1CCN(CC1)c1nc(nc(c1)N1CCCC1)N1CCCC1)=O)C)C)=O	1.69284691927723	Lombardo	logHL
CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O	0.2041199826559248	Lombardo	logHL
Clc1ccc2nsnc2c1NC3=NCCN3	0.38021124171160603	Lombardo	logHL
c1ccc(cc1)[C@H](C(=O)O)NC(=O)[C@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)NC(=O)CC[C@@H](C(=O)O)N	-0.5528419686577808	Lombardo	logHL
c1c(OC[C@@H](CNCc2cc(c(OC)cc2)OC)O)cc2c(c1)[nH]c(cc2)=O	0.5185139398778874	Lombardo	logHL
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O	0.3010299956639812	Lombardo	logHL
CC(N)C(=O)Nc1c(C)cccc1C	1.0791812460476249	Lombardo	logHL
[C@@H]1([C@H](CN(CC1)C(=O)CC#N)N(c1ncnc2[nH]ccc12)C)C		Lombardo	logHL
CCc1ccc(cc1)Cc2ccc3c(c2)[C@]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC3	0.6720978579357175	Lombardo	logHL
Cc1ccccc1OCC(O)CNCCOc2ccc(cc2)C(=O)N	0.3979400086720376	Lombardo	logHL
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	0.8450980400142568	Lombardo	logHL
Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)N(=O)=O	0.04139268515822508	Lombardo	logHL
c1ccc(c(c1Nc1ccccc1C(=O)O)C)Cl	0.33243845991560533	Lombardo	logHL
Cc1cccc(c1)N2CC(CO)OC2=O	0.2041199826559248	Lombardo	logHL
CC(C)N(CC[C@H](c1ccccc1)c2cc(C)ccc2O)C(C)C	0.38021124171160603	Lombardo	logHL
c1cc(c(cc1)C)C(=O)Nc1ccc(C(=O)N2CCC[C@@H](c3c2ccc(c3)Cl)O)c(c1)C	0.4623979978989561	Lombardo	logHL
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3C[C@H](N(C)C3)C(=O)N4CC[C@@H](C4)NC(=O)CNC(=N)N	0.2304489213782739	Lombardo	logHL
C12(CCC(CC1)(CC2)c1[nH]c2c(n(c(n(c2n1)CCC)=O)CCC)=O)CCC(=O)O	1.2041199826559248	Lombardo	logHL
[C@]12([C@H]([C@H]3[C@@H](CO2)OC(O3)(C)C)OC(O1)(C)C)COS(=O)(=O)N	1.541579243946581	Lombardo	logHL
CN(C)CCNc1ccc2c3c(nn2CCNCCO)c4cnccc4C(=O)c13	1.6532125137753437	Lombardo	logHL
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O	0.36172783601759284	Lombardo	logHL
CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2	0.7075701760979364	Lombardo	logHL
[n+]1(ccc(\C=N\O)cc1)COC[n+]1ccc(\C=N\O)cc1.[ClH-].[ClH-]	0.07918124604762482	Lombardo	logHL
c1(cc(nc(n1)Sc1ccc(cc1)NC(=O)C1CC1)N1CCN(CC1)C)Nc1n[nH]c(c1)C	0.9242792860618817	Lombardo	logHL
COc1cc2c(CCN[C@]23CS[C@H]4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5[C@@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O	1.6434526764861874	Lombardo	logHL
COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C	0.7634279935629372	Lombardo	logHL
CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5	2.359835482339888	Lombardo	logHL
C1CC[C@@H]2C[C@H](N([C@@H]2C1)C([C@H](C)N[C@@H](CCc1ccccc1)C(OCC)=O)=O)C(=O)O	-0.585026652029182	Lombardo	logHL
NC[C@@H]1CC[C@H](CC1)C(=O)O	0.36172783601759284	Lombardo	logHL
C[C@@H]([C@@H](O)c1ccc(O)cc1)N2CCC(O)(CC2)c3ccccc3	0.568201724066995	Lombardo	logHL
Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2	0.8633228601204559	Lombardo	logHL
S(=O)(=O)(OC[C@@H]([C@H](COS(=O)(=O)C)O)O)C	0.26245108973042947	Lombardo	logHL
[H]OC(COc1cccc2C[C@H]3[C@H](CC[C@@H](CCCCC)O[H])[C@H](C[C@H]3Cc12)O[H])=O	-0.08618614761628333	Lombardo	logHL
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO	0.38021124171160603	Lombardo	logHL
Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3	0.6334684555795865	Lombardo	logHL
c1ccc(c(\C=N\NC(N)=S)n1)N	0.2787536009528289	Lombardo	logHL
Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12	0.43136376415898736	Lombardo	logHL
COc1cc2c(N)nc(nc2c(OC)c1OC)N3CCN(CC3)C(=O)OCC(C)(C)O	0.4913616938342727	Lombardo	logHL
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	0.9822712330395684	Lombardo	logHL
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC	1.2304489213782739	Lombardo	logHL
CC(CN(C)C)CN1c2ccccc2CCc3ccccc13	1.3617278360175928	Lombardo	logHL
CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc6c[nH]cn6)NC(=O)[C@@H]7CCC(=O)N7)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N8CCC[C@H]8C(=O)NCC(=O)N	0.4487063199050799	Lombardo	logHL
CN1C2CCC1CC(=C3c4ccccc4CSc5c3cccc5)C2	1.4742162640762553	Lombardo	logHL
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c3c[nH]c4ccccc34	0.7481880270062004	Lombardo	logHL
CCCC[C@@H]1CC(=O)[C@]2(O)O[C@@H]3[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@H]3O[C@@H]2O1	1.0413926851582251	Lombardo	logHL
c1ccc(cc1)C(c2ccccc2)(C(=O)O[C@@H]3C[C@@H]4CCC(C3)[N+]45CCCC5)O	0.6989700043360189	Lombardo	logHL
N[C@@H]1[C@H]2CN(C[C@@H]12)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)c5ccc(F)cc5F	1.0413926851582251	Lombardo	logHL
NC1=NC(=O)N(C=C1)[C@@H]2CO[C@H](CO)O2	1.9138138523837167	Lombardo	logHL
COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4	0.3010299956639812	Lombardo	logHL
[H]N1CCCc2ccccc2O[C@H](C)CN([H])[C@@H](C2CC2)C(N(C)[C@H](C)C(N([H])[C@H](Cc2ccc(cc2)F)C1=O)=O)=O	1.0718820073061255	Lombardo	logHL
CS(=O)(=O)N(CCO)c1c(Cl)c(Cl)cc2NC(=O)C(=O)Nc12	0.146128035678238	Lombardo	logHL
c1ccc(cc1)COCC[N+]23CCC(CC2)(CC3)C(c4ccccc4)(c5ccccc5)O	1.2787536009528289	Lombardo	logHL
COc1ccccc1N2CCN(CCCNC3=CC(=O)N(C)C(=O)N3C)CC2	0.5440680443502757	Lombardo	logHL
C1[C@@]2([C@@H]3[C@@](CC[C@H]2C(C)([C@H](C1)O)C)([C@@]1(C(=CC3)[C@H]2[C@@](CC1)(CC[C@H]([C@@H]2C)C)C(O)=O)C)C)C	0.6812412373755872	Lombardo	logHL
B1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)Cc2cccs2)O	0.12710479836480765	Lombardo	logHL
CC(C)C[C@@H]1CN2CCc3cc(c(cc3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)N)OC)OC	1.255272505103306	Lombardo	logHL
o1nc(c(c1C)c1ccc(cc1)S(=O)(=O)N)c1ccccc1	0.8692317197309762	Lombardo	logHL
CCCC(CCC)C(=O)O	1.0791812460476249	Lombardo	logHL
CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3nnn[nH]3)[C@@H](C(C)C)C(=O)O	0.9777236052888477	Lombardo	logHL
C\C=C\C[C@@H](C)C(=O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC1=O)C(C)C)C(C)C	1.0	Lombardo	logHL
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@H](NC6=O)C(=O)O)c3O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2	0.8129133566428556	Lombardo	logHL
CCCc1nc(C)c2C(=O)NC(=Nn12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4	0.6532125137753437	Lombardo	logHL
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(=O)C)[N+]5(C)CCCCC5)[C@@]2(C)C[C@@H]1N6CCCCC6	0.146128035678238	Lombardo	logHL
C[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)[C@@H](CSSC[C@@H](C(=O)O)N)NC(=O)C	1.2798949800116382	Lombardo	logHL
COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2	0.6989700043360189	Lombardo	logHL
COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC	0.4471580313422192	Lombardo	logHL
CN(C)C(=O)CCS[C@H](SCCC(=O)O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1	0.36172783601759284	Lombardo	logHL
c1(c(cc(cc1)CCO[C@H]1[C@@H](CCCC1)N1C[C@@H](CC1)O)OC)OC	0.49554433754644844	Lombardo	logHL
C=1(CCC(OC)=O)c2cc3c(c(c(cc4nc(cc5C=6[C@@]([C@@H](C(=CC6)C(OC)=O)C(=O)OC)(c([nH]5)cc(n2)C1C)C)C(C)=C4C=C)[nH]3)C)CCC(O)=O	0.7481880270062004	Lombardo	logHL
OC(=O)CCC(=C(C)C1C2)C(N=1)=CC(=C(CCC(OC)=O)C(C)=C1C=C(N3)C(=C(C=3C=C3C([C@@](C=2N3)(C)[C@H](C(=O)OC)C(=C2)C(=O)OC)=C2)C)C=C)N1	0.7824726241662862	Lombardo	logHL
Cc1cc(ccc1[C@H]2CNCCN2C(=O)N(C)[C@H](C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)F	1.0013009330204181	Lombardo	logHL
c1cc(c(c(c1)Cl)COCCOCCCCCCNC[C@@H](c2ccc(c(c2)CO)O)O)Cl	0.38021124171160603	Lombardo	logHL
"C1CN(CCN1CCCCc1c[nH]c2c1cc(cc2)C#N)c1cc2c(cc1)oc(c2)C(=O)N	"	1.1947917577219247	Lombardo	logHL
[H]N(CC(N1CCC[C@@H]1C#N)=O)C12C[C@@H]3C[C@H](C1)CC(C3)(C2)O[H]	0.22271647114758325	Lombardo	logHL
CCOc1ccccc1OCC2CNCCO2	0.6127838567197355	Lombardo	logHL
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1	1.8260748027008264	Lombardo	logHL
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1	1.3617278360175928	Lombardo	logHL
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)N)C1	1.5440680443502757	Lombardo	logHL
CCC1=C[C@@H]2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC	1.414973347970818	Lombardo	logHL
[C@@H]12c3n4c5c(c3CCN2CCC[C@]1(C=C4C(=O)OCC)CC)cccc5	0.6839471307515121	Lombardo	logHL
c12c(ccc(c2)OC)nccc1CCC[C@@H]1[C@@H](CNCC1)C=C	1.08278537031645	Lombardo	logHL
n1ccccc1c1c(ccc(c1)NC(=O)c1c(cc(cc1)S(=O)(=O)C)Cl)Cl	2.3891660843645326	Lombardo	logHL
C(=O)(c1cc(c(cc1)Nc1nc2c(cn1)N(C(=O)[C@H](N2C(C)C)CC)C)OC)N[C@H]1CC[C@@H](CC1)N1CCN(CC1)CC1CC1	2.0530784434834195	Lombardo	logHL
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c4ccc(cn4)c5cccc(F)c5	2.173186268412274	Lombardo	logHL
C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F	0.7481880270062004	Lombardo	logHL
ONC(=O)CCCCCCC(=O)Nc1ccccc1	-0.11918640771920865	Lombardo	logHL
CC1=CC=C(SC2=C(C=CC=C2)N2CCNCC2)C(C)=C1	1.8573324964312685	Lombardo	logHL
CN[C@H]1CN(C[C@@H]1OC)c2ccc3c(=O)c(cn(c3n2)c4nccs4)C(=O)O	1.4065401804339552	Lombardo	logHL
CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3	1.462397997898956	Lombardo	logHL
C[C@H]1CCc2c3n1cc(c(=O)c3cc(c2N4CCC(CC4)O)F)C(=O)O	0.7810369386211319	Lombardo	logHL
OC(CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2	0.8864907251724818	Lombardo	logHL
C[C@@H]([C@H](C(=O)N[C@H]([C@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)N3CCC[C@@H]3C(=O)N4CCC[C@@H]4C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H]6CCCN6C(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]7CCCN7C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](CC(=O)O)N)O	-0.24412514432750865	Lombardo	logHL
CC(C(=O)O)Oc1ccc(cc1)Oc2cnc3ccc(cc3n2)Cl	1.6830470382388496	Lombardo	logHL
CN(C)CCNC(=O)c1cccc2c1nc3ccccc3c2	0.31806333496276157	Lombardo	logHL
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Cc1ccc(cc1C(c2c(cc(cc2C)C(=O)O)C)O)n3ccnc3	0.37474834601010387	Lombardo	logHL
Cn1cc(c2c1cccc2)C(=O)[C@@H]3CCc4c(nc[nH]4)C3	0.693726948923647	Lombardo	logHL
c1(n(c2c(C(=O)c3ccccc3C2=O)[n+]1Cc1cnccn1)CCOC)C	1.3944516808262162	Lombardo	logHL
c12[C@H]3[N@@](C[C@@H]4CC[C@@H]([C@@H]([C@@H]4C3)C(OC)=O)O)CCc1c1ccccc1[nH]2	0.17609125905568124	Lombardo	logHL
NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO)O2	0.07918124604762482	Lombardo	logHL
CCN(C(=O)C)c1cccc(c1)c2ccnc3c(cnn23)C#N	0.04139268515822508	Lombardo	logHL
FC(F)(F)c1cccc(c1)/C=C/C(=O)NC[C@H]2c7c(C[C@@H]5N2[C@@H](O)[C@@H]4Cc3cc(C)c(OC)c(O)c3[C@H]5N4C)c(OC(C)=O)c(C)c6OCOc67	1.3463529744506386	Lombardo	logHL
CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O	0.2304489213782739	Lombardo	logHL
CN(CCCN1CCc2cc(c(cc2CC1=O)OC)OC)CCc3ccc(c(c3)OC)OC	0.4471580313422192	Lombardo	logHL
n1c(=O)c2cc(CN(c3ccc(C(=O)N[C@@H](CCc4nnn[nH]4)C(=O)O)c(c3)F)CC#C)c(C)cc2[nH]c1C	1.8948696567452525	Lombardo	logHL
S1SC[C@@H]2NC([C@@H](CCCCN)NC([C@@H](NC(CNC([C@@H](NC(CNC([C@@H](NC([C@@H](CSSC[C@@H]3NC([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC2=O)CO)=O)CCCNC(=N)N)=O)CC(C)C)=O)CCSC)=O)Cc2ccc(cc2)O)CC(O)=O)CSSC[C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](C1)NC([C@@H](NC(CNC(=O)[C@@H]([C@@H](C)O)NC3=O)=O)CO)=O)=O)CCCNC(=N)N)=O)CO)=O)=O)CCCCN)=O)C(=O)N)=O)N)=O)CCCCN)=O)=O)CCCCN)=O)=O)C)=O)=O	0.11394335230683679	Lombardo	logHL
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O	0.11394335230683679	Lombardo	logHL
C(\c1ccc(Br)cc1)(c1cccnc1)=C\CN(C)C	0.7965743332104297	Lombardo	logHL
Clc1cc2NC(=O)Cc2cc1CCN3CCN(CC3)c4nsc5ccccc45	0.4913616938342727	Lombardo	logHL
[H]Oc1cc(C)c(C(=O)O[C@H]2CO[C@]3(C4[C@H]2OCO4)O[C@@H]2CO[C@@H]([C@@H]([C@H]2O3)O[H])O[C@@H]2[C@H]([C@@H]([C@H]([C@H](COC)O2)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](C)O2)OC)O[C@@H]2[C@@H]([C@]3(C)[C@H]([C@@H](C)O2)O[C@]2(C[C@H]([C@@H]([C@@H](C)O2)O[C@@H]2C[C@@H]([C@H]([C@H](C)O2)OC(c2c(C)c(c(c(c2OC)[Cl])O[H])[Cl])=O)O[C@H]2C[C@](C)([C@H]([C@@H](C)O2)OC)[N+]([O-])=O)O[H])O3)O[H])O[H])O[H])OC)c(c1)O[H]	1.2201080880400552	Lombardo	logHL
OC(Cn1ccnc1)(P(=O)(O)O)P(=O)(O)O	1.0413926851582251	Lombardo	logHL
CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12	0.5563025007672873	Lombardo	logHL
CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c3ccc(C)cc3	0.2304489213782739	Lombardo	logHL
OC(=O)CN1C(=O)C(=O)Nc2cc(c(cc12)n3ccnc3)N(=O)=O	-0.10790539730951958	Lombardo	logHL
C(=O)(NC(=N)N)c1c(n(nc1)c1c2c(ccc1)nccc2)C1CC1	0.3010299956639812	Lombardo	logHL
CN1CCN(CC1)C(=O)OC2N(C(=O)c3nccnc23)c4ccc(Cl)cn4	0.7160033436347992	Lombardo	logHL
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)COC(=O)CCCC(=O)NCCCC[C@@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](CO)NC(=O)[C@H](Cc7c[nH]c8ccccc78)NC(=O)[C@H](Cc9cnc[nH]9)NC(=O)[C@@H]%10CCC(=O)N%10)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N%11CCC[C@H]%11C(=O)NCC(=O)N	0.3053513694466238	Lombardo	logHL
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@@H]1n5cnnn5	1.5440680443502757	Lombardo	logHL
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O	-0.38021124171160564	DDPD	logHL
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O	-0.022276394711152253	DDPD	logHL
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O	-0.37675070960209955	DDPD	logHL
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1	0.47712125471966244	DDPD	logHL
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1	0.4623979978989561	DDPD	logHL
NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O	0.4471580313422192	DDPD	logHL
NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O	0.47712125471966244	DDPD	logHL
NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O	0.9542425094393249	DDPD	logHL
NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O	0.40739090447073156	DDPD	logHL
NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O	0.47712125471966244	DDPD	logHL
CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O	1.0791812460476249	DDPD	logHL
CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=CC=CC=C2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O	0.9294189257142927	DDPD	logHL
CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=CC=CC=C2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O	1.4471580313422192	DDPD	logHL
CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=CC=CC=C2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O	0.9084850188786497	DDPD	logHL
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C	1.2787536009528289	DDPD	logHL
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C	1.0293837776852097	DDPD	logHL
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C	0.8633228601204559	DDPD	logHL
[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O	-0.6989700043360187	DDPD	logHL
[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O	0.3979400086720376	DDPD	logHL
[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O	0.18799048235538993	DDPD	logHL
[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O	0.2304489213782739	DDPD	logHL
[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO	1.0569048513364727	DDPD	logHL
N[C@@H](CCC(N)=O)C(O)=O	0.0	DDPD	logHL
C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	0.8129133566428556	DDPD	logHL
C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	1.2174839442139063	DDPD	logHL
C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	0.8129133566428556	DDPD	logHL
C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	1.4313637641589874	DDPD	logHL
C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	4.890756251918218	DDPD	logHL
C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	1.0413926851582251	DDPD	logHL
NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1	0.414973347970818	DDPD	logHL
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C	1.6434526764861874	DDPD	logHL
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C	-0.6989700043360187	DDPD	logHL
CC1=C(O)C(CO)=C(CO)C=N1	2.6232492903979003	DDPD	logHL
OC(=O)CCCC[C@@H]1CCSS1	-0.6777807052660807	DDPD	logHL
OC(=O)CCCC[C@@H]1CCSS1	-0.6777807052660807	DDPD	logHL
[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC	0.25527250510330607	DDPD	logHL
[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC	0.25527250510330607	DDPD	logHL
COCCCC\C(=N/OCCN)C1=CC=C(C=C1)C(F)(F)F	1.0969100130080565	DDPD	logHL
CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O	0.7781512503836436	DDPD	logHL
CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O	0.9731278535996987	DDPD	logHL
CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O	0.9777236052888477	DDPD	logHL
[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC	0.47712125471966244	DDPD	logHL
[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC	1.130333768495006	DDPD	logHL
[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC	1.6989700043360187	DDPD	logHL
[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC	1.130333768495006	DDPD	logHL
[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC	2.0791812460476247	DDPD	logHL
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO	0.22530928172586284	DDPD	logHL
NCC(CC(O)=O)C1=CC=C(Cl)C=C1	0.7403626894942439	DDPD	logHL
NCC(CC(O)=O)C1=CC=C(Cl)C=C1	0.5740312677277188	DDPD	logHL
NCC(CC(O)=O)C1=CC=C(Cl)C=C1	0.7193312869837266	DDPD	logHL
CC(N)CC1=CC=CC=C1	1.0	DDPD	logHL
CC(N)CC1=CC=CC=C1	1.0969100130080565	DDPD	logHL
CC(N)CC1=CC=CC=C1	0.8450980400142568	DDPD	logHL
CC(N)CC1=CC=CC=C1	1.5314789170422551	DDPD	logHL
CN1CCC[C@H]1C1=CN=CC=C1	0.3010299956639812	DDPD	logHL
OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2	1.146128035678238	DDPD	logHL
OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2	1.2304489213782739	DDPD	logHL
COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1	-1.4771212547196628	DDPD	logHL
COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1	-0.8239087409443188	DDPD	logHL
COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1	0.568201724066995	DDPD	logHL
COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1	-0.8239087409443188	DDPD	logHL
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O	2.0663259253620376	DDPD	logHL
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O	1.9637878273455553	DDPD	logHL
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O	1.255272505103306	DDPD	logHL
CCC(O)(\C=C\Cl)C#C	1.1760912590556813	DDPD	logHL
CCC(O)(\C=C\Cl)C#C	1.7817553746524688	DDPD	logHL
C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O	0.3010299956639812	DDPD	logHL
CC(C)(N)CC1=CC=CC=C1	1.3010299956639813	DDPD	logHL
CC(C)(N)CC1=CC=CC=C1	0.8750612633917001	DDPD	logHL
COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C	0.9030899869919435	DDPD	logHL
COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C	0.7634279935629372	DDPD	logHL
CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1	1.2304489213782739	DDPD	logHL
OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1	1.4771212547196624	DDPD	logHL
OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1	1.4771212547196624	DDPD	logHL
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1	0.3010299956639812	DDPD	logHL
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1	0.9030899869919435	DDPD	logHL
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	0.5440680443502757	DDPD	logHL
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	0.43933269383026263	DDPD	logHL
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	0.3010299956639812	DDPD	logHL
CN1C=NC2=C1C(=O)N(C)C(=O)N2C	0.6989700043360189	DDPD	logHL
CN1C=NC2=C1C(=O)N(C)C(=O)N2C	0.3979400086720376	DDPD	logHL
CN1C=NC2=C1C(=O)N(C)C(=O)N2C	1.3010299956639813	DDPD	logHL
CN1C=NC2=C1C(=O)N(C)C(=O)N2C	0.9030899869919435	DDPD	logHL
CN1C=NC2=C1C(=O)N(C)C(=O)N2C	2.0	DDPD	logHL
CN1C=NC2=C1C(=O)N(C)C(=O)N2C	0.6901960800285137	DDPD	logHL
CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(C)CC1	0.6020599913279624	DDPD	logHL
CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(C)CC1	0.38021124171160603	DDPD	logHL
CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(C)CC1	0.3424226808222063	DDPD	logHL
CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1	0.8750612633917001	DDPD	logHL
CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1	0.9084850188786497	DDPD	logHL
CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1	2.146128035678238	DDPD	logHL
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	1.8325089127062364	DDPD	logHL
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	1.8325089127062364	DDPD	logHL
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	1.8388490907372552	DDPD	logHL
ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2	0.8976270912904415	DDPD	logHL
ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2	1.100370545117563	DDPD	logHL
ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2	1.9822712330395684	DDPD	logHL
ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2	2.0791812460476247	DDPD	logHL
[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1	0.6989700043360189	DDPD	logHL
COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2	1.235528446907549	DDPD	logHL
COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1	0.5440680443502757	DDPD	logHL
COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1	-0.2218487496163564	DDPD	logHL
COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1	0.2787536009528289	DDPD	logHL
CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1	1.5185139398778875	DDPD	logHL
CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1	1.3424226808222062	DDPD	logHL
CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1	1.5185139398778875	DDPD	logHL
CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2	0.6020599913279624	DDPD	logHL
CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2	0.6232492903979004	DDPD	logHL
[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O	1.1319392952104246	DDPD	logHL
[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O	1.187520720836463	DDPD	logHL
[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O	0.9138138523837167	DDPD	logHL
[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C	0.6020599913279624	DDPD	logHL
CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O	0.8129133566428556	DDPD	logHL
CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O	0.5314789170422551	DDPD	logHL
CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O	1.0	DDPD	logHL
CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12	0.0	DDPD	logHL
O=C1[O-][Gd+3]234567[O]=C(C[N]2(CC[N]3(CC([O-]4)=O)CC[N]5(CC(=[O]6)NC)CC(=O)[O-]7)C1)NC	-1.2099495263166484	DDPD	logHL
O=C1[O-][Gd+3]234567[O]=C(C[N]2(CC[N]3(CC([O-]4)=O)CC[N]5(CC(=[O]6)NC)CC(=O)[O-]7)C1)NC	0.1128283466060464	DDPD	logHL
O=C1[O-][Gd+3]234567[O]=C(C[N]2(CC[N]3(CC([O-]4)=O)CC[N]5(CC(=[O]6)NC)CC(=O)[O-]7)C1)NC	0.1643528557844371	DDPD	logHL
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC	0.26717172840301384	DDPD	logHL
[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O	-0.07572071393811836	DDPD	logHL
CC(C)C[C@H](CN)CC(O)=O	0.7993405494535817	DDPD	logHL
CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1	0.9542425094393249	DDPD	logHL
NC1=CC(O)=C(C=C1)C(O)=O	-0.21467016498923297	DDPD	logHL
[H][C@@](OC1=CC=CC=C1OCC)(C1=CC=CC=C1)[C@@]1([H])CNCCO1	1.0	DDPD	logHL
CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1	-0.09691001300805639	DDPD	logHL
CCC(C)C1(CC)C(=O)NC(=O)NC1=O	2.0	DDPD	logHL
CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1	1.6532125137753437	DDPD	logHL
CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1	1.4771212547196624	DDPD	logHL
CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1	1.724275869600789	DDPD	logHL
CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O	1.5440680443502757	DDPD	logHL
CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O	1.7853298350107671	DDPD	logHL
NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1	1.2041199826559248	DDPD	logHL
COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1	0.8450980400142568	DDPD	logHL
COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1	0.25527250510330607	DDPD	logHL
NC1=CC(C(O)=O)=C(O)C=C1	0.9777236052888477	DDPD	logHL
NC1=CC(C(O)=O)=C(O)C=C1	1.2430380486862944	DDPD	logHL
[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C	1.5563025007672873	DDPD	logHL
ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1	0.4913616938342727	DDPD	logHL
[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC	1.8195439355418688	DDPD	logHL
NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1	1.3424226808222062	DDPD	logHL
O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1	1.3424226808222062	DDPD	logHL
O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1	1.0969100130080565	DDPD	logHL
O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1	1.2253092817258628	DDPD	logHL
[H][C@@]12[C@@H](C)C3=CC=CC(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O	1.146128035678238	DDPD	logHL
N[C@@H]1CONC1=O	1.0	DDPD	logHL
CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C	0.8692317197309762	DDPD	logHL
COCCC1=CC=C(OCC(O)CNC(C)C)C=C1	0.6989700043360189	DDPD	logHL
COCCC1=CC=C(OCC(O)CNC(C)C)C=C1	0.5563025007672873	DDPD	logHL
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	-0.05060999335508721	DDPD	logHL
CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1	0.7781512503836436	DDPD	logHL
CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1	0.7781512503836436	DDPD	logHL
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C	0.5185139398778874	DDPD	logHL
[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2	1.3222192947339193	DDPD	logHL
[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2	1.130333768495006	DDPD	logHL
[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2	1.3222192947339193	DDPD	logHL
[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2	1.541579243946581	DDPD	logHL
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O	0.17609125905568124	DDPD	logHL
CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O	1.0969100130080565	DDPD	logHL
CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O	1.0334237554869496	DDPD	logHL
COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1	0.6720978579357175	DDPD	logHL
CN1C2=C(NC=N2)C(=O)N(C)C1=O	0.8573324964312685	DDPD	logHL
C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)C1=CC=CC2=C1NCC(C)C2	-0.3979400086720376	DDPD	logHL
CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C	0.8450980400142568	DDPD	logHL
CCN(CC)CC(=O)NC1=C(C)C=CC=C1C	0.24303804868629444	DDPD	logHL
CCN(CC)CC(=O)NC1=C(C)C=CC=C1C	0.47712125471966244	DDPD	logHL
CCN(CC)CC(=O)NC1=C(C)C=CC=C1C	0.2041199826559248	DDPD	logHL
NCCC(O)(P(O)(O)=O)P(O)(O)=O	1.4471580313422192	DDPD	logHL
[H]C(=O)[C@H](O)[C@@H](O)[C@]([H])(O[C@@]1([H])O[C@H](CO)[C@@]([H])(O[C@H]2O[C@H](C)[C@@H](N[C@@]3([H])C=C(CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	0.3010299956639812	DDPD	logHL
[H]C(=O)[C@H](O)[C@@H](O)[C@]([H])(O[C@@]1([H])O[C@H](CO)[C@@]([H])(O[C@H]2O[C@H](C)[C@@H](N[C@@]3([H])C=C(CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	0.43136376415898736	DDPD	logHL
COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1	0.6989700043360189	DDPD	logHL
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F	-0.12493873660829995	DDPD	logHL
CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1	0.6334684555795865	DDPD	logHL
CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1	0.724275869600789	DDPD	logHL
CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1	1.3010299956639813	DDPD	logHL
CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1	0.7160033436347992	DDPD	logHL
[H][C@](C)(NC(=O)[C@@]([H])(NC(=O)C1=NC(=NC(N)=C1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@]([H])(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CNC=N1)[C@@H](O)[C@H](C)C(=O)N[C@]([H])(C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCC[S+](C)C)[C@@]([H])(C)O	0.5910646070264992	DDPD	logHL
OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl	0.04139268515822508	DDPD	logHL
CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1	0.5440680443502757	DDPD	logHL
CN(CC1=CC2=C(NC(C)=NC2=O)C=C1)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	2.146128035678238	DDPD	logHL
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]	1.3979400086720377	DDPD	logHL
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]	1.3979400086720377	DDPD	logHL
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O	0.6020599913279624	DDPD	logHL
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O	0.3010299956639812	DDPD	logHL
CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C	0.25527250510330607	DDPD	logHL
CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C	0.7403626894942439	DDPD	logHL
CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C	0.3424226808222063	DDPD	logHL
CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C	0.43136376415898736	DDPD	logHL
CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C	0.9084850188786497	DDPD	logHL
CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C	0.4913616938342727	DDPD	logHL
NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2	0.3222192947339193	DDPD	logHL
[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C	1.2304489213782739	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1F)C(O)=O	0.146128035678238	DDPD	logHL
NC[C@H]1CC[C@@H](CC1)C(O)=O	0.47712125471966244	DDPD	logHL
NC[C@H]1CC[C@@H](CC1)C(O)=O	0.36172783601759284	DDPD	logHL
[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O	0.6020599913279624	DDPD	logHL
[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O	0.5797835966168101	DDPD	logHL
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]	1.4771212547196624	DDPD	logHL
CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1	0.8450980400142568	DDPD	logHL
[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=C2C=CC=C1)C(=O)OC	1.5440680443502757	DDPD	logHL
NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12	1.5563025007672873	DDPD	logHL
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O	1.3424226808222062	DDPD	logHL
CCCC(CCC)C(O)=O	1.146128035678238	DDPD	logHL
CCCC(CCC)C(O)=O	0.9912260756924949	DDPD	logHL
CCCC(CCC)C(O)=O	1.0791812460476249	DDPD	logHL
CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12	0.47712125471966244	DDPD	logHL
CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12	0.5440680443502757	DDPD	logHL
CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12	0.5563025007672873	DDPD	logHL
CC(=O)NC1=CC=C(O)C=C1	0.3979400086720376	DDPD	logHL
CC(=O)NC1=CC=C(O)C=C1	0.7781512503836436	DDPD	logHL
CC(=O)NC1=CC=C(O)C=C1	0.3979400086720376	DDPD	logHL
COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1	1.6812412373755872	DDPD	logHL
COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1	1.5314789170422551	DDPD	logHL
[H][C@]12C=C[C@H](O)[C@@H]3OC4=C5C(C[C@H]1N(C)CC[C@@]235)=CC=C4OC	0.47712125471966244	DDPD	logHL
[H][C@]12C=C[C@H](O)[C@@H]3OC4=C5C(C[C@H]1N(C)CC[C@@]235)=CC=C4OC	0.47712125471966244	DDPD	logHL
[H][C@]12C=C[C@H](O)[C@@H]3OC4=C5C(C[C@H]1N(C)CC[C@@]235)=CC=C4OC	0.6020599913279624	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O	-0.017728766960431602	DDPD	logHL
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O	-0.2596373105057561	DDPD	logHL
CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12	1.3918169236132487	DDPD	logHL
CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12	1.2304489213782739	DDPD	logHL
CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O	0.04139268515822508	DDPD	logHL
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O	0.3979400086720376	DDPD	logHL
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O	1.0606978403536116	DDPD	logHL
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O	0.38021124171160603	DDPD	logHL
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O	0.36172783601759284	DDPD	logHL
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O	0.0	DDPD	logHL
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O	0.8388490907372553	DDPD	logHL
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O	0.6532125137753437	DDPD	logHL
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O	1.3010299956639813	DDPD	logHL
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O	1.1760912590556813	DDPD	logHL
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O	1.3222192947339193	DDPD	logHL
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O	0.146128035678238	DDPD	logHL
CC[C@@H](CO)NCCN[C@@H](CC)CO	0.5440680443502757	DDPD	logHL
CC[C@@H](CO)NCCN[C@@H](CC)CO	0.9030899869919435	DDPD	logHL
CC[C@@H](CO)NCCN[C@@H](CC)CO	0.4913616938342727	DDPD	logHL
CN(C)C(=N)NC(N)=N	1.24551266781415	DDPD	logHL
CN(C)C(=N)NC(N)=N	0.2304489213782739	DDPD	logHL
[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N+]2(C)C(C)C	0.21484384804769785	DDPD	logHL
CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	1.4913616938342726	DDPD	logHL
CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2	1.5198279937757189	DDPD	logHL
CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1	0.785329835010767	DDPD	logHL
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C	-0.12493873660829995	DDPD	logHL
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C	0.47712125471966244	DDPD	logHL
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C	-0.23657200643706275	DDPD	logHL
NC(=O)C1=NC=CN=C1	0.9777236052888477	DDPD	logHL
OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	0.919078092376074	DDPD	logHL
OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	0.9740509027928773	DDPD	logHL
COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1OC(C)=O	0.5740312677277188	DDPD	logHL
COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1OC(C)=O	0.8750612633917001	DDPD	logHL
COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1OC(C)=O	0.5314789170422551	DDPD	logHL
COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1OC(C)=O	0.6434526764861874	DDPD	logHL
COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1OC(C)=O	0.9542425094393249	DDPD	logHL
COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1OC(C)=O	0.8750612633917001	DDPD	logHL
COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1OC(C)=O	0.7481880270062004	DDPD	logHL
COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N(C)CCCNC(=O)C1CCCO1	0.6812412373755872	DDPD	logHL
CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O	1.505149978319906	DDPD	logHL
NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1	0.17609125905568124	DDPD	logHL
NC1=NC(=S)C2=C(N1)N=CN2	-0.8750612633917011	DDPD	logHL
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO	0.26717172840301384	DDPD	logHL
C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(=O)O)\C2=CSC([NH3+])=N2)C(=O)N1S([O-])(=O)=O	0.2304489213782739	DDPD	logHL
C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(=O)O)\C2=CSC([NH3+])=N2)C(=O)N1S([O-])(=O)=O	0.7283537820212285	DDPD	logHL
C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(=O)O)\C2=CSC([NH3+])=N2)C(=O)N1S([O-])(=O)=O	0.3222192947339193	DDPD	logHL
C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(=O)O)\C2=CSC([NH3+])=N2)C(=O)N1S([O-])(=O)=O	0.17609125905568124	DDPD	logHL
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1	0.8450980400142568	DDPD	logHL
[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC	1.5520595341878844	DDPD	logHL
[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC	1.6232492903979006	DDPD	logHL
[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC	1.414973347970818	DDPD	logHL
[H][C@]1(NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O	1.6020599913279623	DDPD	logHL
CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12	1.0	DDPD	logHL
O.O[Al](O)O.O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@](COS(=O)(=O)O[Al](O)O)(O[C@H]2O[C@H](COS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@H]2OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O	1.1139433523068367	DDPD	logHL
CC1CN(CCN1)C1=C(F)C(C)=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O	0.9637878273455552	DDPD	logHL
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]	1.6020599913279623	DDPD	logHL
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]	1.4727564493172123	DDPD	logHL
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]	1.640481436970422	DDPD	logHL
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]	1.3873898263387294	DDPD	logHL
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]	0.9731278535996987	DDPD	logHL
NC1=NC(=O)N(C[C@@H](CO)OCP(O)(O)=O)C=C1	0.36172783601759284	DDPD	logHL
NC1=NC(=O)N(C[C@@H](CO)OCP(O)(O)=O)C=C1	0.414973347970818	DDPD	logHL
CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1	1.1760912590556813	DDPD	logHL
CCCC(C)(COC(N)=O)COC(N)=O	1.0	DDPD	logHL
CCCC(C)(COC(N)=O)COC(N)=O	1.146128035678238	DDPD	logHL
[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1	0.4623979978989561	DDPD	logHL
[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1	0.43136376415898736	DDPD	logHL
[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1	0.8750612633917001	DDPD	logHL
[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1	0.568201724066995	DDPD	logHL
[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1	0.3424226808222063	DDPD	logHL
[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1	0.47712125471966244	DDPD	logHL
[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1	-0.24667233334138827	DDPD	logHL
[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1	0.15126767533065014	DDPD	logHL
[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1	-0.08618614761628333	DDPD	logHL
[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2	1.591064607026499	DDPD	logHL
CC(N)COC1=C(C)C=CC=C1C	0.9956351945975499	DDPD	logHL
C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1	0.3979400086720376	DDPD	logHL
CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC	1.6020599913279623	DDPD	logHL
CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC	1.5314789170422551	DDPD	logHL
NC1=C2CCCCC2=NC2=CC=CC=C12	0.5185139398778874	DDPD	logHL
NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1	0.6283889300503115	DDPD	logHL
NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1	0.4960065988800358	DDPD	logHL
NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1	0.4913616938342727	DDPD	logHL
NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1	0.6334684555795865	DDPD	logHL
OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1	1.0791812460476249	DDPD	logHL
CNC[C@H](O)C1=CC(O)=CC=C1	-1.0791812460476249	DDPD	logHL
CNC[C@H](O)C1=CC(O)=CC=C1	0.3979400086720376	DDPD	logHL
[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	1.6232492903979006	DDPD	logHL
[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	2.0086001717619175	DDPD	logHL
[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	1.5797835966168101	DDPD	logHL
CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O	0.8129133566428556	DDPD	logHL
COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C	0.11394335230683679	DDPD	logHL
[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	-0.3010299956639812	DDPD	logHL
[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.9444826721501687	DDPD	logHL
[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.7558748556724915	DDPD	logHL
[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	-0.3010299956639812	DDPD	logHL
CCCC(C)(COC(N)=O)COC(=O)NC(C)C	0.3010299956639812	DDPD	logHL
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	1.5740312677277188	DDPD	logHL
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	-0.6812412373755878	DDPD	logHL
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	-1.0791812460476249	DDPD	logHL
OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O	2.164352855784437	DDPD	logHL
OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O	1.0413926851582251	DDPD	logHL
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C	1.0413926851582251	DDPD	logHL
CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1	0.785329835010767	DDPD	logHL
CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12	1.0492180226701815	DDPD	logHL
CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12	1.212187604403958	DDPD	logHL
CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12	1.550839605065785	DDPD	logHL
CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12	1.400537989391946	DDPD	logHL
CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12	1.0969100130080565	DDPD	logHL
CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12	1.0791812460476249	DDPD	logHL
CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12	1.0791812460476249	DDPD	logHL
CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2	0.6020599913279624	DDPD	logHL
CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC	0.7403626894942439	DDPD	logHL
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O	-0.3010299956639812	DDPD	logHL
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O	-0.03778856088939965	DDPD	logHL
CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1	0.5440680443502757	DDPD	logHL
CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1	0.5440680443502757	DDPD	logHL
CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1	0.5910646070264992	DDPD	logHL
CCCN[C@H]1CCC2=C(C1)SC(N)=N2	1.0644579892269184	DDPD	logHL
CCCN[C@H]1CCC2=C(C1)SC(N)=N2	1.0934216851622351	DDPD	logHL
CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1	0.11394335230683679	DDPD	logHL
CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1	0.7403626894942439	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O	0.146128035678238	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O	-0.3010299956639812	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O	0.6020599913279624	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O	-0.07572071393811836	DDPD	logHL
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	0.8129133566428556	DDPD	logHL
CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12	0.8976270912904415	DDPD	logHL
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O	0.11394335230683679	DDPD	logHL
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O	1.0492180226701815	DDPD	logHL
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O	0.4471580313422192	DDPD	logHL
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O	1.0043213737826426	DDPD	logHL
COC(=O)C(C1CCCCN1)C1=CC=CC=C1	0.5440680443502757	DDPD	logHL
COC(=O)C(C1CCCCN1)C1=CC=CC=C1	0.38021124171160603	DDPD	logHL
COC(=O)C(C1CCCCN1)C1=CC=CC=C1	0.3222192947339193	DDPD	logHL
COC(=O)C(C1CCCCN1)C1=CC=CC=C1	0.38021124171160603	DDPD	logHL
COC(=O)C(C1CCCCN1)C1=CC=CC=C1	0.3222192947339193	DDPD	logHL
COC(=O)C(C1CCCCN1)C1=CC=CC=C1	0.7781512503836436	DDPD	logHL
COC(=O)C(C1CCCCN1)C1=CC=CC=C1	0.5563025007672873	DDPD	logHL
COC(=O)C(C1CCCCN1)C1=CC=CC=C1	0.6812412373755872	DDPD	logHL
COC1=C(OCC(O)COC(N)=O)C=CC=C1	0.05690485133647256	DDPD	logHL
COC1=C(OCC(O)COC(N)=O)C=CC=C1	0.09342168516223506	DDPD	logHL
CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1	0.414973347970818	DDPD	logHL
CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1	0.3979400086720376	DDPD	logHL
CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1	0.2304489213782739	DDPD	logHL
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)C1=C(O)C=C(C)N=C1)C1=CC=C(O)C=C1)C(O)=O	0.7323937598229685	DDPD	logHL
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F	-0.6020599913279624	DDPD	logHL
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F	0.146128035678238	DDPD	logHL
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F	0.3222192947339193	DDPD	logHL
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1	0.9542425094393249	DDPD	logHL
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1	0.9030899869919435	DDPD	logHL
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1	0.9542425094393249	DDPD	logHL
NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F	0.9294189257142927	DDPD	logHL
OC1=NC=NC2=C1C=NN2	0.17609125905568124	DDPD	logHL
OC1=NC=NC2=C1C=NN2	0.07918124604762482	DDPD	logHL
OC1=NC=NC2=C1C=NN2	1.380211241711606	DDPD	logHL
OC1=NC=NC2=C1C=NN2	-0.09691001300805639	DDPD	logHL
[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1	0.2787536009528289	DDPD	logHL
[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1	0.25527250510330607	DDPD	logHL
COCC1=C(C2=CC=C(F)C=C2)C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)=C(C(C)C)N=C1C(C)C	0.25527250510330607	DDPD	logHL
COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC	0.9822712330395684	DDPD	logHL
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F	0.0	DDPD	logHL
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C	0.3632985230168231	DDPD	logHL
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C	1.1760912590556813	DDPD	logHL
[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	1.0086001717619175	DDPD	logHL
[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.7481880270062004	DDPD	logHL
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=C(C=C3OCOC3=C1)[C@H]2O[C@]1([H])O[C@]2([H])CO[C@H](O[C@@]2([H])[C@H](O)[C@H]1O)C1=CC=CS1	1.2041199826559248	DDPD	logHL
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O	-1.3010299956639813	DDPD	logHL
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O	0.3979400086720376	DDPD	logHL
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O	1.5185139398778875	DDPD	logHL
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O	1.5563025007672873	DDPD	logHL
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O	0.3979400086720376	DDPD	logHL
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O	0.5440680443502757	DDPD	logHL
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O	0.9084850188786497	DDPD	logHL
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O	0.6766936096248666	DDPD	logHL
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O	1.380211241711606	DDPD	logHL
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O	0.6627578316815741	DDPD	logHL
N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1	0.7481880270062004	DDPD	logHL
CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1	-0.045757490560675115	DDPD	logHL
CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1	0.0	DDPD	logHL
FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12	-1.6320232147054061	DDPD	logHL
FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12	-0.6228152129185824	DDPD	logHL
FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12	0.3489535479811633	DDPD	logHL
FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12	0.22831479186558895	DDPD	logHL
FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12	0.2787536009528289	DDPD	logHL
CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1	-0.9652378937407894	DDPD	logHL
CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1	0.6020599913279624	DDPD	logHL
CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1	0.9542425094393249	DDPD	logHL
CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1	0.8976270912904415	DDPD	logHL
CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2	1.3010299956639813	DDPD	logHL
CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2	1.3521825181113625	DDPD	logHL
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1	0.3979400086720376	DDPD	logHL
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1	0.3010299956639812	DDPD	logHL
CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12	1.2041199826559248	DDPD	logHL
COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C	0.7403626894942439	DDPD	logHL
COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C	0.8195439355418687	DDPD	logHL
OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1	0.3979400086720376	DDPD	logHL
OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1	0.6989700043360189	DDPD	logHL
OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1	0.7075701760979364	DDPD	logHL
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1	0.6532125137753437	DDPD	logHL
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1	0.7075701760979364	DDPD	logHL
[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12	1.0413926851582251	DDPD	logHL
[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12	1.1613680022349748	DDPD	logHL
[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12	1.146128035678238	DDPD	logHL
[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12	1.0413926851582251	DDPD	logHL
CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O	1.8260748027008264	DDPD	logHL
[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1	0.6020599913279624	DDPD	logHL
[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1	1.4842998393467859	DDPD	logHL
OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1	0.6127838567197355	DDPD	logHL
OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1	0.6989700043360189	DDPD	logHL
CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1	1.6812412373755872	DDPD	logHL
CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1	2.0791812460476247	DDPD	logHL
CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1	2.380211241711606	DDPD	logHL
CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O	0.2041199826559248	DDPD	logHL
CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1	0.919078092376074	DDPD	logHL
CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1	1.0791812460476249	DDPD	logHL
CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2	1.3979400086720377	DDPD	logHL
CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2	1.0413926851582251	DDPD	logHL
CC(N)C12CC3CC(CC(C3)C1)C2	1.4393326938302626	DDPD	logHL
CC(N)C12CC3CC(CC(C3)C1)C2	1.505149978319906	DDPD	logHL
CC(N)C12CC3CC(CC(C3)C1)C2	1.505149978319906	DDPD	logHL
CC(N)C12CC3CC(CC(C3)C1)C2	1.4065401804339552	DDPD	logHL
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O	0.3979400086720376	DDPD	logHL
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O	1.7634279935629373	DDPD	logHL
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O	0.38021124171160603	DDPD	logHL
NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O	0.47712125471966244	DDPD	logHL
NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O	0.6020599913279624	DDPD	logHL
NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O	0.6020599913279624	DDPD	logHL
OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2	1.469822015978163	DDPD	logHL
OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2	1.4471580313422192	DDPD	logHL
OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2	1.08278537031645	DDPD	logHL
CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F	1.0413926851582251	DDPD	logHL
CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F	1.0492180226701815	DDPD	logHL
[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC	0.4014005407815441	DDPD	logHL
BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12	0.47712125471966244	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O	-0.1549019599857432	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O	-0.05551732784983137	DDPD	logHL
[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC	0.3010299956639812	DDPD	logHL
[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC	1.5440680443502757	DDPD	logHL
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1	1.0413926851582251	DDPD	logHL
CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1	1.1760912590556813	DDPD	logHL
CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1	1.2430380486862944	DDPD	logHL
CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1	1.3560258571931227	DDPD	logHL
CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1	1.806179973983887	DDPD	logHL
CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1	1.990782691803138	DDPD	logHL
CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1	0.7993405494535817	DDPD	logHL
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1	0.3979400086720376	DDPD	logHL
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1	0.38021124171160603	DDPD	logHL
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	0.3010299956639812	DDPD	logHL
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	0.36172783601759284	DDPD	logHL
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	0.07918124604762482	DDPD	logHL
CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N	-0.5528419686577808	DDPD	logHL
CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N	0.4623979978989561	DDPD	logHL
CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N	0.38021124171160603	DDPD	logHL
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O	0.04139268515822508	DDPD	logHL
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O	0.11394335230683679	DDPD	logHL
NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1	1.2041199826559248	DDPD	logHL
NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1	0.5563025007672873	DDPD	logHL
COC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5C	0.505149978319906	DDPD	logHL
COC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5C	0.6532125137753437	DDPD	logHL
COC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5C	0.6989700043360189	DDPD	logHL
COC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5C	0.7403626894942439	DDPD	logHL
CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F	0.7781512503836436	DDPD	logHL
CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F	0.8920946026904804	DDPD	logHL
CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F	0.9084850188786497	DDPD	logHL
CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1	0.17609125905568124	DDPD	logHL
CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1	0.6989700043360189	DDPD	logHL
CN\C(NCCSCC1=C(C)NC=N1)=N\C#N	0.3424226808222063	DDPD	logHL
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1	1.4082399653118496	DDPD	logHL
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1	1.3159703454569178	DDPD	logHL
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1	1.845098040014257	DDPD	logHL
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1	1.5440680443502757	DDPD	logHL
CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1	0.6020599913279624	DDPD	logHL
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2	0.7781512503836436	DDPD	logHL
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2	2.255272505103306	DDPD	logHL
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2	0.8129133566428556	DDPD	logHL
NCCCCCC(O)=O	0.3010299956639812	DDPD	logHL
[H][C@]12CCCC[C@]11CCN(C)[C@H]2CC2=C1C=C(OC)C=C2	0.5314789170422551	DDPD	logHL
[H][C@]12CCCC[C@]11CCN(C)[C@H]2CC2=C1C=C(OC)C=C2	1.469822015978163	DDPD	logHL
[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]	-0.3010299956639812	DDPD	logHL
[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]	2.0791812460476247	DDPD	logHL
CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2	1.0	DDPD	logHL
[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O	0.7781512503836436	DDPD	logHL
[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O	1.0	DDPD	logHL
[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O	1.3010299956639813	DDPD	logHL
[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O	-0.585026652029182	DDPD	logHL
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN	1.3979400086720377	DDPD	logHL
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN	1.4313637641589874	DDPD	logHL
CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2	0.6720978579357175	DDPD	logHL
CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O	1.3010299956639813	DDPD	logHL
[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1	-0.36653154442041347	DDPD	logHL
[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1	1.2253092817258628	DDPD	logHL
[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1	2.5921767573958667	DDPD	logHL
[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1	-0.494850021680094	DDPD	logHL
[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1	1.2304489213782739	DDPD	logHL
[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1	2.5921767573958667	DDPD	logHL
[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1	1.7702627381705933	DDPD	logHL
OC(=O)P(O)(O)=O	0.7558748556724915	DDPD	logHL
OC(=O)P(O)(O)=O	0.6720978579357175	DDPD	logHL
COCCOC1=CC2=C(C=C1OCCOC)C(NC1=CC(=CC=C1)C#C)=NC=N2	0.8129133566428556	DDPD	logHL
ClCCN(CCCl)P1(=O)NCCCO1	0.9030899869919435	DDPD	logHL
CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1	0.8750612633917001	DDPD	logHL
[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O	0.2304489213782739	DDPD	logHL
[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O	0.13033376849500614	DDPD	logHL
OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	0.6730209071288962	DDPD	logHL
OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	0.5622928644564748	DDPD	logHL
OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	0.5797835966168101	DDPD	logHL
[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O	-0.6542996094165572	DDPD	logHL
[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O	0.2372085050255714	DDPD	logHL
[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O	0.2304489213782739	DDPD	logHL
CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1	2.1702617153949575	DDPD	logHL
CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1	2.7024305364455254	DDPD	logHL
CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12	1.414973347970818	DDPD	logHL
CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12	1.591064607026499	DDPD	logHL
CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12	1.4771212547196624	DDPD	logHL
[H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(C[C@H]5C[N@](C[C@](O)(CC)C5)CCC5=C4NC4=CC=CC=C54)C(=O)OC)N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC	-1.0791812460476249	DDPD	logHL
[H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(C[C@H]5C[N@](C[C@](O)(CC)C5)CCC5=C4NC4=CC=CC=C54)C(=O)OC)N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC	0.36172783601759284	DDPD	logHL
[H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(C[C@H]5C[N@](C[C@](O)(CC)C5)CCC5=C4NC4=CC=CC=C54)C(=O)OC)N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC	1.9294189257142926	DDPD	logHL
[H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(C[C@H]5C[N@](C[C@](O)(CC)C5)CCC5=C4NC4=CC=CC=C54)C(=O)OC)N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC	1.9395192526186185	DDPD	logHL
[H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(C[C@H]5C[N@](C[C@](O)(CC)C5)CCC5=C4NC4=CC=CC=C54)C(=O)OC)N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC	1.3617278360175928	DDPD	logHL
[H][C@@]1(CCC2=CC=CC=C2N(CC(O)=O)C1=O)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC	1.3483048630481607	DDPD	logHL
[H][C@@]1(CCC2=CC=CC=C2N(CC(O)=O)C1=O)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC	1.021189299069938	DDPD	logHL
[H][C@@]1(CCC2=CC=CC=C2N(CC(O)=O)C1=O)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC	1.3424226808222062	DDPD	logHL
FC1=CNC(=O)NC1=O	1.3010299956639813	DDPD	logHL
FC1=CNC(=O)NC1=O	-0.9208187539523752	DDPD	logHL
CN(C)C(=O)OC1=C[N+](C)=CC=C1	0.47712125471966244	DDPD	logHL
CN(C)C(=O)OC1=C[N+](C)=CC=C1	0.17609125905568124	DDPD	logHL
OC(=O)CCCCCCCC(O)=O	-0.12493873660829995	DDPD	logHL
OC(=O)CCCCCCCC(O)=O	1.0791812460476249	DDPD	logHL
CCCC1=CC(=O)NC(=S)N1	0.11394335230683679	DDPD	logHL
CC(=O)NO	0.8750612633917001	DDPD	logHL
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O	0.724275869600789	DDPD	logHL
NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1	1.5622928644564746	DDPD	logHL
FC(F)(F)C(F)(F)C(F)(F)F	-1.6989700043360187	DDPD	logHL
OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	1.3010299956639813	DDPD	logHL
OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	0.8512583487190752	DDPD	logHL
OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	1.462397997898956	DDPD	logHL
OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	1.3010299956639813	DDPD	logHL
OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	0.8512583487190752	DDPD	logHL
[H][C@]1(OC(=C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO	0.2304489213782739	DDPD	logHL
COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1	0.6989700043360189	DDPD	logHL
COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1	0.6127838567197355	DDPD	logHL
[H][C@@]12CC3=C(C(O)=C(NC(=O)CNC(C)(C)C)C=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2	1.6812412373755872	DDPD	logHL
CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1	0.6127838567197355	DDPD	logHL
CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	0.8129133566428556	DDPD	logHL
CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	1.0606978403536116	DDPD	logHL
CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	0.5118833609788743	DDPD	logHL
CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	0.2041199826559248	DDPD	logHL
CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	0.3010299956639812	DDPD	logHL
CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	1.7160033436347992	DDPD	logHL
CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	0.5910646070264992	DDPD	logHL
NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12	1.5740312677277188	DDPD	logHL
NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12	1.1613680022349748	DDPD	logHL
NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12	1.503790683057181	DDPD	logHL
NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12	1.1760912590556813	DDPD	logHL
COC1=CC2=C(C=C1OC)[C@@H](CC1=CC(OC)=C(OC)C=C1)[N@@+](C)(CCC(=O)OCCCCCOC(=O)CC[N@@+]1(C)CCC3=C(C=C(OC)C(OC)=C3)[C@H]1CC1=CC(OC)=C(OC)C=C1)CC2	-0.435728569561437	DDPD	logHL
COC1=CC2=C(C=C1OC)[C@@H](CC1=CC(OC)=C(OC)C=C1)[N@@+](C)(CCC(=O)OCCCCCOC(=O)CC[N@@+]1(C)CCC3=C(C=C(OC)C(OC)=C3)[C@H]1CC1=CC(OC)=C(OC)C=C1)CC2	-0.37675070960209955	DDPD	logHL
[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O	-0.08354605145007493	DDPD	logHL
[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O	0.10551018476997394	DDPD	logHL
[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O	-0.24412514432750865	DDPD	logHL
CO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS(O)(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O	1.2855573090077739	DDPD	logHL
[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H])[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=C2C=CC=C1)C(=O)OC	-0.2340832060333682	DDPD	logHL
[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H])[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=C2C=CC=C1)C(=O)OC	-0.05387538078285477	DDPD	logHL
[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H])[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=C2C=CC=C1)C(=O)OC	1.2787536009528289	DDPD	logHL
[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H])[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=C2C=CC=C1)C(=O)OC	1.8260748027008264	DDPD	logHL
CC(C)NCC(O)COC1=CC=CC2=C1C=CC=C2	0.9030899869919435	DDPD	logHL
CC(C)NCC(O)COC1=CC=CC2=C1C=CC=C2	0.6532125137753437	DDPD	logHL
CC(C)NCC(O)COC1=CC=CC2=C1C=CC=C2	0.5314789170422551	DDPD	logHL
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1	0.47712125471966244	DDPD	logHL
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1	0.36172783601759284	DDPD	logHL
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1	0.6127838567197355	DDPD	logHL
CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1	0.47712125471966244	DDPD	logHL
CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1	0.35024801833416286	DDPD	logHL
CCNC(C)CC1=CC=CC(=C1)C(F)(F)F	1.3010299956639813	DDPD	logHL
ClC1=CC=CC(Cl)=C1NC1=NCCN1	-0.3010299956639812	DDPD	logHL
ClC1=CC=CC(Cl)=C1NC1=NCCN1	0.8808135922807914	DDPD	logHL
CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O	0.4623979978989561	DDPD	logHL
CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O	0.3979400086720376	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)C1=CC=CC=C1)C(O)=O	0.04139268515822508	DDPD	logHL
CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(N)(=O)=O	0.8692317197309762	DDPD	logHL
C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1	0.7481880270062004	DDPD	logHL
C[N+](C)(C)C[C@H](O)CC([O-])=O	1.2405492482825997	DDPD	logHL
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O	1.5622928644564746	DDPD	logHL
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O	1.0969100130080565	DDPD	logHL
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O	1.0413926851582251	DDPD	logHL
CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O	0.17609125905568124	DDPD	logHL
OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl	0.3010299956639812	DDPD	logHL
OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl	1.4683473304121573	DDPD	logHL
OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl	0.146128035678238	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	0.8920946026904804	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	1.146128035678238	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	1.0334237554869496	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	0.7781512503836436	DDPD	logHL
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC	0.25527250510330607	DDPD	logHL
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1	1.021189299069938	DDPD	logHL
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1	1.3424226808222062	DDPD	logHL
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1	1.0	DDPD	logHL
NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1N	0.8750612633917001	DDPD	logHL
[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C	1.0	DDPD	logHL
[Gd+3].CC(O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1	-0.6989700043360187	DDPD	logHL
[Gd+3].CC(O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1	0.22184874961635725	DDPD	logHL
[Gd+3].CC(O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1	0.2041199826559248	DDPD	logHL
CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1	0.6434526764861874	DDPD	logHL
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O	0.3010299956639812	DDPD	logHL
CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1	0.6532125137753437	DDPD	logHL
CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O	1.3979400086720377	DDPD	logHL
CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O	1.7520484478194385	DDPD	logHL
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C	-0.42596873227228116	DDPD	logHL
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C	1.6989700043360187	DDPD	logHL
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C	1.3147096929551738	DDPD	logHL
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C	2.760965012515506	DDPD	logHL
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C	1.4014005407815442	DDPD	logHL
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C	2.8701697211364405	DDPD	logHL
CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC	1.0681858617461617	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O	-0.10605339244792636	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O	-0.1549019599857432	DDPD	logHL
CCN(CC)CCCC(C)NC1=CC=NC2=CC(Cl)=CC=C12	2.61066016308988	DDPD	logHL
CCN(CC)CCCC(C)NC1=CC=NC2=CC(Cl)=CC=C12	2.5563025007672873	DDPD	logHL
CCN(CC)CCCC(C)NC1=CC=NC2=CC(Cl)=CC=C12	2.7558748556724915	DDPD	logHL
[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1	1.255272505103306	DDPD	logHL
[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1	1.5563025007672873	DDPD	logHL
[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1	1.7323937598229686	DDPD	logHL
[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1	0.6812412373755872	DDPD	logHL
[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1	0.6812412373755872	DDPD	logHL
CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1	1.0413926851582251	DDPD	logHL
CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1	1.0	DDPD	logHL
CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1	1.2671717284030137	DDPD	logHL
CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1	1.0	DDPD	logHL
CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1	0.3222192947339193	DDPD	logHL
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21	1.568201724066995	DDPD	logHL
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1	1.255272505103306	DDPD	logHL
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1	1.6020599913279623	DDPD	logHL
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1	1.3424226808222062	DDPD	logHL
[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.38021124171160603	DDPD	logHL
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)OC[C@]12C	-0.2596373105057561	DDPD	logHL
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)OC[C@]12C	0.9542425094393249	DDPD	logHL
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1	0.6127838567197355	DDPD	logHL
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1	1.1583624920952498	DDPD	logHL
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1	1.307496037913213	DDPD	logHL
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1	1.089905111439398	DDPD	logHL
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	-0.769551078621726	DDPD	logHL
FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1	1.806179973983887	DDPD	logHL
FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1	1.6766936096248666	DDPD	logHL
OC(=O)C1=CN=CC=C1	-0.6989700043360187	DDPD	logHL
OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2	1.6812412373755872	DDPD	logHL
OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2	1.968482948553935	DDPD	logHL
NCCCC(O)(P(O)(O)=O)P(O)(O)=O	4.936513742478893	DDPD	logHL
NCCCC(O)(P(O)(O)=O)P(O)(O)=O	0.0	DDPD	logHL
[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12	0.7160033436347992	DDPD	logHL
[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12	0.6020599913279624	DDPD	logHL
C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1	0.3424226808222063	DDPD	logHL
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.3010299956639812	DDPD	logHL
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.3010299956639812	DDPD	logHL
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.4623979978989561	DDPD	logHL
CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1	1.3891660843645324	DDPD	logHL
NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1	0.26717172840301384	DDPD	logHL
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1	1.5440680443502757	DDPD	logHL
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1	0.04139268515822508	DDPD	logHL
CC(C)CC(NC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O	-1.0	DDPD	logHL
CC(C)CC(NC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O	-0.38021124171160564	DDPD	logHL
CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O	0.06069784035361165	DDPD	logHL
CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O	0.146128035678238	DDPD	logHL
C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C	0.3979400086720376	DDPD	logHL
[Mg++].[O-]S([O-])(=O)=O	1.6354837468149122	DDPD	logHL
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1	-0.5477023290053702	DDPD	logHL
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1	0.3979400086720376	DDPD	logHL
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1	-0.5528419686577808	DDPD	logHL
ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1	0.7781512503836436	DDPD	logHL
ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1	1.1335389083702174	DDPD	logHL
ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1	0.8633228601204559	DDPD	logHL
ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1	0.6532125137753437	DDPD	logHL
ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1	0.8450980400142568	DDPD	logHL
ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1	0.8633228601204559	DDPD	logHL
CC(=O)NCCCS(O)(=O)=O	0.505149978319906	DDPD	logHL
CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1	0.9637878273455552	DDPD	logHL
CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1	0.38021124171160603	DDPD	logHL
COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1	0.7075701760979364	DDPD	logHL
COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1	0.9164539485499251	DDPD	logHL
COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1	1.1760912590556813	DDPD	logHL
COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1	1.3010299956639813	DDPD	logHL
COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1	-1.1760912590556811	DDPD	logHL
COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1	0.5440680443502757	DDPD	logHL
COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1	0.4471580313422192	DDPD	logHL
COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1	0.9030899869919435	DDPD	logHL
CC(C)C[C@H](NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O	0.5440680443502757	DDPD	logHL
CNC[C@H](O)C1=CC(O)=C(O)C=C1	-1.3802112417116057	DDPD	logHL
CNS(=O)(=O)CC1=CC=C2NC=C(CCN(C)C)C2=C1	0.2787536009528289	DDPD	logHL
CNS(=O)(=O)CC1=CC=C2NC=C(CCN(C)C)C2=C1	0.26717172840301384	DDPD	logHL
CNS(=O)(=O)CC1=CC=C2NC=C(CCN(C)C)C2=C1	0.2304489213782739	DDPD	logHL
CNS(=O)(=O)CC1=CC=C2NC=C(CCN(C)C)C2=C1	0.21748394421390627	DDPD	logHL
CNS(=O)(=O)CC1=CC=C2NC=C(CCN(C)C)C2=C1	0.25527250510330607	DDPD	logHL
CNS(=O)(=O)CC1=CC=C2NC=C(CCN(C)C)C2=C1	0.2787536009528289	DDPD	logHL
CNS(=O)(=O)CC1=CC=C2NC=C(CCN(C)C)C2=C1	0.26717172840301384	DDPD	logHL
CNS(=O)(=O)CC1=CC=C2NC=C(CCN(C)C)C2=C1	0.3010299956639812	DDPD	logHL
CNS(=O)(=O)CC1=CC=C2NC=C(CCN(C)C)C2=C1	0.2304489213782739	DDPD	logHL
CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1	1.0453229787866574	DDPD	logHL
[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\C1=CSC(N)=N1)C(O)=O	1.0606978403536116	DDPD	logHL
[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\C1=CSC(N)=N1)C(O)=O	0.505149978319906	DDPD	logHL
CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1	1.662757831681574	DDPD	logHL
C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	1.1139433523068367	DDPD	logHL
[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3	0.8450980400142568	DDPD	logHL
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1	2.1583624920952498	DDPD	logHL
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1	2.255272505103306	DDPD	logHL
CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	0.3010299956639812	DDPD	logHL
CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	0.8750612633917001	DDPD	logHL
CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	0.3979400086720376	DDPD	logHL
CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	0.7323937598229685	DDPD	logHL
CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	0.25527250510330607	DDPD	logHL
[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2	2.5563025007672873	DDPD	logHL
[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2	1.380211241711606	DDPD	logHL
[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2	1.255272505103306	DDPD	logHL
[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2	1.6020599913279623	DDPD	logHL
CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2	1.7993405494535817	DDPD	logHL
CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2	1.505149978319906	DDPD	logHL
CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2	1.6334684555795864	DDPD	logHL
CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2	1.505149978319906	DDPD	logHL
CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2	1.462397997898956	DDPD	logHL
CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12	0.47712125471966244	DDPD	logHL
CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12	0.6232492903979004	DDPD	logHL
CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12	0.4913616938342727	DDPD	logHL
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O	0.3010299956639812	DDPD	logHL
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O	0.3010299956639812	DDPD	logHL
[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O	1.0273496077747566	DDPD	logHL
[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O	1.0433622780211296	DDPD	logHL
[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O	1.0413926851582251	DDPD	logHL
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C	0.3521825181113625	DDPD	logHL
COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C	1.252853030979893	DDPD	logHL
COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C	1.2201080880400552	DDPD	logHL
CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F	1.866287339084195	DDPD	logHL
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O	0.0	DDPD	logHL
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O	0.7403626894942439	DDPD	logHL
CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1	0.3979400086720376	DDPD	logHL
OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=C2C=CC=C3)=C1	0.2041199826559248	DDPD	logHL
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O	1.1535099893008376	DDPD	logHL
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O	0.6020599913279624	DDPD	logHL
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O	0.6532125137753437	DDPD	logHL
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O	0.3010299956639812	DDPD	logHL
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O	1.380211241711606	DDPD	logHL
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O	0.11394335230683679	DDPD	logHL
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O	0.3979400086720376	DDPD	logHL
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O	0.3222192947339193	DDPD	logHL
ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1	0.38021124171160603	DDPD	logHL
[O-][N+](=O)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O	-0.01322826573375516	DDPD	logHL
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O	0.2787536009528289	DDPD	logHL
CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O	1.173186268412274	DDPD	logHL
CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O	0.7781512503836436	DDPD	logHL
CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O	1.0413926851582251	DDPD	logHL
CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O	1.1613680022349748	DDPD	logHL
CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O	1.1613680022349748	DDPD	logHL
CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O	0.8325089127062363	DDPD	logHL
CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1	0.4366925976640537	DDPD	logHL
CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1	0.20862048388260213	DDPD	logHL
CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1	0.8593384791288669	DDPD	logHL
CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1	0.9030899869919435	DDPD	logHL
CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1	1.255272505103306	DDPD	logHL
CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1	1.146128035678238	DDPD	logHL
NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1	0.7781512503836436	DDPD	logHL
NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1	0.7781512503836436	DDPD	logHL
NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1	0.9590413923210935	DDPD	logHL
CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O	1.9867717342662448	DDPD	logHL
CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1	0.6720978579357175	DDPD	logHL
CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1	0.7558748556724915	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1)C(O)=O	-0.1549019599857432	DDPD	logHL
[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23	0.2304489213782739	DDPD	logHL
[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23	-0.07918124604762498	DDPD	logHL
[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23	-0.16749108729376366	DDPD	logHL
FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1	1.3222192947339193	DDPD	logHL
FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1	1.2380461031287955	DDPD	logHL
FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1	1.7781512503836436	DDPD	logHL
FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1	1.2304489213782739	DDPD	logHL
FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1	1.6127838567197355	DDPD	logHL
FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1	1.1139433523068367	DDPD	logHL
CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O	-0.045757490560675115	DDPD	logHL
CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N)N=CN=C12)OCOC(=O)C(C)(C)C	0.8739015978644614	DDPD	logHL
OP(O)(=O)C(Cl)(Cl)P(O)(O)=O	0.7481880270062004	DDPD	logHL
NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O	1.100370545117563	DDPD	logHL
NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O	1.6693168805661123	DDPD	logHL
NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O	1.0791812460476249	DDPD	logHL
NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O	1.4771212547196624	DDPD	logHL
NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O	1.6232492903979006	DDPD	logHL
CC(C)CN1C=NC2=C1C1=C(C=CC=C1)N=C2N	1.3010299956639813	DDPD	logHL
CC(C)CN1C=NC2=C1C1=C(C=CC=C1)N=C2N	0.3010299956639812	DDPD	logHL
CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12	1.3617278360175928	DDPD	logHL
[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O	-1.3309932190414242	DDPD	logHL
[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O	-1.0	DDPD	logHL
[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O	-0.31575325248468783	DDPD	logHL
[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O	0.6532125137753437	DDPD	logHL
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1	-1.6020599913279623	DDPD	logHL
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1	-0.5740312677277183	DDPD	logHL
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1	-0.5351132016973487	DDPD	logHL
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1	0.2304489213782739	DDPD	logHL
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1	0.2041199826559248	DDPD	logHL
N1C2=CC=CC=C2N=C1C1=CSC=N1	0.07918124604762482	DDPD	logHL
N1C2=CC=CC=C2N=C1C1=CSC=N1	0.07918124604762482	DDPD	logHL
N1C2=CC=CC=C2N=C1C1=CSC=N1	0.2304489213782739	DDPD	logHL
N1C2=CC=CC=C2N=C1C1=CSC=N1	0.2304489213782739	DDPD	logHL
CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O	0.17609125905568124	DDPD	logHL
[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2	-0.4771212547196629	DDPD	logHL
C[N+]1=C(\C=N\O)C=CC=C1	0.146128035678238	DDPD	logHL
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1	0.47712125471966244	DDPD	logHL
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1	1.3010299956639813	DDPD	logHL
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1	1.3010299956639813	DDPD	logHL
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1	0.505149978319906	DDPD	logHL
CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12	1.7781512503836436	DDPD	logHL
COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1	-0.08092190762392612	DDPD	logHL
CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1	0.7403626894942439	DDPD	logHL
NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1	1.3979400086720377	DDPD	logHL
NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2	1.0791812460476249	DDPD	logHL
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	0.33243845991560533	DDPD	logHL
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	0.2787536009528289	DDPD	logHL
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	0.2041199826559248	DDPD	logHL
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	0.6720978579357175	DDPD	logHL
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	0.0	DDPD	logHL
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	0.7781512503836436	DDPD	logHL
CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1	0.6532125137753437	DDPD	logHL
CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1	0.8633228601204559	DDPD	logHL
CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1	-0.14874165128092473	DDPD	logHL
CCCNC(C)C(=O)NC1=CC=CC=C1C	0.25527250510330607	DDPD	logHL
NC1CC1C1=CC=CC=C1	0.37106786227173627	DDPD	logHL
[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2	-0.8860566476931632	DDPD	logHL
[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl	0.7781512503836436	DDPD	logHL
[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl	-0.3010299956639812	DDPD	logHL
[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl	0.7041505168397991	DDPD	logHL
[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O	0.9731278535996987	DDPD	logHL
[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H]	0.0	DDPD	logHL
[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H]	0.17609125905568124	DDPD	logHL
[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H]	0.0	DDPD	logHL
CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(OC(=O)N3CCC(CC3)N3CCCCC3)C=C12	1.1760912590556813	DDPD	logHL
CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(OC(=O)N3CCC(CC3)N3CCCCC3)C=C12	1.0170333392987803	DDPD	logHL
CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(OC(=O)N3CCC(CC3)N3CCCCC3)C=C12	0.9542425094393249	DDPD	logHL
CN1C=CNC1=S	-0.769551078621726	DDPD	logHL
CN1C=CNC1=S	0.724275869600789	DDPD	logHL
CN1C=CNC1=S	0.8512583487190752	DDPD	logHL
CN1C=CNC1=S	1.3443922736851108	DDPD	logHL
CN1C=CNC1=S	0.38021124171160603	DDPD	logHL
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO	-0.09691001300805639	DDPD	logHL
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO	-0.045757490560675115	DDPD	logHL
CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2	0.5314789170422551	DDPD	logHL
CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2	1.0	DDPD	logHL
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O	-0.9030899869919435	DDPD	logHL
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O	0.2787536009528289	DDPD	logHL
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O	0.7558748556724915	DDPD	logHL
NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F	0.3010299956639812	DDPD	logHL
NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F	1.2304489213782739	DDPD	logHL
NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F	0.7160033436347992	DDPD	logHL
CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O	0.2041199826559248	DDPD	logHL
NC(=O)N1C2=CC=CC=C2CC(=O)C2=C1C=CC=C2	0.3010299956639812	DDPD	logHL
NC(=O)N1C2=CC=CC=C2CC(=O)C2=C1C=CC=C2	0.9542425094393249	DDPD	logHL
NC(=O)N1C2=CC=CC=C2CC(=O)C2=C1C=CC=C2	0.3010299956639812	DDPD	logHL
NC(=O)N1C2=CC=CC=C2CC(=O)C2=C1C=CC=C2	1.0606978403536116	DDPD	logHL
CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2	0.25527250510330607	DDPD	logHL
CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2	1.3222192947339193	DDPD	logHL
NNCCC1=CC=CC=C1	1.0644579892269184	DDPD	logHL
[H][C@]1(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCNC1=O)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)CC)[C@@H](C)O)[C@@H](C)O	0.7781512503836436	DDPD	logHL
[H][C@]1(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCNC1=O)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)CC)[C@@H](C)O)[C@@H](C)O	1.7781512503836436	DDPD	logHL
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3	0.8129133566428556	DDPD	logHL
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3	0.8129133566428556	DDPD	logHL
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3	1.2278867046136734	DDPD	logHL
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CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1	0.7937903846908186	DDPD	logHL
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CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O	0.2041199826559248	DDPD	logHL
CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1	0.25527250510330607	DDPD	logHL
CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C	0.07918124604762482	DDPD	logHL
CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O	1.2027606873932	DDPD	logHL
OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1	1.380211241711606	DDPD	logHL
NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2.161368002234975	DDPD	logHL
NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1.4471580313422192	DDPD	logHL
NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2.1760912590556813	DDPD	logHL
NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1.6532125137753437	DDPD	logHL
CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1	0.9294189257142927	DDPD	logHL
CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1	0.47712125471966244	DDPD	logHL
CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O	1.2174839442139063	DDPD	logHL
CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O	1.255272505103306	DDPD	logHL
CC(C)C1=CC=CC(C(C)C)=C1O	-1.026102802564205	DDPD	logHL
CC(C)C1=CC=CC(C(C)C)=C1O	-0.12013985372653144	DDPD	logHL
CC(C)C1=CC=CC(C(C)C)=C1O	1.2108533653148932	DDPD	logHL
CC(C)C1=CC=CC(C(C)C)=C1O	0.505149978319906	DDPD	logHL
CC(=O)NC1=NN=C(S1)S(N)(=O)=O	1.1139433523068367	DDPD	logHL
CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1	0.9030899869919435	DDPD	logHL
CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1	0.9956351945975499	DDPD	logHL
CCCN1C2=C(NC=N2)C(=O)NC1=O	0.25527250510330607	DDPD	logHL
CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12	0.17609125905568124	DDPD	logHL
CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12	1.0	DDPD	logHL
C[C@@H]1O[C@@H]1P(O)(O)=O	1.6020599913279623	DDPD	logHL
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CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1	1.5563025007672873	DDPD	logHL
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1	1.6334684555795864	DDPD	logHL
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1	1.6232492903979006	DDPD	logHL
[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]	1.2201080880400552	DDPD	logHL
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1	0.8450980400142568	DDPD	logHL
OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2	0.9138138523837167	DDPD	logHL
OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2	0.8260748027008264	DDPD	logHL
COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1	1.845098040014257	DDPD	logHL
COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1	1.7759743311293692	DDPD	logHL
O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5	0.6989700043360189	DDPD	logHL
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CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1	2.7781512503836434	DDPD	logHL
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1	0.9731278535996987	DDPD	logHL
CN(C)\N=N\C1=C(N=CN1)C(N)=O	0.7923916894982539	DDPD	logHL
CN[C@@H](C)[C@@H](O)C1=CC=CC=C1	0.7781512503836436	DDPD	logHL
CN[C@@H](C)[C@@H](O)C1=CC=CC=C1	0.7888751157754168	DDPD	logHL
CN1N=NC2=C(N=CN2C1=O)C(N)=O	0.17609125905568124	DDPD	logHL
[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2	1.130333768495006	DDPD	logHL
NCC(=O)CCC(O)=O	-0.1549019599857432	DDPD	logHL
NCC(=O)CCC(O)=O	-0.08092190762392612	DDPD	logHL
NCC(=O)CCC(O)=O	-0.08092190762392612	DDPD	logHL
CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12	1.5563025007672873	DDPD	logHL
CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12	2.4771212547196626	DDPD	logHL
[H][C@](N)(C(O)=O)C(C)(C)S	0.48287358360875376	DDPD	logHL
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.4471580313422192	DDPD	logHL
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.5314789170422551	DDPD	logHL
OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1	1.0	DDPD	logHL
CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1	0.6532125137753437	DDPD	logHL
CNC(NCCSCC1=CC=C(CN(C)C)O1)=C[N+]([O-])=O	0.43933269383026263	DDPD	logHL
CNC(NCCSCC1=CC=C(CN(C)C)O1)=C[N+]([O-])=O	0.5440680443502757	DDPD	logHL
CNC(NCCSCC1=CC=C(CN(C)C)O1)=C[N+]([O-])=O	0.3222192947339193	DDPD	logHL
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC	1.5440680443502757	DDPD	logHL
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC	1.2787536009528289	DDPD	logHL
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC	1.0791812460476249	DDPD	logHL
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC	1.380211241711606	DDPD	logHL
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC	1.0606978403536116	DDPD	logHL
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC	1.0086001717619175	DDPD	logHL
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC	1.0791812460476249	DDPD	logHL
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC	1.414973347970818	DDPD	logHL
C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1	0.414973347970818	DDPD	logHL
CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC	0.004321373782642578	DDPD	logHL
CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O	3.459392487759231	DDPD	logHL
CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O	3.459392487759231	DDPD	logHL
CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1	0.3222192947339193	DDPD	logHL
CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1	1.1760912590556813	DDPD	logHL
CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1	0.8260748027008264	DDPD	logHL
[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F	1.534026106056135	DDPD	logHL
CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O	0.8450980400142568	DDPD	logHL
CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O	0.3222192947339193	DDPD	logHL
[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC	1.7944880466591695	DDPD	logHL
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O	0.36172783601759284	DDPD	logHL
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O	-0.07058107428570728	DDPD	logHL
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O	0.3979400086720376	DDPD	logHL
[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O	0.2304489213782739	DDPD	logHL
OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O	0.17609125905568124	DDPD	logHL
OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O	2.7489628612561616	DDPD	logHL
OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O	-0.045757490560675115	DDPD	logHL
OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O	1.1139433523068367	DDPD	logHL
CC1=CC=CN2C(=O)C(=CN=C12)C1=NNN=N1	0.6532125137753437	DDPD	logHL
CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O	0.07918124604762482	DDPD	logHL
CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2	0.6989700043360189	DDPD	logHL
CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2	1.021189299069938	DDPD	logHL
CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2	0.7160033436347992	DDPD	logHL
OS(=O)(=O)O.[Fe]	1.0	DDPD	logHL
CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12	0.43136376415898736	DDPD	logHL
CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC	-0.09691001300805639	DDPD	logHL
OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O	0.146128035678238	DDPD	logHL
CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2	0.5440680443502757	DDPD	logHL
CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2	0.5440680443502757	DDPD	logHL
CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2	0.8450980400142568	DDPD	logHL
CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2	0.5314789170422551	DDPD	logHL
CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1	-0.12493873660829995	DDPD	logHL
CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1	-0.3467874862246563	DDPD	logHL
CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1	0.9030899869919435	DDPD	logHL
CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1	1.0	DDPD	logHL
[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C	-0.11918640771920865	DDPD	logHL
[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1	1.0791812460476249	DDPD	logHL
[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1	0.8195439355418687	DDPD	logHL
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(C)(C)O	0.724275869600789	DDPD	logHL
CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O	1.1205739312058498	DDPD	logHL
CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O	1.1139433523068367	DDPD	logHL
CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O	1.1139433523068367	DDPD	logHL
CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O	-0.09691001300805639	DDPD	logHL
CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O	-0.060480747381381476	DDPD	logHL
NC12CC3CC(CC(C3)C1)C2	2.3096301674258988	DDPD	logHL
NC12CC3CC(CC(C3)C1)C2	1.2041199826559248	DDPD	logHL
CC1=NC=C(N1CCO)[N+]([O-])=O	0.8633228601204559	DDPD	logHL
CC1=NC=C(N1CCO)[N+]([O-])=O	0.9030899869919435	DDPD	logHL
CC1=NC=C(N1CCO)[N+]([O-])=O	0.8512583487190752	DDPD	logHL
CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2	0.5314789170422551	DDPD	logHL
[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2	0.3010299956639812	DDPD	logHL
[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2	1.3010299956639813	DDPD	logHL
[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2	0.25527250510330607	DDPD	logHL
CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=CC=CC=C12	1.3222192947339193	DDPD	logHL
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4	1.4878451201114355	DDPD	logHL
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4	0.367355921026019	DDPD	logHL
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4	0.505149978319906	DDPD	logHL
C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1	0.0	DDPD	logHL
C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1	0.04139268515822508	DDPD	logHL
[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O	0.47712125471966244	DDPD	logHL
CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12	1.255272505103306	DDPD	logHL
CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12	1.5237464668115646	DDPD	logHL
CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12	1.6646419755561255	DDPD	logHL
NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1	0.47712125471966244	DDPD	logHL
NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1	0.4471580313422192	DDPD	logHL
NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	0.6020599913279624	DDPD	logHL
CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC	0.017075096376059133	DDPD	logHL
CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC	-0.06844043290919477	DDPD	logHL
CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC	-0.07753405470158667	DDPD	logHL
CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21	1.7075701760979363	DDPD	logHL
CCN(CC)C(C)C(=O)C1=CC=CC=C1	0.6989700043360189	DDPD	logHL
CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1	0.48429983934678583	DDPD	logHL
NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1	0.07918124604762482	DDPD	logHL
CC(=O)OC1=CC=CC=C1C(O)=O	-0.585026652029182	DDPD	logHL
CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2	2.100370545117563	DDPD	logHL
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H]	1.2174839442139063	DDPD	logHL
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H]	2.9822712330395684	DDPD	logHL
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H]	1.2041199826559248	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O	0.07918124604762482	DDPD	logHL
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	1.1139433523068367	DDPD	logHL
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	1.146128035678238	DDPD	logHL
NNC(=O)C1=CC=NC=C1	0.021189299069938092	DDPD	logHL
NNC(=O)C1=CC=NC=C1	0.5440680443502757	DDPD	logHL
NNC(=O)C1=CC=NC=C1	0.04139268515822508	DDPD	logHL
NNC(=O)C1=CC=NC=C1	0.4913616938342727	DDPD	logHL
CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1	0.8195439355418687	DDPD	logHL
CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2	0.3424226808222063	DDPD	logHL
CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2	0.38021124171160603	DDPD	logHL
CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2	0.3424226808222063	DDPD	logHL
CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O	0.505149978319906	DDPD	logHL
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O	0.9030899869919435	DDPD	logHL
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O	0.6273658565927327	DDPD	logHL
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O	0.7895807121644255	DDPD	logHL
[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H]	0.1903316981702915	DDPD	logHL
[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H]	0.6283889300503115	DDPD	logHL
[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H]	0.3010299956639812	DDPD	logHL
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C	0.36172783601759284	DDPD	logHL
CC(C)NCC(O)COC1=CC=CC2=C1C=CN2	0.3424226808222063	DDPD	logHL
CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C	0.4065401804339551	DDPD	logHL
CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C	0.9469432706978255	DDPD	logHL
CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C	0.3010299956639812	DDPD	logHL
CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N	0.0	DDPD	logHL
CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N	0.04139268515822508	DDPD	logHL
NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1	0.414973347970818	DDPD	logHL
CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O	1.380211241711606	DDPD	logHL
CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O	1.3010299956639813	DDPD	logHL
C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O	2.0211892990699383	DDPD	logHL
C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O	0.7708520116421442	DDPD	logHL
CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2	0.2041199826559248	DDPD	logHL
CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O	1.3424226808222062	DDPD	logHL
CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O	1.7323937598229686	DDPD	logHL
CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O	1.3424226808222062	DDPD	logHL
[H][C@]1(CC[C@H](O)C2=CC=C(F)C=C2)C(=O)N(C2=CC=C(F)C=C2)[C@]1([H])C1=CC=C(O)C=C1	1.462397997898956	DDPD	logHL
OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1	1.1139433523068367	DDPD	logHL
[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1	1.0969100130080565	DDPD	logHL
[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1	1.0791812460476249	DDPD	logHL
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3	0.9242792860618817	DDPD	logHL
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3	1.4424797690644486	DDPD	logHL
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3	0.9867717342662449	DDPD	logHL
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12	0.9084850188786497	DDPD	logHL
CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2	0.2787536009528289	DDPD	logHL
[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C	0.0	DDPD	logHL
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O	1.3010299956639813	DDPD	logHL
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O	1.3979400086720377	DDPD	logHL
COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1	0.9294189257142927	DDPD	logHL
COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1	0.5440680443502757	DDPD	logHL
COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1	0.3010299956639812	DDPD	logHL
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	-0.769551078621726	DDPD	logHL
NCCC1=CC(O)=C(O)C=C1	-0.37675070960209955	DDPD	logHL
CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C	0.146128035678238	DDPD	logHL
CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C	0.146128035678238	DDPD	logHL
CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O	-0.7958800173440752	DDPD	logHL
NCC1(CC(O)=O)CCCCC1	0.7781512503836436	DDPD	logHL
NCC1(CC(O)=O)CCCCC1	1.7160033436347992	DDPD	logHL
NCC1(CC(O)=O)CCCCC1	0.724275869600789	DDPD	logHL
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O	1.462397997898956	DDPD	logHL
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O	1.505149978319906	DDPD	logHL
CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O	1.380211241711606	DDPD	logHL
NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1	1.0086001717619175	DDPD	logHL
NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1	0.9030899869919435	DDPD	logHL
CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1	0.5854607295085007	DDPD	logHL
CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1	0.5854607295085007	DDPD	logHL
CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1	0.6627578316815741	DDPD	logHL
CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1	0.3010299956639812	DDPD	logHL
CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1	0.4548448600085102	DDPD	logHL
CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C	-0.10237290870955855	DDPD	logHL
NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1	0.4623979978989561	DDPD	logHL
NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1	0.6334684555795865	DDPD	logHL
NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1	1.290034611362518	DDPD	logHL
NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1	1.2291697025391009	DDPD	logHL
NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1	0.568201724066995	DDPD	logHL
NC(=O)NO	0.5314789170422551	DDPD	logHL
NC(=O)NO	0.5314789170422551	DDPD	logHL
N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N	1.6232492903979006	DDPD	logHL
N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N	1.6532125137753437	DDPD	logHL
N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N	1.6532125137753437	DDPD	logHL
CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1	0.4065401804339551	DDPD	logHL
CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1	0.7323937598229685	DDPD	logHL
CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1	0.3222192947339193	DDPD	logHL
CC[N+](C)(C)C1=CC(O)=CC=C1	-0.8004276450947968	DDPD	logHL
CC[N+](C)(C)C1=CC(O)=CC=C1	0.0761547914174382	DDPD	logHL
CC[N+](C)(C)C1=CC(O)=CC=C1	0.25527250510330607	DDPD	logHL
C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12	1.5440680443502757	DDPD	logHL
C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12	1.6688516480825186	DDPD	logHL
C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12	1.7745169657285496	DDPD	logHL
CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1	1.0	DDPD	logHL
CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1	0.9912260756924949	DDPD	logHL
COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1	0.9395192526186185	DDPD	logHL
COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1	0.951823035315912	DDPD	logHL
COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1	0.9030899869919435	DDPD	logHL
COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1	1.1760912590556813	DDPD	logHL
COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1	0.3424226808222063	DDPD	logHL
[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2	1.2201080880400552	DDPD	logHL
[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2	1.2787536009528289	DDPD	logHL
[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2	1.2304489213782739	DDPD	logHL
NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl	1.1760912590556813	DDPD	logHL
[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O	0.6989700043360189	DDPD	logHL
[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O	0.7781512503836436	DDPD	logHL
[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O	0.9030899869919435	DDPD	logHL
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O	0.8633228601204559	DDPD	logHL
CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC	1.3891660843645324	DDPD	logHL
CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC	1.4393326938302626	DDPD	logHL
CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC	1.14921911265538	DDPD	logHL
CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC	1.0	DDPD	logHL
COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C	1.0791812460476249	DDPD	logHL
COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C	1.1760912590556813	DDPD	logHL
COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C	-1.4814860601221125	DDPD	logHL
COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C	0.9867717342662449	DDPD	logHL
CC(C)C1=CC2=C(OC3=NC(N)=C(C=C3C2=O)C(O)=O)C=C1	0.5440680443502757	DDPD	logHL
CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1	0.3010299956639812	DDPD	logHL
CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1	0.9030899869919435	DDPD	logHL
CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1	0.9030899869919435	DDPD	logHL
CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	1.1139433523068367	DDPD	logHL
CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	1.1139433523068367	DDPD	logHL
CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	1.146128035678238	DDPD	logHL
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O	0.7520484478194386	DDPD	logHL
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O	0.36172783601759284	DDPD	logHL
CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O	0.7708520116421442	DDPD	logHL
S=C1N=CNC2=C1NC=N2	-0.12493873660829995	DDPD	logHL
S=C1N=CNC2=C1NC=N2	0.3979400086720376	DDPD	logHL
S=C1N=CNC2=C1NC=N2	0.9542425094393249	DDPD	logHL
S=C1N=CNC2=C1NC=N2	0.0	DDPD	logHL
CCN(CC)CCNC(=O)C1=CC=C(N)C=C1	0.4913616938342727	DDPD	logHL
CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C	0.36172783601759284	DDPD	logHL
CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C	0.9637878273455552	DDPD	logHL
CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C	0.38021124171160603	DDPD	logHL
C[C@H](CC1=CC=CC=C1)N(C)CC#C	0.11394335230683679	DDPD	logHL
CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1	1.3617278360175928	DDPD	logHL
CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1	2.155336037465062	DDPD	logHL
O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12	0.7781512503836436	DDPD	logHL
O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12	0.7923916894982539	DDPD	logHL
O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12	0.6720978579357175	DDPD	logHL
N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O	0.0	DDPD	logHL
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1	1.0	DDPD	logHL
NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1	0.0	DDPD	logHL
CC(C)CC1=CC=C(C=C1)C(C)C(O)=O	0.2041199826559248	DDPD	logHL
CC(C)CC1=CC=C(C=C1)C(C)C(O)=O	0.5118833609788743	DDPD	logHL
CC(C)CC1=CC=C(C=C1)C(C)C(O)=O	0.2041199826559248	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O	-0.18708664335714442	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O	0.47712125471966244	DDPD	logHL
CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC	0.9138138523837167	DDPD	logHL
CC(N)C(=O)NC1=C(C)C=CC=C1C	1.1760912590556813	DDPD	logHL
CC(N)C(=O)NC1=C(C)C=CC=C1C	1.5440680443502757	DDPD	logHL
CC(N)C(=O)NC1=C(C)C=CC=C1C	1.0791812460476249	DDPD	logHL
O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1	0.06069784035361165	DDPD	logHL
O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1	0.37106786227173627	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O	0.04139268515822508	DDPD	logHL
[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1	0.146128035678238	DDPD	logHL
[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1	0.6020599913279624	DDPD	logHL
[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1	0.07918124604762482	DDPD	logHL
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	0.3010299956639812	DDPD	logHL
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	0.6989700043360189	DDPD	logHL
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	0.2787536009528289	DDPD	logHL
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	0.724275869600789	DDPD	logHL
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	0.9542425094393249	DDPD	logHL
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	1.146128035678238	DDPD	logHL
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	0.6020599913279624	DDPD	logHL
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	0.919078092376074	DDPD	logHL
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	0.8573324964312685	DDPD	logHL
COC1=CC=C2NC=C(CCNC(C)=O)C2=C1	0.04139268515822508	DDPD	logHL
[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	0.2041199826559248	DDPD	logHL
CC1=NC=C(N=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1	0.5440680443502757	DDPD	logHL
CC1=NC=C(N=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1	0.5440680443502757	DDPD	logHL
CC1=NC=C(N=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1	0.5185139398778874	DDPD	logHL
[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1	1.5440680443502757	DDPD	logHL
[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1	1.5797835966168101	DDPD	logHL
CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C	1.130333768495006	DDPD	logHL
CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C	1.146128035678238	DDPD	logHL
COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C	0.8450980400142568	DDPD	logHL
COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C	0.8450980400142568	DDPD	logHL
COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C	1.08278537031645	DDPD	logHL
NC1=NC(F)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	1.3010299956639813	DDPD	logHL
NC1=NC(F)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	1.0413926851582251	DDPD	logHL
C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1	2.8573324964312685	DDPD	logHL
CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1	0.7671558660821804	DDPD	logHL
CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1	0.9684829485539351	DDPD	logHL
CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1	1.4771212547196624	DDPD	logHL
CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1	1.290034611362518	DDPD	logHL
CCCCCNC(=N)N\N=C\C1=CNC2=C1C=C(OC)C=C2	0.8027737252919757	DDPD	logHL
CCCCCNC(=N)N\N=C\C1=CNC2=C1C=C(OC)C=C2	1.0413926851582251	DDPD	logHL
CCCCCNC(=N)N\N=C\C1=CNC2=C1C=C(OC)C=C2	1.0413926851582251	DDPD	logHL
NC(CCC(O)=O)C=C	0.7558748556724915	DDPD	logHL
NC(CCC(O)=O)C=C	0.8450980400142568	DDPD	logHL
NC(CCC(O)=O)C=C	0.9777236052888477	DDPD	logHL
NC(CCC(O)=O)C=C	1.021189299069938	DDPD	logHL
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O	0.7403626894942439	DDPD	logHL
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O	0.6334684555795865	DDPD	logHL
CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1	0.5440680443502757	DDPD	logHL
COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1	0.8512583487190752	DDPD	logHL
[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O	-0.24412514432750865	DDPD	logHL
CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12	1.5440680443502757	DDPD	logHL
CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12	2.1760912590556813	DDPD	logHL
CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12	-0.1549019599857432	DDPD	logHL
CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F	2.576341350205793	DDPD	logHL
CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O	1.2787536009528289	DDPD	logHL
CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O	1.3010299956639813	DDPD	logHL
CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O	0.3010299956639812	DDPD	logHL
NC1=NC(=O)NC=C1F	0.6232492903979004	DDPD	logHL
FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1	1.462397997898956	DDPD	logHL
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O	-0.057991946977686754	DDPD	logHL
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O	0.11394335230683679	DDPD	logHL
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O	-0.14266750356873156	DDPD	logHL
O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1	-0.8750612633917011	DDPD	logHL
CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12	1.414973347970818	DDPD	logHL
CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12	1.462397997898956	DDPD	logHL
C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1	1.5563025007672873	DDPD	logHL
C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1	1.5185139398778875	DDPD	logHL
ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1	1.380211241711606	DDPD	logHL
ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1	1.295567099962479	DDPD	logHL
CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O	0.3979400086720376	DDPD	logHL
CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O	0.3979400086720376	DDPD	logHL
[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O	0.12493873660829885	DDPD	logHL
[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O	0.12493873660829885	DDPD	logHL
[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O	0.04139268515822508	DDPD	logHL
COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1	0.25527250510330607	DDPD	logHL
CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1	1.3424226808222062	DDPD	logHL
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC	0.3010299956639812	DDPD	logHL
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC	0.2787536009528289	DDPD	logHL
OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O	1.7993405494535817	DDPD	logHL
CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2	3.1166077439882485	DDPD	logHL
CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2	3.1436392352745433	DDPD	logHL
CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2	3.0285712526925375	DDPD	logHL
CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2	1.6175245348862923	DDPD	logHL
CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2	2.7781512503836434	DDPD	logHL
CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2	1.4471580313422192	DDPD	logHL
CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2	1.6812412373755872	DDPD	logHL
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1	1.2148438480476977	DDPD	logHL
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1	0.7708520116421442	DDPD	logHL
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1	0.8450980400142568	DDPD	logHL
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F	2.9242792860618816	DDPD	logHL
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F	3.5563025007672873	DDPD	logHL
CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F	2.143014800254095	DDPD	logHL
CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F	1.462397997898956	DDPD	logHL
COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1	0.0	DDPD	logHL
CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1	0.6989700043360189	DDPD	logHL
CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1	1.3010299956639813	DDPD	logHL
CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1	1.462397997898956	DDPD	logHL
CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1	1.4313637641589874	DDPD	logHL
OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O	2.1760912590556813	DDPD	logHL
OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O	1.6020599913279623	DDPD	logHL
COC1=CC(CC2C3=C(OC)C(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C(OC)=C3C2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC	0.21748394421390627	DDPD	logHL
COC1=CC(CC2C3=C(OC)C(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C(OC)=C3C2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC	0.2304489213782739	DDPD	logHL
COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2	0.7781512503836436	DDPD	logHL
COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2	0.38021124171160603	DDPD	logHL
C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1	0.8450980400142568	DDPD	logHL
C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1	0.9444826721501687	DDPD	logHL
O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1	0.7923916894982539	DDPD	logHL
[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O	0.04139268515822508	DDPD	logHL
CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O	1.2041199826559248	DDPD	logHL
[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12	1.1760912590556813	DDPD	logHL
[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12	1.568201724066995	DDPD	logHL
[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12	1.1760912590556813	DDPD	logHL
NCCCNCCSP(O)(O)=O	-0.8239087409443188	DDPD	logHL
CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1	0.07918124604762482	DDPD	logHL
[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O	0.07918124604762482	DDPD	logHL
CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12	1.5250448070368452	DDPD	logHL
CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12	1.3424226808222062	DDPD	logHL
CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O	1.1553360374650619	DDPD	logHL
CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1	1.0413926851582251	DDPD	logHL
COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC	1.2304489213782739	DDPD	logHL
CC[N+](C)(C)CC1=CC=CC=C1Br	0.8920946026904804	DDPD	logHL
NC(CO)(CO)CO.CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O	-1.7781512503836427	DDPD	logHL
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1	1.146128035678238	DDPD	logHL
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1	1.0569048513364727	DDPD	logHL
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1	0.9542425094393249	DDPD	logHL
CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1	0.9493900066449128	DDPD	logHL
CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1	1.3222192947339193	DDPD	logHL
CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1	1.806179973983887	DDPD	logHL
CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1	1.3979400086720377	DDPD	logHL
[H]C1COCCN1CCNC(=O)C1=CC=C(Cl)C=C1	0.6020599913279624	DDPD	logHL
[H]C1COCCN1CCNC(=O)C1=CC=C(Cl)C=C1	0.17609125905568124	DDPD	logHL
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	0.3222192947339193	DDPD	logHL
CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1	1.99563519459755	DDPD	logHL
CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1	1.469822015978163	DDPD	logHL
CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1	1.6459132750338443	DDPD	logHL
CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1	1.7708520116421442	DDPD	logHL
CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1	1.7323937598229686	DDPD	logHL
CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1	1.131297796597623	DDPD	logHL
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O	1.2041199826559248	DDPD	logHL
ClCCNP1(=O)OCCCN1CCCl	0.7481880270062004	DDPD	logHL
ClCCNP1(=O)OCCCN1CCCl	1.1818435879447726	DDPD	logHL
ClCCNP1(=O)OCCCN1CCCl	0.8195439355418687	DDPD	logHL
CCCNCC(O)COC1=C(C=CC=C1)C(=O)CCC1=CC=CC=C1	0.3222192947339193	DDPD	logHL
OC1=CC=C2C[C@H]3N(CC=C)CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O	0.09342168516223506	DDPD	logHL
OC1=CC=C2C[C@H]3N(CC=C)CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O	0.26717172840301384	DDPD	logHL
OC1=CC=C2C[C@H]3N(CC=C)CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O	0.31806333496276157	DDPD	logHL
OC1=CC=C2C[C@H]3N(CC=C)CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O	-1.0969100130080565	DDPD	logHL
OC1=CC=C2C[C@H]3N(CC=C)CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O	0.04139268515822508	DDPD	logHL
ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2	0.8750612633917001	DDPD	logHL
CC1=CC(=O)N(O)C(=C1)C1CCCCC1	0.2304489213782739	DDPD	logHL
CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O	0.47712125471966244	DDPD	logHL
CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O	0.3979400086720376	DDPD	logHL
CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O	0.6020599913279624	DDPD	logHL
CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O	0.3222192947339193	DDPD	logHL
CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F	1.146128035678238	DDPD	logHL
CCCC(=O)NC1=CC=C(OCC(O)CNC(C)C)C(=C1)C(C)=O	0.5440680443502757	DDPD	logHL
CCCC(=O)NC1=CC=C(OCC(O)CNC(C)C)C(=C1)C(C)=O	0.5440680443502757	DDPD	logHL
FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1	1.1139433523068367	DDPD	logHL
FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1	1.2041199826559248	DDPD	logHL
FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1	1.3010299956639813	DDPD	logHL
FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1	1.0413926851582251	DDPD	logHL
FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1	1.0791812460476249	DDPD	logHL
C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O	0.3010299956639812	DDPD	logHL
CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1	0.6989700043360189	DDPD	logHL
CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1	1.0755469613925308	DDPD	logHL
CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1	0.7160033436347992	DDPD	logHL
[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3	0.3010299956639812	DDPD	logHL
CC[C@H](N1CCCC1=O)C(N)=O	0.8450980400142568	DDPD	logHL
CC[C@H](N1CCCC1=O)C(N)=O	0.8450980400142568	DDPD	logHL
CC[C@H](N1CCCC1=O)C(N)=O	0.9153998352122699	DDPD	logHL
CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2	0.9637878273455552	DDPD	logHL
OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(C(O)=CC=C1O)C2=O	0.04139268515822508	DDPD	logHL
OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(C(O)=CC=C1O)C2=O	1.8573324964312685	DDPD	logHL
OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(C(O)=CC=C1O)C2=O	1.724275869600789	DDPD	logHL
CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1	-0.9030899869919435	DDPD	logHL
CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1	0.0	DDPD	logHL
CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1	0.11394335230683679	DDPD	logHL
CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1	0.38021124171160603	DDPD	logHL
CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1	-0.17609125905568104	DDPD	logHL
CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1	-0.10790539730951958	DDPD	logHL
ClCCN(N=O)C(=O)NC1CCCCC1	1.505149978319906	DDPD	logHL
C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O	1.3010299956639813	DDPD	logHL
C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O	1.3010299956639813	DDPD	logHL
[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N	0.3424226808222063	DDPD	logHL
[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N	0.3979400086720376	DDPD	logHL
[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N	0.6334684555795865	DDPD	logHL
[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N	0.4885507165004443	DDPD	logHL
[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N	0.5910646070264992	DDPD	logHL
[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC	0.5185139398778874	DDPD	logHL
[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC	0.4471580313422192	DDPD	logHL
[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	0.8808135922807914	DDPD	logHL
CC1=CNN=C1	0.6454222693490919	DDPD	logHL
ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1	1.2304489213782739	DDPD	logHL
[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C	0.6989700043360189	DDPD	logHL
[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C	0.9030899869919435	DDPD	logHL
[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C	0.7781512503836436	DDPD	logHL
CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N	1.6989700043360187	DDPD	logHL
CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N	1.6989700043360187	DDPD	logHL
[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O	0.7781512503836436	DDPD	logHL
[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O	0.9395192526186185	DDPD	logHL
[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O	1.0	DDPD	logHL
CNC1(CCCCC1=O)C1=CC=CC=C1Cl	0.4471580313422192	DDPD	logHL
[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.4471580313422192	DDPD	logHL
[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.36172783601759284	DDPD	logHL
[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.4471580313422192	DDPD	logHL
OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12	0.8129133566428556	DDPD	logHL
COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC	-1.4457127904680387	DDPD	logHL
COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC	-1.1346985738974564	DDPD	logHL
COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C	0.414973347970818	DDPD	logHL
[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C	1.7218106152125465	DDPD	logHL
[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C	1.4771212547196624	DDPD	logHL
[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C	1.0413926851582251	DDPD	logHL
NC1=NC(=O)C(O1)C1=CC=CC=C1	1.0791812460476249	DDPD	logHL
[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC3=C(C=CC=C3)C=C1)[C@@H](C2)C(=O)NC(C)(C)C	1.1139433523068367	DDPD	logHL
CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC	0.7403626894942439	DDPD	logHL
CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC	0.8573324964312685	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.6020599913279624	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.8195439355418687	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.6232492903979004	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.568201724066995	DDPD	logHL
N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O	0.36172783601759284	DDPD	logHL
N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O	-0.07918124604762498	DDPD	logHL
N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O	0.17609125905568124	DDPD	logHL
N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O	0.17609125905568124	DDPD	logHL
N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O	0.11394335230683679	DDPD	logHL
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl	1.9731278535996986	DDPD	logHL
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl	2.164352855784437	DDPD	logHL
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl	1.785543369956593	DDPD	logHL
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl	2.4456042032735974	DDPD	logHL
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl	1.9731278535996986	DDPD	logHL
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl	1.8750612633917	DDPD	logHL
CN(C)CC\C=C1\C2=CC=CC=C2SC2=CC=C(Cl)C=C12	1.4116197059632303	DDPD	logHL
[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O	-1.0	DDPD	logHL
[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O	-1.0	DDPD	logHL
CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1	0.17609125905568124	DDPD	logHL
CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1	0.38021124171160603	DDPD	logHL
CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1	0.3222192947339193	DDPD	logHL
CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2	1.505149978319906	DDPD	logHL
CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2	1.414973347970818	DDPD	logHL
CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1	1.173186268412274	DDPD	logHL
[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1	-1.1760912590556811	DDPD	logHL
[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1	-0.2218487496163564	DDPD	logHL
[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1	1.0453229787866574	DDPD	logHL
[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1	1.1335389083702174	DDPD	logHL
[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1	1.0413926851582251	DDPD	logHL
CC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I	1.3617278360175928	DDPD	logHL
CC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I	0.3222192947339193	DDPD	logHL
OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O	-0.045757490560675115	DDPD	logHL
OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O	2.225309281725863	DDPD	logHL
OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O	-0.045757490560675115	DDPD	logHL
COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O	0.9030899869919435	DDPD	logHL
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO	-0.7781512503836427	DDPD	logHL
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO	0.3010299956639812	DDPD	logHL
CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1	0.6020599913279624	DDPD	logHL
C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN	1.0791812460476249	DDPD	logHL
C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN	0.0	DDPD	logHL
C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN	0.07918124604762482	DDPD	logHL
CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1	1.1522883443830565	DDPD	logHL
CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1	1.380211241711606	DDPD	logHL
N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F	1.0413926851582251	DDPD	logHL
N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F	1.0791812460476249	DDPD	logHL
NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1	-0.2924298239020636	DDPD	logHL
NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1	-0.23657200643706275	DDPD	logHL
[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1	1.0253058652647702	DDPD	logHL
[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1	1.1760912590556813	DDPD	logHL
[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1	1.1760912590556813	DDPD	logHL
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1	1.3617278360175928	DDPD	logHL
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1	1.390935107103379	DDPD	logHL
CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C	1.6989700043360187	DDPD	logHL
CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C	1.9777236052888478	DDPD	logHL
C1C2CNCC1C1=C2C=C2N=CC=NC2=C1	1.380211241711606	DDPD	logHL
COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1	1.414973347970818	DDPD	logHL
NNC1=NN=CC2=CC=CC=C12	0.6989700043360189	DDPD	logHL
NNC1=NN=CC2=CC=CC=C12	0.5910646070264992	DDPD	logHL
NNC1=NN=CC2=CC=CC=C12	0.24303804868629444	DDPD	logHL
NNC1=NN=CC2=CC=CC=C12	0.5228787452803371	DDPD	logHL
NNC1=NN=CC2=CC=CC=C12	0.6946051989335688	DDPD	logHL
NNC1=NN=CC2=CC=CC=C12	0.0	DDPD	logHL
[H]N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(N)=O	-0.2218487496163564	DDPD	logHL
COC1=NC(N)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	-0.3010299956639812	DDPD	logHL
CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1	0.6020599913279624	DDPD	logHL
CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O	-0.6020599913279624	DDPD	logHL
CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1	-0.060480747381381476	DDPD	logHL
CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1	1.0863598306747482	DDPD	logHL
[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C	0.9444826721501687	DDPD	logHL
C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O	0.8976270912904415	DDPD	logHL
C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O	0.7403626894942439	DDPD	logHL
C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O	1.5622928644564746	DDPD	logHL
CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1	0.8864907251724818	DDPD	logHL
OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1	-0.7958800173440752	DDPD	logHL
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O	-0.2730012720637379	DDPD	logHL
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O	0.0	DDPD	logHL
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O	-0.12493873660829995	DDPD	logHL
[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O	0.25527250510330607	DDPD	logHL
[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O	0.3010299956639812	DDPD	logHL
[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O	0.2304489213782739	DDPD	logHL
[H][C@]12SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O	0.7075701760979364	DDPD	logHL
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=C(O)C=C1)C(O)=O	0.3010299956639812	DDPD	logHL
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=C(O)C=C1)C(O)=O	0.25527250510330607	DDPD	logHL
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O	0.6532125137753437	DDPD	logHL
[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CC1=CC=CS1)OC)C(O)=O	-0.07918124604762498	DDPD	logHL
[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CC1=CC=CS1)OC)C(O)=O	-0.09151498112135022	DDPD	logHL
[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	0.17609125905568124	DDPD	logHL
[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3	0.7075701760979364	DDPD	logHL
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1	0.2787536009528289	DDPD	logHL
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1	-0.9843608656928236	DDPD	logHL
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1	-1.141663354030278	DDPD	logHL
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1	0.2304489213782739	DDPD	logHL
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1	0.6020599913279624	DDPD	logHL
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1	0.2787536009528289	DDPD	logHL
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1	0.2304489213782739	DDPD	logHL
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O	0.2787536009528289	DDPD	logHL
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O	1.6646419755561255	DDPD	logHL
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2	0.9344984512435677	DDPD	logHL
CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1	1.3010299956639813	DDPD	logHL
CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1	1.3979400086720377	DDPD	logHL
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I	0.3010299956639812	DDPD	logHL
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I	0.17609125905568124	DDPD	logHL
CN[C@@H](C)[C@H](O)C1=CC=CC=C1	0.7781512503836436	DDPD	logHL
[H][C@@]12CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)C1=NC=CC=C1O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@]1([H])CC(=O)[C@]([H])(CS[C@@H]3CN4CCC3CC4)CN1C(=O)[C@H](CC1=CC=C(C=C1)N(C)C)N(C)C2=O)C1=CC=CC=C1	-0.060480747381381476	DDPD	logHL
[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2	-0.2218487496163564	DDPD	logHL
[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2	0.17609125905568124	DDPD	logHL
COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O	1.4608978427565478	DDPD	logHL
COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O	1.4771212547196624	DDPD	logHL
COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O	1.7634279935629373	DDPD	logHL
[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21	1.4771212547196624	DDPD	logHL
[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21	1.6020599913279623	DDPD	logHL
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1	2.255272505103306	DDPD	logHL
OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O	0.0	DDPD	logHL
OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O	0.5440680443502757	DDPD	logHL
CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C	0.11394335230683679	DDPD	logHL
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3	0.36361197989214433	DDPD	logHL
[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1	1.380211241711606	DDPD	logHL
[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1	1.6434526764861874	DDPD	logHL
[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C	0.01703333929878037	DDPD	logHL
CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1	0.3010299956639812	DDPD	logHL
CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1	0.13033376849500614	DDPD	logHL
CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1	1.2787536009528289	DDPD	logHL
CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1	0.3222192947339193	DDPD	logHL
CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1	0.2787536009528289	DDPD	logHL
CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O	0.8585371975696391	DDPD	logHL
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O	0.8633228601204559	DDPD	logHL
NC1=CC(=CNC1=O)C1=CC=NC=C1	0.3010299956639812	DDPD	logHL
FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1	3.1283992687178066	DDPD	logHL
CN1N(C(=O)C=C1C)C1=CC=CC=C1	1.0791812460476249	DDPD	logHL
CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	1.6866362692622934	DDPD	logHL
NC1=NC(N)=C(C=C1)\N=N\C1=CC=CC=C1	0.8662873390841949	DDPD	logHL
[H][C@@]12C=C[C@H](OC(C)=O)[C@@H]3OC4=C(OC(C)=O)C=CC5=C4[C@]13CCN(C)[C@@H]2C5	-1.3802112417116057	DDPD	logHL
OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1	0.859738566197147	DDPD	logHL
CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F	1.3979400086720377	DDPD	logHL
[H][C@@]12OC3=C4C(C[C@H]5N(C)CC[C@@]14[C@@]5([H])CC[C@@H]2O)=CC=C3OC	0.534026106056135	DDPD	logHL
BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1	1.3222192947339193	DDPD	logHL
C[C@H](N)CC1=CC=CC=C1	1.2041199826559248	DDPD	logHL
C[C@H](N)CC1=CC=CC=C1	1.0934216851622351	DDPD	logHL
C[C@H](N)CC1=CC=CC=C1	0.8976270912904415	DDPD	logHL
C[C@H](N)CC1=CC=CC=C1	0.5854607295085007	DDPD	logHL
C[C@H](N)CC1=CC=CC=C1	1.255272505103306	DDPD	logHL
C[C@H](N)CC1=CC=CC=C1	0.8325089127062363	DDPD	logHL
CN[C@@H](C)CC1=CC=CC=C1	0.6532125137753437	DDPD	logHL
CC(C)NCC(O)COC1=CC=CC=C1OCC=C	0.037426497940623665	DDPD	logHL
O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1	1.7708520116421442	DDPD	logHL
O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1	1.7160033436347992	DDPD	logHL
[Zn]	3.8273692730538253	DDPD	logHL
[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1	1.414973347970818	DDPD	logHL
[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1	1.414973347970818	DDPD	logHL
CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSC[C@H](N)C(O)=O)C(O)=O	-0.06550154875643228	DDPD	logHL
[H][C@]12CC(SCC\N=C\N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O	0.0	DDPD	logHL
[H][C@]12CC(SCC\N=C\N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O	0.505149978319906	DDPD	logHL
[H][C@]12CC(SCC\N=C\N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O	-0.022276394711152253	DDPD	logHL
CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1	0.3222192947339193	DDPD	logHL
CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1	0.8388490907372553	DDPD	logHL
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)S2(=O)=O	-0.022276394711152253	DDPD	logHL
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)S2(=O)=O	-0.01322826573375516	DDPD	logHL
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O	0.0	DDPD	logHL
OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O	1.0791812460476249	DDPD	logHL
OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O	0.6074550232146685	DDPD	logHL
CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O	-0.3010299956639812	DDPD	logHL
CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O	0.568201724066995	DDPD	logHL
CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O	-0.3010299956639812	DDPD	logHL
CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1	0.5440680443502757	DDPD	logHL
CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1	2.7304592600457687	DDPD	logHL
CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1	3.4718781993072905	DDPD	logHL
CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1	2.9822712330395684	DDPD	logHL
CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1	2.929418925714293	DDPD	logHL
CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1	-0.09691001300805639	DDPD	logHL
CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1	0.7558748556724915	DDPD	logHL
CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=N1	1.0969100130080565	DDPD	logHL
OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1	1.3010299956639813	DDPD	logHL
OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1	2.658964842664435	DDPD	logHL
[H][C@]1(C[C@@H](CCC)CN1C)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O	0.7323937598229685	DDPD	logHL
[H][C@]1(C[C@@H](CCC)CN1C)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O	0.7323937598229685	DDPD	logHL
[H][C@]1(C[C@@H](CCC)CN1C)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O	1.0334237554869496	DDPD	logHL
[H][C@]1(C[C@@H](CCC)CN1C)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O	0.7481880270062004	DDPD	logHL
CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O	1.414973347970818	DDPD	logHL
FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl	1.2304489213782739	DDPD	logHL
FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl	1.4771212547196624	DDPD	logHL
FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl	1.1789769472931695	DDPD	logHL
CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C\C(\C)=C\[C@@H](O)CC(=O)CC1=NC(=CO1)C2=O	-0.1549019599857432	DDPD	logHL
CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C\C(\C)=C\[C@@H](O)CC(=O)CC1=NC(=CO1)C2=O	-0.13076828026902382	DDPD	logHL
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O	-0.6228152129185824	DDPD	logHL
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O	0.11947584090679889	DDPD	logHL
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O	0.03476210625921058	DDPD	logHL
NCCS(O)(=O)=O	0.021189299069938092	DDPD	logHL
ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1	-0.11918640771920865	DDPD	logHL
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	-0.045757490560675115	DDPD	logHL
[H][C@@]12C[C@@H](O)[C@@]3([H])[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@]4([H])CC[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\C2=C(\CCC=C(C)C)C(O)=O	0.7403626894942439	DDPD	logHL
NS(=O)(=O)C1=CC(=CC(N2CCCC2)=C1OC1=CC=CC=C1)C(O)=O	0.11394335230683679	DDPD	logHL
OC(=O)C1=NC(=O)NC(=O)N1	0.9542425094393249	DDPD	logHL
OC(=O)C1=NC(=O)NC(=O)N1	0.5563025007672873	DDPD	logHL
OC(=O)C1=NC(=O)NC(=O)N1	0.7520484478194386	DDPD	logHL
[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@@H](O)[C@H]1O	0.3979400086720376	DDPD	logHL
[H]CCC(O)=O	-0.9393021596463883	DDPD	logHL
S=P(N1CC1)(N1CC1)N1CC1	0.43136376415898736	DDPD	logHL
CN1CC(C2=CC=CC=C2)C2=C(C1)C(N)=CC=C2	0.8129133566428556	DDPD	logHL
CN(C)C\C=C(\C1=CC=C(Br)C=C1)C1=CC=CN=C1	0.7965743332104297	DDPD	logHL
CC(C)C1=NN=C(C)N1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)C1=CC=CC=C1	1.1072099696478683	DDPD	logHL
[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]	1.5797835966168101	DDPD	logHL
[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]	1.9822712330395684	DDPD	logHL
COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1	0.8450980400142568	DDPD	logHL
COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1	0.6989700043360189	DDPD	logHL
COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1	1.0791812460476249	DDPD	logHL
[H][C@]12C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2)C(\C)=C\C1=CSC(C)=N1	1.2304489213782739	DDPD	logHL
CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2	1.2041199826559248	DDPD	logHL
CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2	1.2041199826559248	DDPD	logHL
OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2	1.0791812460476249	DDPD	logHL
OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2	1.2787536009528289	DDPD	logHL
OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2	1.0	DDPD	logHL
[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]	0.7781512503836436	DDPD	logHL
C[C@H]1CNCCC2=CC=C(Cl)C=C12	1.0413926851582251	DDPD	logHL
OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N	0.17609125905568124	DDPD	logHL
OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N	0.22271647114758325	DDPD	logHL
CSC1=CC=C(C=C1)C(=O)C1=C(C)NC(=O)N1	0.287801729930226	DDPD	logHL
OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1	0.3979400086720376	DDPD	logHL
CCN(CC)C(=O)C1(CC1CN)C1=CC=CC=C1	0.8450980400142568	DDPD	logHL
CCN(CC)C(=O)C1(CC1CN)C1=CC=CC=C1	0.9542425094393249	DDPD	logHL
CCN(CC)C(=O)C1(CC1CN)C1=CC=CC=C1	0.6989700043360189	DDPD	logHL
CCN(CC)C(=O)C1(CC1CN)C1=CC=CC=C1	1.0791812460476249	DDPD	logHL
CCN(CC)C(=O)C1(CC1CN)C1=CC=CC=C1	0.8115750058705934	DDPD	logHL
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(NCC5=CC=C(C=C5)C5=CC=C(Cl)C=C5)[C@@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2	2.3891660843645326	DDPD	logHL
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(NCC5=CC=C(C=C5)C5=CC=C(Cl)C=C5)[C@@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2	1.983175072037813	DDPD	logHL
[H][C@@]1(NC(=O)C(=N/O)\C2=NSC(N)=N2)C(=O)N2C(C(O)=O)=C(CS[C@]12[H])\C=C1/CCN(C1=O)[C@]1([H])CCNC1	0.5185139398778874	DDPD	logHL
CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC	-0.5228787452803376	DDPD	logHL
CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O	1.1760912590556813	DDPD	logHL
OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1	1.414973347970818	DDPD	logHL
COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O	1.255272505103306	DDPD	logHL
COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O	1.414973347970818	DDPD	logHL
COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O	1.3617278360175928	DDPD	logHL
COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O	1.5185139398778875	DDPD	logHL
COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O	1.568201724066995	DDPD	logHL
COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O	1.4913616938342726	DDPD	logHL
CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1	1.0413926851582251	DDPD	logHL
CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1	0.8750612633917001	DDPD	logHL
CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1	0.9542425094393249	DDPD	logHL
ONC(=O)\C=C\C1=CC=CC(=C1)S(=O)(=O)NC1=CC=CC=C1	0.04139268515822508	DDPD	logHL
ONC(=O)\C=C\C1=CC=CC(=C1)S(=O)(=O)NC1=CC=CC=C1	0.2041199826559248	DDPD	logHL
OC(=O)C1=CC=CC(=C1)C1=NOC(=N1)C1=CC=CC=C1F	0.6020599913279624	DDPD	logHL
OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O	0.6020599913279624	DDPD	logHL
CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1	1.6812412373755872	DDPD	logHL
CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1	2.510545010206612	DDPD	logHL
CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1	1.9661417327390327	DDPD	logHL
[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31	1.6434526764861874	DDPD	logHL
[O-][N+](=O)C1=CN2C[C@@H](COC2=N1)OCC1=CC=C(OC(F)(F)F)C=C1	1.2342641243787893	DDPD	logHL
OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1	1.8375884382355112	DDPD	logHL
CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1	1.5185139398778875	DDPD	logHL
[Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O	0.0	DDPD	logHL
[Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O	1.380211241711606	DDPD	logHL
[Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O	1.9708116108725178	DDPD	logHL
CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1	0.7781512503836436	DDPD	logHL
CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1	0.47712125471966244	DDPD	logHL
CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1	0.6020599913279624	DDPD	logHL
CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1	0.17609125905568124	DDPD	logHL
CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1	0.17609125905568124	DDPD	logHL
[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1	0.6384892569546373	DDPD	logHL
[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1	1.0	DDPD	logHL
COCCO[C@@H]1[C@H](O)[C@@H](COP(S)(=O)O[C@@H]2[C@@H](COP(S)(=O)O[C@@H]3[C@@H](COP(S)(=O)O[C@@H]4[C@@H](COP(S)(=O)O[C@@H]5[C@@H](COP(S)(=O)O[C@H]6C[C@@H](O[C@@H]6COP(S)(=O)O[C@H]6C[C@@H](O[C@@H]6COP(S)(=O)O[C@H]6C[C@@H](O[C@@H]6COP(S)(=O)O[C@H]6C[C@@H](O[C@@H]6COP(S)(=O)O[C@H]6C[C@@H](O[C@@H]6COP(S)(=O)O[C@H]6C[C@@H](O[C@@H]6COP(S)(=O)O[C@H]6C[C@@H](O[C@@H]6COP(S)(=O)O[C@H]6C[C@@H](O[C@@H]6COP(S)(=O)O[C@H]6C[C@@H](O[C@@H]6COP(S)(=O)O[C@H]6C[C@@H](O[C@@H]6COP(S)(=O)O[C@@H]6[C@@H](COP(S)(=O)O[C@@H]7[C@@H](COP(S)(=O)O[C@@H]8[C@@H](COP(S)(=O)O[C@@H]9[C@@H](COP(S)(=O)O[C@@H]%10[C@@H](CO)O[C@H]([C@@H]%10OCCOC)N%10C=NC%11=C%10N=C(N)NC%11=O)O[C@H]([C@@H]9OCCOC)N9C=C(C)C(N)=NC9=O)O[C@H]([C@@H]8OCCOC)N8C=C(C)C(N)=NC8=O)O[C@H]([C@@H]7OCCOC)N7C=C(C)C(=O)NC7=O)O[C@H]([C@@H]6OCCOC)N6C=C(C)C(N)=NC6=O)N6C=NC7=C6N=CN=C7N)N6C=NC7=C6N=C(N)NC7=O)N6C=C(C)C(=O)NC6=O)N6C=C(C)C(N)=NC6=O)N6C=C(C)C(=O)NC6=O)N6C=NC7=C6N=C(N)NC7=O)N6C=C(C)C(N)=NC6=O)N6C=C(C)C(=O)NC6=O)N6C=C(C)C(=O)NC6=O)N6C=C(C)C(N)=NC6=O)O[C@H]([C@@H]5OCCOC)N5C=NC6=C5N=C(N)NC6=O)O[C@H]([C@@H]4OCCOC)N4C=C(C)C(N)=NC4=O)O[C@H]([C@@H]3OCCOC)N3C=NC4=C3N=CN=C4N)O[C@H]([C@@H]2OCCOC)N2C=C(C)C(N)=NC2=O)O[C@H]1N1C=C(C)C(N)=NC1=O	1.24551266781415	DDPD	logHL
CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1	0.9532763366673044	DDPD	logHL
CCOC1=CC(=CC=C1OC)[C@@H](CS(C)(=O)=O)N1C(=O)C2=CC=CC(NC(C)=O)=C2C1=O	0.8750612633917001	DDPD	logHL
CCOC1=CC(=CC=C1OC)[C@@H](CS(C)(=O)=O)N1C(=O)C2=CC=CC(NC(C)=O)=C2C1=O	0.7803173121401513	DDPD	logHL
[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	0.9777236052888477	DDPD	logHL
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O	1.380211241711606	DDPD	logHL
CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1	2.225309281725863	DDPD	logHL
[H][C@]12CCN(CCCC(=O)C3=CC=C(F)C=C3)C[C@@]1([H])C1=CC=CC3=C1N2CCN3C	1.3010299956639813	DDPD	logHL
[H][C@]12CCN(CCCC(=O)C3=CC=C(F)C=C3)C[C@@]1([H])C1=CC=CC3=C1N2CCN3C	1.3222192947339193	DDPD	logHL
NC(=O)O[C@@H](CN1N=CN=N1)C1=C(Cl)C=CC=C1	1.7403626894942439	DDPD	logHL
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C	0.7283537820212285	DDPD	logHL
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C	1.0663259253620379	DDPD	logHL
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C	0.829303772831025	DDPD	logHL
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C	0.9030899869919435	DDPD	logHL
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C	0.7160033436347992	DDPD	logHL
CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21	0.9822712330395684	DDPD	logHL
CC(=O)N[C@@H](CS)C(O)=O	0.7481880270062004	DDPD	logHL
CC(=O)N[C@@H](CS)C(O)=O	1.0413926851582251	DDPD	logHL
CC(=O)N[C@@H](CS)C(O)=O	0.7403626894942439	DDPD	logHL
[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O	0.6532125137753437	DDPD	logHL
CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1	2.584331224367531	DDPD	logHL
[H][C@@]1(OC(=O)C2=C1C=CC(OC)=C2OC)[C@]1([H])N(C)CCC2=CC3=C(OCO3)C(OC)=C12	0.3283796034387377	DDPD	logHL
C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C	1.0413926851582251	DDPD	logHL
NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=C(C=NC=C1)C2=O	1.1271047983648077	DDPD	logHL
[H][C@]12C[C@]([H])(N(C(=O)[C@@]3([H])CC4=C(CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@]3([H])C[C@@H](O)CN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N)C=CC=C4)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	0.146128035678238	DDPD	logHL
NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1	0.9030899869919435	DDPD	logHL
NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1	0.9030899869919435	DDPD	logHL
[H][C@@]1(CCC2=CC(O)=CC=C2[C@@]1([H])C1=CC=C(OCCN2CCCC2)C=C1)C1=CC=CC=C1	2.1583624920952498	DDPD	logHL
CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O	1.3222192947339193	DDPD	logHL
CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1	0.6020599913279624	DDPD	logHL
CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1	0.3783979009481377	DDPD	logHL
O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3O[C@H](CSCCC(O)=O)[C@@H](O[C@H]4O[C@H](CSCCC(O)=O)[C@@H](O[C@H]5O[C@H](CSCCC(O)=O)[C@@H](O[C@H]6O[C@H](CSCCC(O)=O)[C@@H](O[C@H]7O[C@H](CSCCC(O)=O)[C@@H](O[C@H]8O[C@H](CSCCC(O)=O)[C@@H](O[C@H]9O[C@H](CSCCC(O)=O)[C@@H](O[C@H]1O[C@@H]2CSCCC(O)=O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O	0.40312052117581787	DDPD	logHL
C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F	1.380211241711606	DDPD	logHL
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CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1	0.8692317197309762	DDPD	logHL
CC1=NN(C(=O)\C1=N/NC1=CC=CC(C2=CC=CC(=C2)C(O)=O)=C1O)C1=CC=C(C)C(C)=C1	1.423245873936808	DDPD	logHL
CC1=NN(C(=O)\C1=N/NC1=CC=CC(C2=CC=CC(=C2)C(O)=O)=C1O)C1=CC=C(C)C(C)=C1	1.4842998393467859	DDPD	logHL
[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O	0.0	DDPD	logHL
[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O	0.07918124604762482	DDPD	logHL
CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2	1.0791812460476249	DDPD	logHL
CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2	0.4623979978989561	DDPD	logHL
CNC(=O)C1=CN(N=C1)C1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(N)=N1	-1.3010299956639813	DDPD	logHL
CNC(=O)C1=CN(N=C1)C1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(N)=N1	-0.3010299956639812	DDPD	logHL
CNC(=O)C1=CN(N=C1)C1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(N)=N1	0.3010299956639812	DDPD	logHL
CNC(=O)C1=CN(N=C1)C1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(N)=N1	0.3010299956639812	DDPD	logHL
[O--].[O--].[O--].[O--].[Fe++].[Fe+3].[Fe+3]	1.1760912590556813	DDPD	logHL
COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1	0.47712125471966244	DDPD	logHL
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COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1	0.49554433754644844	DDPD	logHL
COC[C@@H](NC(C)=O)C(=O)NCC1=CC=CC=C1	1.089905111439398	DDPD	logHL
CC(C)CCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)CO)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O	2.5390760987927767	DDPD	logHL
CC(C)CCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)CO)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O	2.230448921378274	DDPD	logHL
[H][C@]1(CNC(=O)C2=CC=C(Cl)S2)CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O	0.8450980400142568	DDPD	logHL
[H][C@]1(CNC(=O)C2=CC=C(Cl)S2)CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O	1.0791812460476249	DDPD	logHL
[H][C@]1(CNC(=O)C2=CC=C(Cl)S2)CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O	0.8450980400142568	DDPD	logHL
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=C	1.0969100130080565	DDPD	logHL
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=C	1.0334237554869496	DDPD	logHL
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=C	0.9030899869919435	DDPD	logHL
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=C	0.9444826721501687	DDPD	logHL
COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1	0.9036325160842377	DDPD	logHL
[H]N([H])CC(=O)CCC(=O)OCCCCCC	-0.18708664335714442	DDPD	logHL
[H]N([H])CC(=O)CCC(=O)OCCCCCC	1.8808135922807914	DDPD	logHL
C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1	1.146128035678238	DDPD	logHL
C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1	0.724275869600789	DDPD	logHL
CC1C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)CO)C(C)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CCCNC(=N)N)CC(C)C)CCSC)CC4=CC=C(C=C4)O)CC(=O)O)C(=O)N)CCCCN)CO)CCCNC(=N)N)CCCCN	0.6627578316815741	DDPD	logHL
CC1C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)CO)C(C)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CCCNC(=N)N)CC(C)C)CCSC)CC4=CC=C(C=C4)O)CC(=O)O)C(=O)N)CCCCN)CO)CCCNC(=N)N)CCCCN	0.11394335230683679	DDPD	logHL
CC1C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)CO)C(C)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CCCNC(=N)N)CC(C)C)CCSC)CC4=CC=C(C=C4)O)CC(=O)O)C(=O)N)CCCCN)CO)CCCNC(=N)N)CCCCN	0.11394335230683679	DDPD	logHL
OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC	1.255272505103306	DDPD	logHL
[H][C@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](C[C@@]1([H])C(=O)N(C)CCCC\C=C/2)OC1=CC(=NC2=C1C=CC(OC)=C2C)C1=NC(=CS1)C(C)C)C(=O)NS(=O)(=O)C1CC1	1.6127838567197355	DDPD	logHL
[H][C@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](C[C@@]1([H])C(=O)N(C)CCCC\C=C/2)OC1=CC(=NC2=C1C=CC(OC)=C2C)C1=NC(=CS1)C(C)C)C(=O)NS(=O)(=O)C1CC1	1.0606978403536116	DDPD	logHL
CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1	1.0863598306747482	DDPD	logHL
[H][C@@]12C[C@]1([H])N([C@@H](C2)C#N)C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2	0.8750612633917001	DDPD	logHL
CC1=C(N(CC2=CC=C(OCCN3CCCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1	1.4771212547196624	DDPD	logHL
CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O	0.9030899869919435	DDPD	logHL
CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O	0.8260748027008264	DDPD	logHL
NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1	1.1760912590556813	DDPD	logHL
CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1	-1.1249387366083	DDPD	logHL
CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1	-0.8538719643217619	DDPD	logHL
COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1	1.3521825181113625	DDPD	logHL
[H][C@]12SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\C1=NSC(NP(O)(O)=O)=N1)C([O-])=O	-1.0457574905606752	DDPD	logHL
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1	1.3222192947339193	DDPD	logHL
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1	1.505149978319906	DDPD	logHL
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1	2.6830470382388496	DDPD	logHL
CC1=C(CCNCC2=CC=C(\C=C\C(=O)NO)C=C2)C2=CC=CC=C2N1	1.1172712956557642	DDPD	logHL
COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O	1.0791812460476249	DDPD	logHL
COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl	1.3521825181113625	DDPD	logHL
CNC(=O)C1=C(SC2=CC=C3C(NN=C3\C=C\C3=CC=CC=N3)=C2)C=CC=C1	0.6334684555795865	DDPD	logHL
NC1=CC=NC=C1	0.5440680443502757	DDPD	logHL
NC1=CC=NC=C1	0.7379873263334308	DDPD	logHL
NC1=CC=NC=C1	0.5563025007672873	DDPD	logHL
C[C@H](NCC1=CC=C(OCC2=CC(F)=CC=C2)C=C1)C(N)=O	1.335858911319818	DDPD	logHL
NC(=O)C1=CC2=CC(=CC=C2O1)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1	1.380211241711606	DDPD	logHL
NC(=O)C1=CC2=CC(=CC=C2O1)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1	1.4608978427565478	DDPD	logHL
NC(=O)C1=CC2=CC(=CC=C2O1)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1	1.1947917577219247	DDPD	logHL
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4	0.2041199826559248	DDPD	logHL
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4	0.3424226808222063	DDPD	logHL
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4	0.2041199826559248	DDPD	logHL
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4	0.3424226808222063	DDPD	logHL
CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O	3.127234419163234	DDPD	logHL
CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O	1.5171958979499742	DDPD	logHL
CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O	1.2695129442179163	DDPD	logHL
CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1	1.0453229787866574	DDPD	logHL
CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1	0.9242792860618817	DDPD	logHL
[H][C@@](C(=O)OC)(C1=CC=CC=C1)[C@@]1([H])CCCCN1	0.3424226808222063	DDPD	logHL
[H][C@@](C(=O)OC)(C1=CC=CC=C1)[C@@]1([H])CCCCN1	0.5854607295085007	DDPD	logHL
[H][C@@](C(=O)OC)(C1=CC=CC=C1)[C@@]1([H])CCCCN1	0.7752462597402364	DDPD	logHL
[H][C@@](C(=O)OC)(C1=CC=CC=C1)[C@@]1([H])CCCCN1	0.7551122663950712	DDPD	logHL
[H][C@@](C(=O)OC)(C1=CC=CC=C1)[C@@]1([H])CCCCN1	0.9030899869919435	DDPD	logHL
CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C	0.8750612633917001	DDPD	logHL
OC[C@H](O)[C@H](CO)[N+]12CC[N+]3(CC([O-])=O)CC[N+]4(CC([O-])=O)CC[N+](CC([O-])=O)(CC1)[Gd-]234	0.11394335230683679	DDPD	logHL
NC(N)=NCC1=CC(I)=CC=C1	1.1205739312058498	DDPD	logHL
CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O	0.05307844348341968	DDPD	logHL
C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	0.3424226808222063	DDPD	logHL
CCOC1=C(OCC)C=C(\C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1	0.9684829485539351	DDPD	logHL
CC(N\C(NC#N)=N\C1=CC=NC=C1)C(C)(C)C	0.3979400086720376	DDPD	logHL
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[H][C@@]12CC(=C)[C@]([H])(CC[C@@]3([H])C[C@@H](C)C(=C)[C@@]([H])(C[C@]4([H])O[C@H](C[C@H](O)CN)[C@H](OC)[C@@]4([H])CC(=O)C[C@@]4([H])CC[C@]5([H])O[C@@]6([H])[C@H]7O[C@@]8(C[C@]7([H])O[C@@]6([H])[C@@]([H])(O8)[C@@]5([H])O4)CC1)O3)O2	1.5774917998372253	DDPD	logHL
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CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F	2.1436392352745433	DDPD	logHL
CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F	2.2940250940953226	DDPD	logHL
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[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C	-0.5228787452803376	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	1.1789769472931695	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	1.380211241711606	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	1.1335389083702174	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	1.3138672203691535	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	1.0253058652647702	DDPD	logHL
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[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO	0.11394335230683679	DDPD	logHL
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COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1	1.5440680443502757	DDPD	logHL
[H][C@@]12C[C@]3([H])C[C@@H](CC[C@@]3([H])[C@H](\C=C\C3=CC=C(C=N3)C3=CC(F)=CC=C3)[C@]1([H])[C@@H](C)OC2=O)NC(=O)OCC	1.9242792860618816	DDPD	logHL
[H][C@@]12C[C@]3([H])C[C@@H](CC[C@@]3([H])[C@H](\C=C\C3=CC=C(C=N3)C3=CC(F)=CC=C3)[C@]1([H])[C@@H](C)OC2=O)NC(=O)OCC	2.2833012287035497	DDPD	logHL
[H][C@@]12C[C@]3([H])C[C@@H](CC[C@@]3([H])[C@H](\C=C\C3=CC=C(C=N3)C3=CC(F)=CC=C3)[C@]1([H])[C@@H](C)OC2=O)NC(=O)OCC	2.173186268412274	DDPD	logHL
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[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2	1.015778756389041	DDPD	logHL
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(O[C@H]3CCOC3)C=C2)=C1	1.0934216851622351	DDPD	logHL
CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)C1=CC=C2OCCOC2=C1	0.8129133566428556	DDPD	logHL
CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)C1=CC=C2OCCOC2=C1	0.9493900066449128	DDPD	logHL
CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)C1=CC=C2OCCOC2=C1	0.8864907251724818	DDPD	logHL
C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1	1.4756711883244296	DDPD	logHL
[H][C@]12CN(C[C@]1([H])OCCN2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1C#N)C(O)=O	1.1277525158329733	DDPD	logHL
CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1	1.5350408132511606	DDPD	logHL
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CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=NSC(N)=N1)C2=O)C([O-])=O	0.41161970596323016	DDPD	logHL
NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1	0.6989700043360189	DDPD	logHL
NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1	0.6989700043360189	DDPD	logHL
[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1	0.9138138523837167	DDPD	logHL
[H][C@]1(NC(=O)[C@@]([H])(NC(=O)[C@@H](CC2=CC=C(OCC)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)[C@@H](C)CC)[C@@H](C)O	-0.6777807052660807	DDPD	logHL
[H][C@]1(NC(=O)[C@@]([H])(NC(=O)[C@@H](CC2=CC=C(OCC)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)[C@@H](C)CC)[C@@H](C)O	0.2304489213782739	DDPD	logHL
NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O	0.2304489213782739	DDPD	logHL
CCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1	0.15836249209524964	DDPD	logHL
CCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1	0.2576785748691845	DDPD	logHL
CCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1	1.3769417571467586	DDPD	logHL
CC(C)OC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=C(Cl)C=N2)C=C(C)C(=C1)C1CCNCC1	1.6127838567197355	DDPD	logHL
CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1	0.5440680443502757	DDPD	logHL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O	-0.7136932611567259	DDPD	logHL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O	0.08517160973681343	DDPD	logHL
CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1	1.8195439355418688	DDPD	logHL
CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1	1.8573324964312685	DDPD	logHL
COC1=C(OC)C(OC)=C(CN2CCNCC2)C=C1	0.9030899869919435	DDPD	logHL
COC1=C(OC)C(OC)=C(CN2CCNCC2)C=C1	1.0791812460476249	DDPD	logHL
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]	1.6532125137753437	DDPD	logHL
CCC(=O)NC[C@@H]1C[C@H]1C1=CC=CC2=C1CCO2	0.11394335230683679	DDPD	logHL
CCC(=O)NC[C@@H]1C[C@H]1C1=CC=CC2=C1CCO2	-0.12493873660829995	DDPD	logHL
CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O	1.462397997898956	DDPD	logHL
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CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1	1.0791812460476249	DDPD	logHL
CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1	0.8260748027008264	DDPD	logHL
OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2	1.0413926851582251	DDPD	logHL
OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2	1.2787536009528289	DDPD	logHL
COC1=C(C=C2C(OC3=CC=C(NC(=O)NC4CC4)C(Cl)=C3)=CC=NC2=C1)C(N)=O	1.4471580313422192	DDPD	logHL
COC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(C=C2)N(C)C(=O)CN2CCN(C)CC2)C2=CC=CC=C2)=C1	1.0969100130080565	DDPD	logHL
COC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(C=C2)N(C)C(=O)CN2CCN(C)CC2)C2=CC=CC=C2)=C1	0.9777236052888477	DDPD	logHL
COC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(C=C2)N(C)C(=O)CN2CCN(C)CC2)C2=CC=CC=C2)=C1	0.9777236052888477	DDPD	logHL
COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1	1.3424226808222062	DDPD	logHL
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OCC1=C(O)C=CC(=C1)[C@@H](O)CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl	0.38021124171160603	DDPD	logHL
CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12	1.1139433523068367	DDPD	logHL
CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12	0.8864907251724818	DDPD	logHL
CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12	0.9084850188786497	DDPD	logHL
[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O	0.6532125137753437	DDPD	logHL
CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1	0.0	DDPD	logHL
CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1	0.4424797690644486	DDPD	logHL
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CN(CCO)CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C	0.22271647114758325	DDPD	logHL
[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O	0.8450980400142568	DDPD	logHL
[H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC	1.0606978403536116	DDPD	logHL
[H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC	1.2304489213782739	DDPD	logHL
[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2	0.9395192526186185	DDPD	logHL
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C	1.130333768495006	DDPD	logHL
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C	1.130333768495006	DDPD	logHL
C(COCC1C(C(C(C(O1)OCCO)OCCO)OCCO)OCCO)O.C(C1C(C(C(C(O1)O)O)O)O)O	1.2068258760318498	DDPD	logHL
C(COCC1C(C(C(C(O1)OCCO)OCCO)OCCO)OCCO)O.C(C1C(C(C(C(O1)O)O)O)O)O	1.0791812460476249	DDPD	logHL
OS(=O)(=O)CCS	-0.44369749923271273	DDPD	logHL
OS(=O)(=O)CCS	0.06818586174616162	DDPD	logHL
CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1	0.9420080530223133	DDPD	logHL
CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12	1.1760912590556813	DDPD	logHL
CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12	1.2174839442139063	DDPD	logHL
COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1	0.9542425094393249	DDPD	logHL
COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1	0.9542425094393249	DDPD	logHL
OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O	2.5563025007672873	DDPD	logHL
[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]	0.9777236052888477	DDPD	logHL
[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]	1.146128035678238	DDPD	logHL
[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]	1.0413926851582251	DDPD	logHL
O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1	1.9822712330395684	DDPD	logHL
O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1	1.7353593330017107	DDPD	logHL
[Gd+3].OC(=O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1	0.146128035678238	DDPD	logHL
[Gd+3].OC(=O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1	0.3010299956639812	DDPD	logHL
CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I	-0.7781512503836427	DDPD	logHL
CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I	0.17609125905568124	DDPD	logHL
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I	-0.6608799547278801	DDPD	logHL
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I	-0.407083388111907	DDPD	logHL
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I	0.2304489213782739	DDPD	logHL
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I	0.35856931677276255	DDPD	logHL
[99Tc].[H]OC(=O)C([H])([H])N(C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])C1=C(C(Br)=C(C([H])=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	0.7795964912578245	DDPD	logHL
O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O	0.7795964912578245	DDPD	logHL
[99Tc].OC(P(O)(O)=O)P(O)(O)=O	-1.2340832060333682	DDPD	logHL
[99Tc].OC(P(O)(O)=O)P(O)(O)=O	-0.3467874862246563	DDPD	logHL
[99Tc].OC(P(O)(O)=O)P(O)(O)=O	0.38021124171160603	DDPD	logHL
COCC(=O)NC1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I	-0.619788758288394	DDPD	logHL
COCC(=O)NC1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I	0.3010299956639812	DDPD	logHL
COCC(=O)NC1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I	0.7923916894982539	DDPD	logHL
COCC(=O)NC1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I	0.414973347970818	DDPD	logHL
[Tc+].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-]	0.7795964912578245	DDPD	logHL
[Tc+].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-]	-1.144682794804057	DDPD	logHL
[Tc+].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-]	-1.5740312677277184	DDPD	logHL
[Tc+].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-]	0.7781512503836436	DDPD	logHL
[Tc+].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-]	-0.3010299956639812	DDPD	logHL
[99Tc].CC(C)C1=CC=CC(C(C)C)=C1NC(=O)CN(CC(O)=O)CC(O)=O	0.7795964912578245	DDPD	logHL
[99Tc].CC(C)C1=CC=CC(C(C)C)=C1NC(=O)CN(CC(O)=O)CC(O)=O	-0.4993976494308142	DDPD	logHL
CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12	1.3096301674258988	DDPD	logHL
COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C	0.7596678446896304	DDPD	logHL
COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C	0.7558748556724915	DDPD	logHL
CCOC1=CC=CC=C1OCC1CNCCO1	0.6127838567197355	DDPD	logHL
[H][C@@]12OC3=C(OCCN4CCOCC4)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O	1.6532125137753437	DDPD	logHL
[H][C@@]12OC3=C(OCCN4CCOCC4)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O	1.7403626894942439	DDPD	logHL
[H][C@@]12OC3=C(OCCN4CCOCC4)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O	1.6532125137753437	DDPD	logHL
NC(=O)CN1CCCC1=O	0.6989700043360189	DDPD	logHL
NC(=O)CN1CCCC1=O	0.6989700043360189	DDPD	logHL
CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1	1.1760912590556813	DDPD	logHL
CC(C)CC1=CC=C(C=C1)[C@H](C)C(O)=O	0.5378190950732742	DDPD	logHL
CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O	0.785329835010767	DDPD	logHL
CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O	0.33243845991560533	DDPD	logHL
[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1	0.0	DDPD	logHL
[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1	0.5563025007672873	DDPD	logHL
CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC	1.2041199826559248	DDPD	logHL
[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1	0.7596678446896304	DDPD	logHL
COC1=NC(C)=NC(Cl)=C1NC1=NCCN1	0.3521825181113625	DDPD	logHL
COC1=NC(C)=NC(Cl)=C1NC1=NCCN1	0.43136376415898736	DDPD	logHL
COC1=NC(C)=NC(Cl)=C1NC1=NCCN1	0.3424226808222063	DDPD	logHL
FC1=CN(C2CCCO2)C(=O)NC1=O	1.0413926851582251	DDPD	logHL
FC1=CN(C2CCCO2)C(=O)NC1=O	0.9390197764486664	DDPD	logHL
[Sr++].[Sr++].[O-]C(=O)CN(CC([O-])=O)C1=C(C#N)C(CC([O-])=O)=C(S1)C([O-])=O	1.7781512503836436	DDPD	logHL
OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1	0.8692317197309762	DDPD	logHL
COC1=CC=C(CN([C@@H](C)C2=NC(=CN2)C2=CC=CC=C2)C(=O)[C@@H](N)CC2=C(C)C=C(C=C2C)C(N)=O)C=C1C(O)=O	0.6857417386022636	DDPD	logHL
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4	-0.5228787452803376	DDPD	logHL
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4	0.11394335230683679	DDPD	logHL
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4	-0.09691001300805639	DDPD	logHL
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4	-0.16536739366390835	DDPD	logHL
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4	-0.6575773191777937	DDPD	logHL
[K+].[K+].[K+].[K+].[K+].[Bi+3].[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O.[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O	2.0791812460476247	DDPD	logHL
CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1	0.2041199826559248	DDPD	logHL
C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	2.24551266781415	DDPD	logHL
C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	2.171726453653231	DDPD	logHL
CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)CCC(O)=O	1.021189299069938	DDPD	logHL
[131I-]	2.2854672904600575	DDPD	logHL
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1	1.3617278360175928	DDPD	logHL
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1	1.4546924492394768	DDPD	logHL
[H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCC\C=C/2)NC(=O)C1=CN=C(C)C=N1)OC1=NC2=C(C=CC=C2)C2=C1C=CC=C2)C(=O)NS(=O)(=O)C1CC1	0.9400181550076633	DDPD	logHL
CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1	0.47712125471966244	DDPD	logHL
CC(=O)NC1C(C(C(OC1O)OS(=O)(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	1.1760912590556813	DDPD	logHL
CC(=O)NC1C(C(C(OC1O)OS(=O)(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	0.6611814434466188	DDPD	logHL
CC(=O)NC1C(C(C(OC1O)OS(=O)(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	0.7132104434506293	DDPD	logHL
Cl[Tl]	-1.0791812460476249	DDPD	logHL
Cl[Tl]	1.6020599913279623	DDPD	logHL
CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O	-0.3010299956639812	DDPD	logHL
[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O	0.04139268515822508	DDPD	logHL
[F-].[Na+]	0.8129133566428556	DDPD	logHL
O=C1NC=CC(=O)N1.FC1=CN(C2CCCO2)C(=O)NC1=O	-0.3010299956639812	DDPD	logHL
[Na+].[Na+].[Na+].[Na+].CC1=C(OP([O-])([O-])=O)C2=CC=CC=C2C(OP([O-])([O-])=O)=C1	-0.3440616119657532	DDPD	logHL
ClC1=C(CN2CCCC2=N)NC(=O)NC1=O	0.3222192947339193	DDPD	logHL
OP(O)(O)=O	0.9030899869919435	DDPD	logHL
OP(O)(O)=O	0.9030899869919435	DDPD	logHL
[99Tc].S1SSSSSSS1	0.7795964912578245	DDPD	logHL
[99Tc].S1SSSSSSS1	-1.3802112417116057	DDPD	logHL
[Mg++].[Cl-].[Cl-]	1.4424797690644486	DDPD	logHL
O.O.O.O.[Mg++].CC([O-])=O.CC([O-])=O	1.4424797690644486	DDPD	logHL
[K+].OP(O)([O-])=O	0.8864907251724818	DDPD	logHL
[K+].OP(O)([O-])=O	1.2304489213782739	DDPD	logHL
[K+].[K+].OP([O-])([O-])=O	0.8864907251724818	DDPD	logHL
[K+].[K+].OP([O-])([O-])=O	1.2304489213782739	DDPD	logHL
[K+].[O-][Cl](=O)(=O)=O	0.8450980400142568	DDPD	logHL
OC[C@@H](O)[C@H](O)[C@@H](O)C=O	0.09691001300805642	DDPD	logHL
[123I-]	1.1205739312058498	DDPD	logHL
[111In+3].[O-]C1=CC=CC2=C1N=CC=C2.[O-]C1=CC=CC2=C1N=CC=C2.[O-]C1=CC=CC2=C1N=CC=C2	0.6180480967120927	DDPD	logHL
[111In+3].[O-]C1=CC=CC2=C1N=CC=C2.[O-]C1=CC=CC2=C1N=CC=C2.[O-]C1=CC=CC2=C1N=CC=C2	1.954242509439325	DDPD	logHL
[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O	1.591064607026499	DDPD	logHL
[Mg++].[O-]C([O-])=O	1.4424797690644486	DDPD	logHL
CN(C(=O)CC(=O)N(C)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I	0.3074960379132129	DDPD	logHL
[H]\C(CN1CCCC1)=C(\C1=CC=C(C)C=C1)C1=CC=CC(=N1)C(\[H])=C(/[H])C(O)=O	0.2787536009528289	DDPD	logHL
[H]\C(CN1CCCC1)=C(\C1=CC=C(C)C=C1)C1=CC=CC(=N1)C(\[H])=C(/[H])C(O)=O	0.5440680443502757	DDPD	logHL
[H]\C(CN1CCCC1)=C(\C1=CC=C(C)C=C1)C1=CC=CC(=N1)C(\[H])=C(/[H])C(O)=O	0.5797835966168101	DDPD	logHL
N[14C](N)=O	1.0791812460476249	DDPD	logHL
N[14C](N)=O	2.9822712330395684	DDPD	logHL
COC1=CC=C(O)C=C1	0.0	DDPD	logHL
[O--].[O--].[O--].[Na+].[Fe+3].[Fe+3].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	0.0	DDPD	logHL
[O--].[O--].[O--].[Na+].[Fe+3].[Fe+3].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	-0.08354605145007493	DDPD	logHL
[O--].[O--].[O--].[Na+].[Fe+3].[Fe+3].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	0.16136800223497488	DDPD	logHL
[O--].[O--].[O--].[Na+].[Fe+3].[Fe+3].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	0.3010299956639812	DDPD	logHL
[O--].[O--].[O--].[Na+].[Fe+3].[Fe+3].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	0.3979400086720376	DDPD	logHL
O=[Ti]=O	3.526339277389844	DDPD	logHL
O=[Ti]=O	2.526339277389844	DDPD	logHL
O=[Ti]=O	3.3246939138617746	DDPD	logHL
COC(=O)C1=CC=CC=C1O	0.3979400086720376	DDPD	logHL
COC(=O)C1=CC=CC=C1O	1.0791812460476249	DDPD	logHL
[Na+].[Na+].OCC(O)COP([O-])([O-])=O	0.31386722036915343	DDPD	logHL
CC(C)C[C@H](NC(=O)CNC(=O)C1=CC(Cl)=CC=C1Cl)B(O)O	2.357934847000454	DDPD	logHL
CC(C)C[C@H](NC(=O)CNC(=O)C1=CC(Cl)=CC=C1Cl)B(O)O	1.9867717342662448	DDPD	logHL
CN[C@H](C)CC1=CC=CC=C1	1.150756439860309	DDPD	logHL
C=CO	0.17609125905568124	DDPD	logHL
C=CO	-0.9208187539523752	DDPD	logHL
O[Se](O)(=O)=O	2.4955443375464483	DDPD	logHL
O[Se](O)(=O)=O	2.1522883443830563	DDPD	logHL
Cl[Al](Cl)Cl	0.7234556720351858	DDPD	logHL
OC1=CC(O)=CC=C1	1.146128035678238	DDPD	logHL
CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	0.24303804868629444	DDPD	logHL
FS(F)(F)(F)(F)F	-0.7781512503836427	DDPD	logHL
N	-3.079181246047642	DDPD	logHL
CC1=CC(O)=CC(C)=C1Cl	0.2304489213782739	DDPD	logHL
CC1=CC(O)=CC(C)=C1Cl	1.0	DDPD	logHL
O[Se](O)=O	2.8573324964312685	DDPD	logHL
[Cr]	1.4471580313422192	DDPD	logHL
CCCCOC(=O)C1=CC=C(N)C=C1	0.17609125905568124	DDPD	logHL
CCCCOC(=O)C1=CC=C(N)C=C1	2.6020599913279625	DDPD	logHL
[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1	0.24303804868629444	DDPD	logHL
CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC	-1.9228340451877024	DDPD	logHL
CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC	-0.08354605145007493	DDPD	logHL
CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC	0.9485759586429284	DDPD	logHL
[Ca++].OC[C@H](O)[C@@H](O)C([O-])=O.OC[C@H](O)[C@@H](O)C([O-])=O	0.43136376415898736	DDPD	logHL
OC(=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C(O)=C(I)C=C12	-1.4771212547196628	DDPD	logHL
OC(=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C(O)=C(I)C=C12	0.22184874961635725	DDPD	logHL
OC(=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C(O)=C(I)C=C12	-0.3010299956639812	DDPD	logHL
OC(=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C(O)=C(I)C=C12	-0.3010299956639812	DDPD	logHL
CCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C1	0.36172783601759284	DDPD	logHL
CC1=CC=C(\C=C2/C3CCC(C)(C2=O)C3(C)C)C=C1	1.1760912590556813	DDPD	logHL
CC1=CC=C(\C=C2/C3CCC(C)(C2=O)C3(C)C)C=C1	1.1760912590556813	DDPD	logHL
CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2	0.47712125471966244	DDPD	logHL
[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C	0.5440680443502757	DDPD	logHL
[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C	1.1139433523068367	DDPD	logHL
[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C	1.146128035678238	DDPD	logHL
[H][C@@]12CCCN1C(=O)[C@]([H])([C@H](C)CC)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C	0.5440680443502757	DDPD	logHL
[H][C@@]12CCCN1C(=O)[C@]([H])([C@H](C)CC)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C	1.1139433523068367	DDPD	logHL
[H][C@@]12CCCN1C(=O)[C@]([H])([C@H](C)CC)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C	1.146128035678238	DDPD	logHL
OCCOC(=O)C1=CC=CC=C1O	-0.5740312677277183	DDPD	logHL
OCCOC(=O)C1=CC=CC=C1O	0.6020599913279624	DDPD	logHL
OB(O)O	1.2671717284030137	DDPD	logHL
CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1	0.21748394421390627	DDPD	logHL
CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1	0.9934362304976118	DDPD	logHL
CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=CC=C(C=C3N1)C#N)C2=O	1.5185139398778875	DDPD	logHL
CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=CC=C(C=C3N1)C#N)C2=O	1.4913616938342726	DDPD	logHL
CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=CC=C(C=C3N1)C#N)C2=O	1.0681858617461617	DDPD	logHL
CC(C)(O)C(Cl)(Cl)Cl	2.3930484664167784	DDPD	logHL
[H][C@@]12OC\C3=C/C=C/[C@H](C)C\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(C\C(=N/OC)[C@H](C)[C@H](O5)C(\C)=C\C(C)C)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O	2.68556261115823	DDPD	logHL
OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2	0.6989700043360189	DDPD	logHL
[H][C@]1(CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)C1=NC=C(N1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CN=C(N3)[C@]3([H])CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1	1.380211241711606	DDPD	logHL
COC1=CC2=NC3=C(CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4CC4)O3)C(C)(C)C)N=C2C=C1	1.4913616938342726	DDPD	logHL
CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1	1.3521825181113625	DDPD	logHL
COC1=CN=C(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)C2=C1C=CC(Cl)=C2	1.2430380486862944	DDPD	logHL
COC1=CN=C(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)C2=C1C=CC(Cl)=C2	1.3010299956639813	DDPD	logHL
CCN(C)[C@@H](C)[C@H](O)C1=CC=CC=C1	0.6532125137753437	DDPD	logHL
[Na+].CC[Hg]SC1=CC=CC=C1C([O-])=O	3.0791812460476247	DDPD	logHL
CCOCCN1C(=NC2=CC=CC=C12)C1CCN(CCC2=CC=C(C=C2)C(C)(C)C(O)=O)CC1	1.1613680022349748	DDPD	logHL
CCOCCN1C(=NC2=CC=CC=C12)C1CCN(CCC2=CC=C(C=C2)C(C)(C)C(O)=O)CC1	0.7126497016272114	DDPD	logHL
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1	0.7075701760979364	DDPD	logHL
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1	0.8325089127062363	DDPD	logHL
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1	0.04139268515822508	DDPD	logHL
CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1	1.2013971243204515	DDPD	logHL
CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1	1.089905111439398	DDPD	logHL
CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1	0.7708520116421442	DDPD	logHL
CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1	0.9395192526186185	DDPD	logHL
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]	1.380211241711606	DDPD	logHL
CS(=O)(=O)C1=C2N(CC3=CC=C(Cl)C=C3)C3=C(CC[C@@H]3CC(O)=O)C2=CC(F)=C1	1.0718820073061255	DDPD	logHL
OC1=CC=CC(=C1)C-1=C2\CCC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\-1N2)C1=CC(O)=CC=C1)C1=CC(O)=CC=C1)\C1=CC(O)=CC=C1	1.8129133566428555	DDPD	logHL
OC1=CC=CC(=C1)C-1=C2\CCC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\-1N2)C1=CC(O)=CC=C1)C1=CC(O)=CC=C1)\C1=CC(O)=CC=C1	1.4771212547196624	DDPD	logHL
OC1=CC=CC(=C1)C-1=C2\CCC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\-1N2)C1=CC(O)=CC=C1)C1=CC(O)=CC=C1)\C1=CC(O)=CC=C1	1.8325089127062364	DDPD	logHL
OC1=CC=CC(=C1)C-1=C2\CCC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\-1N2)C1=CC(O)=CC=C1)C1=CC(O)=CC=C1)\C1=CC(O)=CC=C1	1.9614210940664483	DDPD	logHL
C[C@@H](C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@](O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1	2.113943352306837	DDPD	logHL
C[C@@H](C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@](O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1	2.113943352306837	DDPD	logHL
C[C@@H](C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@](O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1	2.041392685158225	DDPD	logHL
C[C@@H](C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@](O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1	2.060697840353612	DDPD	logHL
C[C@@H](C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@](O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1	1.9390197764486665	DDPD	logHL
NC1=CC=NC=C1N	0.3979400086720376	DDPD	logHL
NC1=CC=NC=C1N	0.6020599913279624	DDPD	logHL
CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)C1=CC(OC)=C(C=C41)[C@]1(C[C@@H]3C[C@H](C[N@@](C3)CC3=C1NC1=CC=CC=C31)C(C)(F)F)C(=O)OC)[C@](O)([C@@H]2OC(C)=O)C(=O)OC	1.6020599913279623	DDPD	logHL
CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)C1=CC(OC)=C(C=C41)[C@]1(C[C@@H]3C[C@H](C[N@@](C3)CC3=C1NC1=CC=CC=C31)C(C)(F)F)C(=O)OC)[C@](O)([C@@H]2OC(C)=O)C(=O)OC	2.0791812460476247	DDPD	logHL
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O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OCCCCO[N+]([O-])=O)CCC1=CC=CC=C1	0.25527250510330607	DDPD	logHL
O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OCCCCO[N+]([O-])=O)CCC1=CC=CC=C1	0.3222192947339193	DDPD	logHL
O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OCCCCO[N+]([O-])=O)CCC1=CC=CC=C1	0.6627578316815741	DDPD	logHL
CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O	0.26245108973042947	DDPD	logHL
CN1C=NC2=C(F)C(NC3=C(Cl)C=C(Br)C=C3)=C(C=C12)C(=O)NOCCO	0.7923916894982539	DDPD	logHL
CN1C=NC2=C(F)C(NC3=C(Cl)C=C(Br)C=C3)=C(C=C12)C(=O)NOCCO	0.9956351945975499	DDPD	logHL
CN1C=NC2=C(F)C(NC3=C(Cl)C=C(Br)C=C3)=C(C=C12)C(=O)NOCCO	1.1139433523068367	DDPD	logHL
[H][C@@]12OC3=C4C(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC(C(=O)NC(C)(C)C1=NC(=NO1)C1=CC=CC=C1)=C2O)=CC=C3O	1.0413926851582251	DDPD	logHL
[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=CC=CC=C13)N2C	0.7481880270062004	DDPD	logHL
CC#CC(=O)N1CCC[C@H]1C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1	-0.045757490560675115	DDPD	logHL
CN(C(=O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I	0.36172783601759284	DDPD	logHL
COC(=O)N[C@@H](C)CNC1=NC=CC(=N1)C1=CN(N=C1C1=CC(Cl)=CC(NS(C)(=O)=O)=C1F)C(C)C	0.5440680443502757	DDPD	logHL
CN1CCC(CC1)C(=O)C1=CC=CC(NC(=O)C2=C(F)C=C(F)C=C2F)=N1	0.7558748556724915	DDPD	logHL
C1CC1C(NC1=NCCO1)C1CC1	0.919078092376074	DDPD	logHL
[H]\C(=C(\[H])C1=CC(OC)=C(OC)C=C1)C1=NC2=C(N1C)C(=O)N(CC)C(=O)N2CC	1.8228216453031045	DDPD	logHL
CN1N=CN=C1[C@@H]1[C@H](NC2=C3C1=NNC(=O)C3=CC(F)=C2)C1=CC=C(F)C=C1	1.954242509439325	DDPD	logHL
CNC(=O)C1=C(F)C=C(C=C1)C1=NN2C(CC3=CC4=C(C=C3)N=CC=C4)=CN=C2N=C1	0.8129133566428556	DDPD	logHL
CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1	1.0969100130080565	DDPD	logHL
CN[C@@]1(CCCCC1=O)C1=CC=CC=C1Cl	0.9777236052888477	DDPD	logHL
CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)C=C1	1.146128035678238	DDPD	logHL
CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N	1.0791812460476249	DDPD	logHL
CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N	1.1643528557844371	DDPD	logHL
FC1=C(C=CC(=C1)C#N)[C@H]1CCC2=CN=CN12	0.6020599913279624	DDPD	logHL
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O	-1.7781512503836427	DDPD	logHL
CN(CCN1CCC(CC1)OC(=O)NC1=CC=CC=C1C1=CC=CC=C1)C(=O)C1=CC=C(CN2CCC(CC2)C(N)=O)C=C1	1.664171705361931	DDPD	logHL
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O	0.9542425094393249	DDPD	logHL
CNC(=O)C1=CC=C(C=C1F)N1C(=S)N(C(=O)C11CCC1)C1=CC(=C(N=C1)C#N)C(F)(F)F	1.8573324964312685	DDPD	logHL
COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1	1.2671717284030137	DDPD	logHL
COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1	1.255272505103306	DDPD	logHL
FC(F)(F)C1=CC(=CC(=C1)C1=NN(\C=C/C(=O)NNC2=NC=CN=C2)C=N1)C(F)(F)F	0.8450980400142568	DDPD	logHL
NC1=NC(N2C=C(C(O)=O)C(=O)C3=CC(F)=C(N4CC(O)C4)C(Cl)=C23)=C(F)C=C1F	0.568201724066995	DDPD	logHL
NC1=NC(N2C=C(C(O)=O)C(=O)C3=CC(F)=C(N4CC(O)C4)C(Cl)=C23)=C(F)C=C1F	0.8027737252919757	DDPD	logHL
NC1=NC(N2C=C(C(O)=O)C(=O)C3=CC(F)=C(N4CC(O)C4)C(Cl)=C23)=C(F)C=C1F	0.3222192947339193	DDPD	logHL
CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C=C12)C(=O)NOCCO	0.5440680443502757	DDPD	logHL
COC1=CC=CC(=C1F)C1=C(C)N(CC2=C(C=CC=C2F)C(F)(F)F)C(=O)N(C[C@H](NCCCC(O)=O)C2=CC=CC=C2)C1=O	0.6989700043360189	DDPD	logHL
CN1CCN(CC1)C1=CC=C(C(=O)NC2=NNC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(NC2CCOCC2)=C1	1.3010299956639813	DDPD	logHL
CN1CCN(CC1)C1=CC=C(C(=O)NC2=NNC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(NC2CCOCC2)=C1	1.6020599913279623	DDPD	logHL
[O-][N+](=O)C1=NC=CN1CC(=O)NCC1=CC=CC=C1	1.1228709228644356	DDPD	logHL
OC(=O)C1CCN(CC1)C1=C(Cl)C=C(C=N1)C(=O)NC1=NC(C2=CC(Cl)=CS2)=C(S1)N1CCN(CC1)C1CCCCC1	1.2787536009528289	DDPD	logHL
CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1	1.2624510897304295	DDPD	logHL
COC1=CC(NC2=NC=C(F)C(NC3=NC4=C(OC(C)(C)C(=O)N4COP(O)(O)=O)C=C3)=N2)=CC(OC)=C1OC	1.1760912590556813	DDPD	logHL
[H][C@@]12CC3=C(CN(C)OC)C=CC(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2	1.3324384599156054	DDPD	logHL
COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F	1.0791812460476249	DDPD	logHL
OB1O[C@H](CC(O)=O)CC[C@@H]1NC(=O)CC1=CC=CS1	0.22530928172586284	DDPD	logHL
OB1O[C@H](CC(O)=O)CC[C@@H]1NC(=O)CC1=CC=CS1	0.12710479836480765	DDPD	logHL
C[C@H]1OC2=C(N)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=C1C=C(F)C=C2	1.380211241711606	DDPD	logHL
COC1=CC(=CC(OC)=C1)N(CCNC(C)C)C1=CC=C2N=CC(=NC2=C1)C1=CN(C)N=C1	1.7708520116421442	DDPD	logHL
COC1=CC(=CC(OC)=C1)N(CCNC(C)C)C1=CC=C2N=CC(=NC2=C1)C1=CN(C)N=C1	1.7403626894942439	DDPD	logHL
CC1=NN(C(=O)C1)C1=CC=CC=C1	0.7201593034059569	DDPD	logHL
CC1=NN(C(=O)C1)C1=CC=CC=C1	0.38021124171160603	DDPD	logHL
CC1=NN(C(=O)C1)C1=CC=CC=C1	0.37291200297010657	DDPD	logHL
CSC1=NC2=C(N1)C=C(Cl)C(OC1=CC=CC(Cl)=C1Cl)=C2	1.146128035678238	DDPD	logHL
CSC1=NC2=C(N1)C=C(Cl)C(OC1=CC=CC(Cl)=C1Cl)=C2	1.0413926851582251	DDPD	logHL
COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1	1.3979400086720377	DDPD	logHL
CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1	1.14921911265538	DDPD	logHL
CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1	1.3031960574204888	DDPD	logHL
CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1	1.3443922736851108	DDPD	logHL
CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1	1.1818435879447726	DDPD	logHL
CN1CCOC(C2=CC=CC=C2)C2=CC=CC=C2C1	0.6989700043360189	DDPD	logHL
CN1C(=O)NN=C1CN1C=CC(=C(OC2=CC(=CC(Cl)=C2)C#N)C1=O)C(F)(F)F	1.1760912590556813	DDPD	logHL
[H][C@@]12CC3=C(F)C=C(NC(=O)CN4CCCC4)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2	1.3010299956639813	DDPD	logHL
CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3	1.255272505103306	DDPD	logHL
CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3	1.2201080880400552	DDPD	logHL
CO[C@]1(NC(=O)C(C(O)=O)C2=CSC=C2)[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O	0.6127838567197355	DDPD	logHL
CCC1=CC(=CC=C1CN1CC(C1)C(O)=O)C(\C)=N\OCC1=CC=C(C2CCCCC2)C(=C1)C(F)(F)F	1.4771212547196624	DDPD	logHL
OS(=O)(=O)ON1[C@H]2C[N@]([C@@H](CC2)C(=O)NC2CCNCC2)C1=O	0.19728055812561932	DDPD	logHL
COC(=O)CC[C@@H]1N=C(C2=CC=CC=N2)C2=CC(Br)=CC=C2N2C(C)=CN=C12	-0.12493873660829995	DDPD	logHL
[H][C@@]12CC3=C(C=C(CNCC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C	1.209515014542631	DDPD	logHL
[H][C@@]12CC3=C(C=C(CNCC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C	1.1760912590556813	DDPD	logHL
N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)N2C(=O)NC3=NC=CC=C23)C2=C1C=CC=N2)C1=C(F)C(F)=CC=C1	1.0413926851582251	DDPD	logHL
NC(=O)C1=NC(F)=CN=C1O	0.5740312677277188	DDPD	logHL
COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21	1.5921767573958667	DDPD	logHL
COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21	1.4014005407815442	DDPD	logHL
NC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)N1CCCCC1	0.9030899869919435	DDPD	logHL
CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N=C1NC1=CC=CC(=C1)S(=O)(=O)NC(C)(C)C	2.0569048513364727	DDPD	logHL
CN(C1CCN(CC1)C1=NC2=C(C=CC=C2)N1CC1=CC=C(F)C=C1)C1=NC=CC(=O)N1	0.9822712330395684	DDPD	logHL
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](C[C@H](N)[C@@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H]2O)NC(=O)[C@@H](O)CCN)OC[C@]1(C)O	0.5440680443502757	DDPD	logHL
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](C[C@H](N)[C@@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H]2O)NC(=O)[C@@H](O)CCN)OC[C@]1(C)O	0.5314789170422551	DDPD	logHL
[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4NC4=CC=C(OC)C=C54)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@@]2([H])N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31	1.7075701760979363	DDPD	logHL
[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4NC4=CC=C(OC)C=C54)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@@]2([H])N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31	1.7048366062114038	DDPD	logHL
CC(C)(C)C1=CC(=CC=C1N1CCCC1)C1=CC(=CC=C1OCCO)C1=CC=C(C=C1)C(O)=O	0.7403626894942439	DDPD	logHL
[H][C@@]12C(=O)CC[C@]11CCC(C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CS[C@@H]1CC[C@@H](N)C[C@H]1O	0.9030899869919435	DDPD	logHL
[H][C@@]12C(=O)CC[C@]11CCC(C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CS[C@@H]1CC[C@@H](N)C[C@H]1O	1.1205739312058498	DDPD	logHL
[H][C@@]12C(=O)CC[C@]11CCC(C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CS[C@@H]1CC[C@@H](N)C[C@H]1O	0.8061799739838872	DDPD	logHL
CC(O)CN1C(C)=NC=C1N(=O)=O	1.2304489213782739	DDPD	logHL
COCCOCCCCCC(=O)NCCCC[C@H](N)C(O)=O	1.6720978579357175	DDPD	logHL
COCCOCCCCCC(=O)NCCCC[C@H](N)C(O)=O	1.7781512503836436	DDPD	logHL
OC1=NC2=CC=CC=C2N1C1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	0.7634279935629372	DDPD	logHL
CCN(C1CCOCC1)C1=C(C)C(=CC(=C1)C1=CC=C(CN2CCOCC2)C=C1)C(=O)NCC1=C(C)C=C(C)NC1=O	0.4913616938342727	DDPD	logHL
CCCCOCCOC(=O)C1=CN=CC=C1	-0.6020599913279624	DDPD	logHL
C[C@@H](CN1C=CC(=N1)C1=CC=C(C#N)C(Cl)=C1)NC(=O)C1=NNC(=C1)C(C)O	1.3010299956639813	DDPD	logHL
C[C@@H](CN1C=CC(=N1)C1=CC=C(C#N)C(Cl)=C1)NC(=O)C1=NNC(=C1)C(C)O	1.0969100130080565	DDPD	logHL
OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	0.38021124171160603	DDPD	logHL
[Ag]	3.0791812460476247	DDPD	logHL
[Ag]	2.803457115648414	DDPD	logHL
FC(F)(F)C1=CC=C(CNC2=NC=C(CC3=CNC4=NC=C(Cl)C=C34)C=C2)C=N1	1.424881636631067	DDPD	logHL
CC(C)(N)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)NC=O	0.6127838567197355	DDPD	logHL
CCCCCCO[C@@H](C)C1=C(OC)C(=CC=C1)C1=CSC(NC(=O)C2=CC(Cl)=C(\C=C(/C)C(O)=O)C(Cl)=C2)=N1	1.4313637641589874	DDPD	logHL
[H][N]([H])([H])[Pt]1(OCC(=O)O1)[N]([H])([H])[H]	0.3222192947339193	DDPD	logHL
N[C@]1(C[C@H]([18F])C1)C(O)=O	0.2620553771910667	DDPD	logHL
OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	0.0	DDPD	logHL
OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	1.3010299956639813	DDPD	logHL
OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1	0.5440680443502757	DDPD	logHL
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	0.7176705030022621	DDPD	logHL
[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[O--].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O	0.3979400086720376	DDPD	logHL
[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[O--].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O	2.2833012287035497	DDPD	logHL
CN(C)CC(OC1=CC=CC=C1)OC1=CC=CC=C1	0.6434526764861874	DDPD	logHL
NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1	0.38021124171160603	DDPD	logHL
CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1	0.3222192947339193	DDPD	logHL
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C	-0.5086383061657274	DDPD	logHL
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C	0.5440680443502757	DDPD	logHL
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C	1.1139433523068367	DDPD	logHL
CCC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O	-1.6320232147054061	DDPD	logHL
CCC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O	-0.3961342078087749	DDPD	logHL
CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I	0.04139268515822508	DDPD	logHL
OC(=O)COC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12	0.5440680443502757	DDPD	logHL
[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@@]1([H])C[C@@H](CNC(=O)OCC1=CC=CC=C1)CN2C	-0.03151705144606486	DDPD	logHL
O.[Na+].CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC	0.31175386105575426	DDPD	logHL
O.[Na+].CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC	0.3096301674258988	DDPD	logHL
O.[Na+].CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC	0.31175386105575426	DDPD	logHL
[H][C@]12SCC(C[N+]3=C4CCCC4=CC=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C([O-])=O	0.2304489213782739	DDPD	logHL
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	0.5440680443502757	DDPD	logHL
OC(CNCCNC(=O)N1CCOCC1)COC1=CC=C(O)C=C1	0.8864907251724818	DDPD	logHL
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O	0.6532125137753437	DDPD	logHL
N[C@@H](CC1=CC(O)=C(O)C=C1[18F])C(O)=O	0.3010299956639812	DDPD	logHL
COC1=CC=C(C=C1)C1=CC(=S)SS1	0.5774917998372253	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	1.1789769472931695	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	1.380211241711606	DDPD	logHL
CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl	1.0413926851582251	DDPD	logHL
CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl	0.6901960800285137	DDPD	logHL
CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F	2.1367205671564067	DDPD	logHL
CO[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C1=NC2=C(N1)C=C(F)C(=C2)[C@H]1CC[C@@H](N1C1=CC(F)=C(N2CCC(CC2)C2=CC=C(F)C=C2)C(F)=C1)C1=CC2=C(NC(=N2)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C=C1F	1.1139433523068367	DDPD	logHL
[H][C@@]12CN(C(=O)[C@@]([H])(NC(=O)O[C@]3([H])CCC[C@@]3([H])OC\C=C\C(F)(F)C3=NC4=C(C=CC=C4)N=C3O1)C(C)(C)C)[C@@]([H])(C2)C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1	0.7781512503836436	DDPD	logHL
COC(=O)C1=CN=CC=C1	-0.9652378937407894	DDPD	logHL
O[Bi]1OC2=CC(=CC(O)=C2O1)C(O)=O	3.04766419460156	DDPD	logHL
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O	2.225309281725863	DDPD	logHL
CC1=CC(C)=C(C=C1)C(=O)OCC1=CC=C(C=C1)[C@@H](CN)C(=O)NC1=CC=C2C=NC=CC2=C1	0.46488679830265134	DDPD	logHL
CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2.910410939914688	DDPD	logHL
OCC(Br)(CO)[N+]([O-])=O	2.4216039268698313	DDPD	logHL
OCC(Br)(CO)[N+]([O-])=O	1.380211241711606	DDPD	logHL
OCC(Br)(CO)[N+]([O-])=O	1.6812412373755872	DDPD	logHL
CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=C(C=C(C(O)=C1)S(O)(=O)=O)S(O)(=O)=O	1.5563025007672873	DDPD	logHL
[177Lu+3].C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(O)=O	0.5440680443502757	DDPD	logHL
[177Lu+3].C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(O)=O	1.8512583487190752	DDPD	logHL
[H][C@@]12COCCN1C(=O)C1=C(OCOC(=O)OC)C(=O)C=CN1N2[C@H]1C2=CC=C(F)C(F)=C2CSC2=CC=CC=C12	1.8981764834976764	DDPD	logHL
CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C	1.6812412373755872	DDPD	logHL
CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C	1.6812412373755872	DDPD	logHL
C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O	0.47712125471966244	DDPD	logHL
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O	-0.37761326099169706	DDPD	logHL
CN1C2=C(NC(Br)=N2)C(=O)N(C)C1=O	1.3293978793610426	DDPD	logHL
CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CC[N+](C)(COP(O)([O-])=O)CC1	1.9030899869919435	DDPD	logHL
CC(=O)N(C1=C(C)C(C)=NO1)S(=O)(=O)C1=CC=C(N)C=C1	1.0413926851582251	DDPD	logHL
CC(C)=CCC\C(C)=C\CO	-0.6989700043360187	DDPD	logHL
CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=C(Cl)C(Cl)=CC=C3)C=C12	2.8860392755664424	DDPD	logHL
[H]C(=O)CC(C)CCCC(C)(C)O	0.5185139398778874	DDPD	logHL
[Zn++].CC([O-])=O.CC([O-])=O	3.8273692730538253	DDPD	logHL
[KH]	0.8920946026904804	DDPD	logHL
[KH]	2.658964842664435	DDPD	logHL
[Na+].[Na+].[O-]B1OB2OB([O-])OB(O1)O2	1.2671717284030137	DDPD	logHL
[Li+].[Li+].[O-]C([O-])=O	1.130333768495006	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.6989700043360189	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.7634279935629372	DDPD	logHL
[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.6434526764861874	DDPD	logHL
[MgH2]	3.0034605321095067	DDPD	logHL
[Cl-].[Cl-].[Zn++]	2.5634810853944106	DDPD	logHL
[Cl-].[Cl-].[Zn++]	4.016197353512439	DDPD	logHL
[H][C@@](N(C(=O)[C@]1([H])CCC(=O)N1C1=NC=CC(=C1)C#N)C1=CC(F)=CN=C1)(C(=O)NC1CC(F)(F)C1)C1=C(Cl)C=CC=C1	1.968482948553935	DDPD	logHL
CN1N=NC(=N1)C1=NC=C(C=C1)C1=C(F)C=C(C=C1)N1C[C@H](CO)OC1=O	1.0068937079479006	DDPD	logHL
[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.4471580313422192	DDPD	logHL
[H][C@@]12CC[C@H](OP(O)(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC(=O)N(CCCl)CCCl)C=C3	0.38021124171160603	DDPD	logHL
N[C@@H](COC(N)=O)CC1=CC=CC=C1	0.785329835010767	DDPD	logHL
N[C@@H](COC(N)=O)CC1=CC=CC=C1	0.7708520116421442	DDPD	logHL
CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1	-0.4089353929735008	DDPD	logHL
CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1	1.146128035678238	DDPD	logHL
CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1	1.3010299956639813	DDPD	logHL
COC(=O)\C=C\C(=O)OCCN1C(=O)CCC1=O	0.0	DDPD	logHL
[H][C@]12SCC(C[N+]3(CCNC(=O)C4=C(Cl)C(O)=C(O)C=C4)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=CSC(N)=N1)C([O-])=O	0.3979400086720376	DDPD	logHL
COC1=C(CNCC[C@]2(CCOC3(CCCC3)C2)C2=NC=CC=C2)SC=C1	0.25527250510330607	DDPD	logHL
[18F]C1=CC=C(C=N1)C1=CC=C2C(NC3=C2C=NC=C3)=C1	-0.5477023290053702	DDPD	logHL
[18F]C1=CC=C(C=N1)C1=CC=C2C(NC3=C2C=NC=C3)=C1	-0.5204726755144586	DDPD	logHL
[18F]C1=CC=C(C=N1)C1=CC=C2C(NC3=C2C=NC=C3)=C1	-1.3979400086720375	DDPD	logHL
CC(C)N1N=CC=C1C1=C(COC2=CC=CC(O)=C2C=O)C=CC=N1	1.550228353055094	DDPD	logHL
CC(C)N1N=CC=C1C1=C(COC2=CC=CC(O)=C2C=O)C=CC=N1	1.6989700043360187	DDPD	logHL
CC(C)N1N=CC=C1C1=C(COC2=CC=CC(O)=C2C=O)C=CC=N1	1.863322860120456	DDPD	logHL
NC(=O)C1=C2NCC[C@@H](C3CCN(CC3)C(=O)C=C)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1	0.47712125471966244	DDPD	logHL
CC[C@@H]1CN(C[C@@H]1C1=CN=C2C=NC3=C(C=CN3)N12)C(=O)NCC(F)(F)F	1.0413926851582251	DDPD	logHL
CCN1C(=O)N(CC2=CN=C3NC(CN4CCOCC4)=CC3=C12)C1=C(F)C(OC)=CC(OC)=C1F	1.187520720836463	DDPD	logHL
C[C@@H]1[C@@H](C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=NC=CC=C42)C(=O)N1CC(F)(F)F)C1=CC=CC=C1	0.7781512503836436	DDPD	logHL
C[C@@H]1CN(C2=NC(=CC=C2C(=O)NS(=O)(=O)C2=CN(C)N=C2C)N2C=CC(OCC(C)(C)C(F)(F)F)=N2)C(C)(C)C1	1.3926969532596658	DDPD	logHL
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC=C2OC(=O)C1=CC=CC=C1	0.6532125137753437	DDPD	logHL
[68Ga+3].C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1	0.0543576623225914	DDPD	logHL
[68Ga+3].C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1	-1.4771212547196628	DDPD	logHL
[68Ga+3].C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1	-0.09691001300805639	DDPD	logHL
[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	0.3979400086720376	DDPD	logHL
[Fe+3].OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	1.7781512503836436	DDPD	logHL
COC1=NC=C(CN2C3CC2CN(C3)C2=CC=C(C=N2)C2=CC(OCC(C)(C)O)=CN3N=CC(C#N)=C23)C=C1	1.505149978319906	DDPD	logHL
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	0.47712125471966244	eDrug3D	logHL
C1=C(NC=N1)CCN	-0.744727494896694	eDrug3D	logHL
CCC(C)C1(C(=O)NC(=O)NC1=O)CC	2.0	eDrug3D	logHL
CN1C2=C(C(=O)N(C1=O)C)NC=N2	0.9395192526186185	eDrug3D	logHL
C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	0.8450980400142568	eDrug3D	logHL
CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2	0.8976270912904415	eDrug3D	logHL
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4	1.2041199826559248	eDrug3D	logHL
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	0.2304489213782739	eDrug3D	logHL
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	0.9867717342662449	eDrug3D	logHL
CC(CC1=CC=CC=C1)NC	1.0863598306747482	eDrug3D	logHL
C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O	1.2174839442139063	eDrug3D	logHL
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC	0.3010299956639812	eDrug3D	logHL
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)N	1.0	eDrug3D	logHL
CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2	0.9684829485539351	eDrug3D	logHL
CC(CC1=CC2=C(C(=C1)C(=O)N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F	1.1238516409670858	eDrug3D	logHL
CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2	0.6434526764861874	eDrug3D	logHL
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C	0.9542425094393249	eDrug3D	logHL
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl	2.7558748556724915	eDrug3D	logHL
CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2	1.8864907251724818	eDrug3D	logHL
CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C	0.5301996982030822	eDrug3D	logHL
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C	0.7634279935629372	eDrug3D	logHL
CC1=NC=C(C(=C1O)CO)CO	-0.3010299956639812	eDrug3D	logHL
CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	1.4913616938342726	eDrug3D	logHL
CCCC1=CC(=O)NC(=S)N1	0.11394335230683679	eDrug3D	logHL
CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N	1.307496037913213	eDrug3D	logHL
CC(C)NCC(C1=CC(=C(C=C1)O)O)O	-0.38721614328026455	eDrug3D	logHL
CC(C)NCC(C1=CC(=C(C=C1)O)O)O	-0.38721614328026455	eDrug3D	logHL
CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C	1.0969100130080565	eDrug3D	logHL
CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O	1.0934216851622351	eDrug3D	logHL
CCN(CC)C(=O)N1CCN(CC1)C	1.0569048513364727	eDrug3D	logHL
CCN(CC)CC(=O)NC1=C(C=CC=C1C)C	0.24303804868629444	eDrug3D	logHL
CNCC(C1=CC(=C(C=C1)O)O)O	-1.3010299956639813	eDrug3D	logHL
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N	0.7923916894982539	eDrug3D	logHL
CN1C=NC2=C1C(=O)N(C(=O)N2C)C	0.6989700043360189	eDrug3D	logHL
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C	0.3521825181113625	eDrug3D	logHL
C[N+]1(CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C	0.7781512503836436	eDrug3D	logHL
CC(C(C1=C(C=CC(=C1)OC)OC)O)N	0.7888751157754168	eDrug3D	logHL
C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O	0.568201724066995	eDrug3D	logHL
C1=CC(=C(C=C1N)O)C(=O)O	0.5118833609788743	eDrug3D	logHL
CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	1.380211241711606	eDrug3D	logHL
CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	1.380211241711606	eDrug3D	logHL
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O	0.8808135922807914	eDrug3D	logHL
CCN(CC)CCNC(=O)C1=CC=C(C=C1)N	0.4913616938342727	eDrug3D	logHL
CC(=O)OC1=CC=CC=C1C(=O)O	-0.6020599913279624	eDrug3D	logHL
CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O	0.6532125137753437	eDrug3D	logHL
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C	1.4471580313422192	eDrug3D	logHL
CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2	0.25527250510330607	eDrug3D	logHL
CN1C=CNC1=S	0.7323937598229685	eDrug3D	logHL
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	0.8450980400142568	eDrug3D	logHL
CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C	0.9684829485539351	eDrug3D	logHL
CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C	1.0791812460476249	eDrug3D	logHL
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O	0.3010299956639812	eDrug3D	logHL
CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O	0.7708520116421442	eDrug3D	logHL
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C	1.146128035678238	eDrug3D	logHL
CNCC(C1=CC(=CC=C1)O)O	0.13033376849500614	eDrug3D	logHL
CC[N+](C)(C)C1=CC(=CC=C1)O	0.25527250510330607	eDrug3D	logHL
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	0.8750612633917001	eDrug3D	logHL
C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	0.11394335230683679	eDrug3D	logHL
C[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C	0.921686475483602	eDrug3D	logHL
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O	0.2041199826559248	eDrug3D	logHL
C1=CC=C2C(=C1)C=NN=C2NN	0.0	eDrug3D	logHL
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O	0.4623979978989561	eDrug3D	logHL
CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3	1.8976270912904414	eDrug3D	logHL
C1=CN=CC=C1C(=O)NN	0.4471580313422192	eDrug3D	logHL
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	-1.154901959985743	eDrug3D	logHL
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl	2.0	eDrug3D	logHL
CCN(CC)CCOC(=O)C1=CC=C(C=C1)N	-0.8927900303521317	eDrug3D	logHL
CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2	1.380211241711606	eDrug3D	logHL
C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]	-0.01322826573375516	eDrug3D	logHL
CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2	1.380211241711606	eDrug3D	logHL
CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O	1.130333768495006	eDrug3D	logHL
CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C	0.2041199826559248	eDrug3D	logHL
C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3	1.3424226808222062	eDrug3D	logHL
CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	1.2304489213782739	eDrug3D	logHL
CN1C(=O)CC(C1=O)C2=CC=CC=C2	0.8920946026904804	eDrug3D	logHL
CC(=O)NC1=NN=C(S1)S(=O)(=O)N	0.5440680443502757	eDrug3D	logHL
COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2	0.3010299956639812	eDrug3D	logHL
C1=NC2=C(N1)C(=S)N=CN2	0.0	eDrug3D	logHL
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	2.3010299956639813	eDrug3D	logHL
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	1.0433622780211296	eDrug3D	logHL
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C	2.2833012287035497	eDrug3D	logHL
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	1.462397997898956	eDrug3D	logHL
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	1.541579243946581	eDrug3D	logHL
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O	1.7075701760979363	eDrug3D	logHL
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O	1.6232492903979006	eDrug3D	logHL
CS(=O)(=O)OCCCCOS(=O)(=O)C	0.5314789170422551	eDrug3D	logHL
CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO	2.2362852774480286	eDrug3D	logHL
CCC1(C(=O)C(CNC1=O)C)CC	0.9637878273455552	eDrug3D	logHL
CCCC(C)(COC(=O)N)COC(=O)N	0.9822712330395684	eDrug3D	logHL
CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C	0.414973347970818	eDrug3D	logHL
CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO	2.2362852774480286	eDrug3D	logHL
C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O	1.0791812460476249	eDrug3D	logHL
C[N+]1=CC=CC(=C1)OC(=O)N(C)C	0.47712125471966244	eDrug3D	logHL
CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O	0.3979400086720376	eDrug3D	logHL
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O	-0.03151705144606486	eDrug3D	logHL
COC1=CC(=C(C=C1)OC)C(CN)O	0.5440680443502757	eDrug3D	logHL
COC(=O)C(C1CCCCN1)C2=CC=CC=C2	0.505149978319906	eDrug3D	logHL
CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C	2.2723058444020863	eDrug3D	logHL
CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31	0.8976270912904415	eDrug3D	logHL
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O	1.7781512503836436	eDrug3D	logHL
C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	1.2174839442139063	eDrug3D	logHL
CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2	0.146128035678238	eDrug3D	logHL
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	0.9542425094393249	eDrug3D	logHL
CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C	1.2201080880400552	eDrug3D	logHL
CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2	0.146128035678238	eDrug3D	logHL
CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C)O)C)O)F	0.9637878273455552	eDrug3D	logHL
CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C	1.2201080880400552	eDrug3D	logHL
CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	0.7403626894942439	eDrug3D	logHL
C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl	0.11394335230683679	eDrug3D	logHL
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C	0.8450980400142568	eDrug3D	logHL
CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	0.7403626894942439	eDrug3D	logHL
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO	1.021189299069938	eDrug3D	logHL
CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2	1.3979400086720377	eDrug3D	logHL
CCN1C(=O)C(NC1=O)C2=CC=CC=C2	0.7781512503836436	eDrug3D	logHL
CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	0.9299295600845878	eDrug3D	logHL
CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C	0.9542425094393249	eDrug3D	logHL
COC1=CC=CC=C1OCC(COC(=O)N)O	0.3010299956639812	eDrug3D	logHL
C1=CC(=CN=C1)C(=O)O	-0.25181197299379954	eDrug3D	logHL
CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3	0.3222192947339193	eDrug3D	logHL
C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2	0.3010299956639812	eDrug3D	logHL
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O	0.36172783601759284	eDrug3D	logHL
CC12CC(C3(C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC43C)F)O	0.43136376415898736	eDrug3D	logHL
CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C	0.1643528557844371	eDrug3D	logHL
CCC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	2.146128035678238	eDrug3D	logHL
CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC	1.1139433523068367	eDrug3D	logHL
CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl	1.6074550232146685	eDrug3D	logHL
CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl	1.6074550232146685	eDrug3D	logHL
C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4	0.7923916894982539	eDrug3D	logHL
CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C	0.2041199826559248	eDrug3D	logHL
CC(C)(CC1=CC=CC=C1)N	1.3010299956639813	eDrug3D	logHL
CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl	1.5563025007672873	eDrug3D	logHL
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C	0.568201724066995	eDrug3D	logHL
CCCC(C)C1(C(=O)NC(=S)NC1=O)CC	0.7403626894942439	eDrug3D	logHL
C1CN1P(=S)(N2CC2)N3CC3	0.38021124171160603	eDrug3D	logHL
CC(C(C1=CC=CC=C1)O)N	0.6074550232146685	eDrug3D	logHL
CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O	0.6532125137753437	eDrug3D	logHL
CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C	1.146128035678238	eDrug3D	logHL
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	1.2148438480476977	eDrug3D	logHL
CCCC(C)(COC(=O)N)COC(=O)NC(C)C	0.3010299956639812	eDrug3D	logHL
CCCC(C)(COC(=O)N)COC(=O)NC(C)C	0.3010299956639812	eDrug3D	logHL
C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	0.6532125137753437	eDrug3D	logHL
CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC	1.1760912590556813	eDrug3D	logHL
CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31	1.2041199826559248	eDrug3D	logHL
CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C	1.08278537031645	eDrug3D	logHL
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34	2.357934847000454	eDrug3D	logHL
C1=CC=C(C=C1)CCNN	1.0644579892269184	eDrug3D	logHL
C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1	0.7160033436347992	eDrug3D	logHL
C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O	1.380211241711606	eDrug3D	logHL
C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-]	0.0	eDrug3D	logHL
C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O	0.6989700043360189	eDrug3D	logHL
CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C	0.3010299956639812	eDrug3D	logHL
C1CNP(=O)(OC1)N(CCCl)CCCl	0.8750612633917001	eDrug3D	logHL
C1=C(C(=O)NC(=O)N1)F	-0.9208187539523752	eDrug3D	logHL
CC1C(OCCN1C)C2=CC=CC=C2	0.568201724066995	eDrug3D	logHL
CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O	0.919078092376074	eDrug3D	logHL
C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O	1.5563025007672873	eDrug3D	logHL
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	-0.5228787452803376	eDrug3D	logHL
C1C(C1N)C2=CC=CC=C2	0.19865708695442263	eDrug3D	logHL
CCC1(CC(=O)NC1=O)C	1.7781512503836436	eDrug3D	logHL
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	1.4608978427565478	eDrug3D	logHL
CC(C(C1=CC=CC=C1)O)NC	0.6989700043360189	eDrug3D	logHL
CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3	0.47712125471966244	eDrug3D	logHL
C1=NC2=C(N1)C(=S)N=C(N2)N	0.7708520116421442	eDrug3D	logHL
CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3	0.47712125471966244	eDrug3D	logHL
CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	1.4116197059632303	eDrug3D	logHL
CC1=NC=C(N1CCO)[N+](=O)[O-]	0.9030899869919435	eDrug3D	logHL
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1	1.0969100130080565	eDrug3D	logHL
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C	0.7481880270062004	eDrug3D	logHL
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	1.8260748027008264	eDrug3D	logHL
CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	1.2304489213782739	eDrug3D	logHL
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N	1.0	eDrug3D	logHL
C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]	-0.08092190762392612	eDrug3D	logHL
C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO	1.1335389083702174	eDrug3D	logHL
CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2	0.2787536009528289	eDrug3D	logHL
CCC1=NC=CC(=C1)C(=S)N	0.28330122870354957	eDrug3D	logHL
C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N	0.6334684555795865	eDrug3D	logHL
CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C	0.9542425094393249	eDrug3D	logHL
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3	1.662757831681574	eDrug3D	logHL
CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N	0.25527250510330607	eDrug3D	logHL
CC(=O)NC(CS)C(=O)O	0.7481880270062004	eDrug3D	logHL
CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31	1.3424226808222062	eDrug3D	logHL
CC12CCC3C(C1CCC2(C)O)CCC4C3(COC(=O)C4)C	1.1238516409670858	eDrug3D	logHL
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	1.9395192526186185	eDrug3D	logHL
C[N+]1=CC=CC=C1C=NO	0.47712125471966244	eDrug3D	logHL
CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O	0.7781512503836436	eDrug3D	logHL
CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	1.4771212547196624	eDrug3D	logHL
C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl	0.17609125905568124	eDrug3D	logHL
CCCNC(C)C(=O)NC1=CC=CC=C1C	0.2041199826559248	eDrug3D	logHL
CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4	0.6127838567197355	eDrug3D	logHL
CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C	0.47712125471966244	eDrug3D	logHL
C(CCC(=O)O)CCN	0.3010299956639812	eDrug3D	logHL
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2	0.8450980400142568	eDrug3D	logHL
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O	0.9138138523837167	eDrug3D	logHL
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F	1.5440680443502757	eDrug3D	logHL
C1C2CC3CC1CC(C2)(C3)N	1.2304489213782739	eDrug3D	logHL
C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F	0.3222192947339193	eDrug3D	logHL
CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3	0.8450980400142568	eDrug3D	logHL
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O	0.6532125137753437	eDrug3D	logHL
C1=NNC2=C1C(=O)NC=N2	0.17609125905568124	eDrug3D	logHL
COC1=CC(=C(C=C1)OC)C(CN)O	0.5440680443502757	eDrug3D	logHL
CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O	0.5563025007672873	eDrug3D	logHL
CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O	0.7781512503836436	eDrug3D	logHL
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl	0.3010299956639812	eDrug3D	logHL
C(=O)(N)NO	0.5314789170422551	eDrug3D	logHL
CCC(CO)NCCNC(CC)CO	0.4913616938342727	eDrug3D	logHL
CC(=O)NC1=CC=C(C=C1)O	0.3222192947339193	eDrug3D	logHL
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O	0.6532125137753437	eDrug3D	logHL
C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N	1.5740312677277188	eDrug3D	logHL
C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O	0.7958800173440752	eDrug3D	logHL
CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	1.561101383649056	eDrug3D	logHL
CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F	0.36172783601759284	eDrug3D	logHL
CC(C)NC(=O)C1=CC=C(C=C1)CNNC	-0.7958800173440752	eDrug3D	logHL
CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C	1.3617278360175928	eDrug3D	logHL
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O	1.6444385894678386	eDrug3D	logHL
CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31	1.1846914308175989	eDrug3D	logHL
CNC1(CCCCC1=O)C2=CC=CC=C2Cl	0.4471580313422192	eDrug3D	logHL
CCN(CC)C(=O)C1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C)OC)OC	0.11394335230683679	eDrug3D	logHL
C1=CC=C(C=C1)C2C(=O)N=C(O2)N	1.0791812460476249	eDrug3D	logHL
C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl	3.3271545124094315	eDrug3D	logHL
C1=CC(=C(C=C1CC(C(=O)O)N)O)O	0.2304489213782739	eDrug3D	logHL
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	0.09691001300805642	eDrug3D	logHL
CCC(C1=CC(=CC=C1)O)C(C)CN(C)C	0.6020599913279624	eDrug3D	logHL
CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C	1.5440680443502757	eDrug3D	logHL
CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl	1.6812412373755872	eDrug3D	logHL
C1=NC(=O)NC(=C1F)N	0.5563025007672873	eDrug3D	logHL
CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C	0.31806333496276157	eDrug3D	logHL
CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C	0.3010299956639812	eDrug3D	logHL
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	0.9542425094393249	eDrug3D	logHL
CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)Cl	1.146128035678238	eDrug3D	logHL
C1=CC(=C(C=C1CCN)O)O	-1.5228787452803376	eDrug3D	logHL
C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl	1.146128035678238	eDrug3D	logHL
C(CCl)NC(=O)N(CCCl)N=O	-0.431798275933005	eDrug3D	logHL
CCC1C(COC1=O)CC2=CN=CN2C	0.13033376849500614	eDrug3D	logHL
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC	0.3979400086720376	eDrug3D	logHL
C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]	0.7781512503836436	eDrug3D	logHL
CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C	0.8260748027008264	eDrug3D	logHL
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl	1.380211241711606	eDrug3D	logHL
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	0.3010299956639812	eDrug3D	logHL
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F	1.7403626894942439	eDrug3D	logHL
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3	0.04139268515822508	eDrug3D	logHL
CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl	0.8633228601204559	eDrug3D	logHL
CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	0.3979400086720376	eDrug3D	logHL
CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC	0.9030899869919435	eDrug3D	logHL
C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl	1.5440680443502757	eDrug3D	logHL
CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C	1.5440680443502757	eDrug3D	logHL
CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24	1.7075701760979363	eDrug3D	logHL
CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN	0.25527250510330607	eDrug3D	logHL
CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5	0.9867717342662449	eDrug3D	logHL
CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O	0.47712125471966244	eDrug3D	logHL
CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC	-0.3010299956639812	eDrug3D	logHL
CN(C)N=NC1=C(NC=N1)C(=O)N	0.7923916894982539	eDrug3D	logHL
CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	0.3979400086720376	eDrug3D	logHL
CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O	1.1613680022349748	eDrug3D	logHL
CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O	0.47712125471966244	eDrug3D	logHL
CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4	1.0334237554869496	eDrug3D	logHL
C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CC(F)(F)F	1.325310371711061	eDrug3D	logHL
C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4	1.1139433523068367	eDrug3D	logHL
CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3	0.47712125471966244	eDrug3D	logHL
	-0.6020599913279624	eDrug3D	logHL
C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl	1.146128035678238	eDrug3D	logHL
CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O	-1.2218487496163564	eDrug3D	logHL
CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O	-1.4814860601221125	eDrug3D	logHL
CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31	1.505149978319906	eDrug3D	logHL
CC(O)(P(=O)(O)O)P(=O)(O)O	0.5440680443502757	eDrug3D	logHL
C1=CC(=CC=C1C(CC(=O)O)CN)Cl	0.6989700043360189	eDrug3D	logHL
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl	0.7403626894942439	eDrug3D	logHL
C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O	0.6757783416740851	eDrug3D	logHL
CC(C)NCC(COC1=CC=C(C=C1)CCOC)O	0.6989700043360189	eDrug3D	logHL
CC(CC1=CC=C(C=C1)O)(C(=O)O)N	0.5185139398778874	eDrug3D	logHL
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4	0.9777236052888477	eDrug3D	logHL
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl	0.5440680443502757	eDrug3D	logHL
CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O	0.8920946026904804	eDrug3D	logHL
CC1=C(N=CN1)CSCCNC(=NC)NC#N	0.3010299956639812	eDrug3D	logHL
CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O	0.7781512503836436	eDrug3D	logHL
CC(C)NCC(COC1=CC=C(C=C1)CCOC)O	0.6989700043360189	eDrug3D	logHL
CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O	1.3424226808222062	eDrug3D	logHL
CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3	2.1583624920952498	eDrug3D	logHL
CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO	0.3424226808222063	eDrug3D	logHL
CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl	0.11394335230683679	eDrug3D	logHL
CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O	0.3424226808222063	eDrug3D	logHL
C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl	0.9030899869919435	eDrug3D	logHL
C1CC(C1)CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O	0.6989700043360189	eDrug3D	logHL
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	0.8129133566428556	eDrug3D	logHL
C1CCC2(CC1)OCC(O2)CN=C(N)N	0.568201724066995	eDrug3D	logHL
CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O	1.3424226808222062	eDrug3D	logHL
CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3	0.17609125905568124	eDrug3D	logHL
CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO	0.3424226808222063	eDrug3D	logHL
CCCC(CCC)C(=O)O	1.0969100130080565	eDrug3D	logHL
C1CCC2(CC1)OCC(O2)CN=C(N)N	0.568201724066995	eDrug3D	logHL
CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3	1.6989700043360187	eDrug3D	logHL
CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C	0.17609125905568124	eDrug3D	logHL
C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O	0.6232492903979004	eDrug3D	logHL
CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3	0.9444826721501687	eDrug3D	logHL
CC(C)NCC(COC1=CC=CC=C1OCC=C)O	0.17609125905568124	eDrug3D	logHL
C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N	0.8750612633917001	eDrug3D	logHL
CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N	1.0969100130080565	eDrug3D	logHL
C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl	1.0	eDrug3D	logHL
CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2	0.09691001300805642	eDrug3D	logHL
CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2	0.09691001300805642	eDrug3D	logHL
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O	0.8129133566428556	eDrug3D	logHL
CC1=C(C(=CC=C1)C)NC(=O)C(C)N	1.1760912590556813	eDrug3D	logHL
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4	1.0492180226701815	eDrug3D	logHL
CC(C)NCC(COC1=CC=CC2=C1C=CN2)O	0.5440680443502757	eDrug3D	logHL
CC(CS)C(=O)N1CCCC1C(=O)O	0.3010299956639812	eDrug3D	logHL
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC	0.7075701760979364	eDrug3D	logHL
CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O	1.5622928644564746	eDrug3D	logHL
CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O	0.17609125905568124	eDrug3D	logHL
C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O	1.0	eDrug3D	logHL
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC	0.3010299956639812	eDrug3D	logHL
CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O	-0.7958800173440752	eDrug3D	logHL
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC	0.7075701760979364	eDrug3D	logHL
CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N	1.146128035678238	eDrug3D	logHL
C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]	-1.337242168318426	eDrug3D	logHL
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl	0.8129133566428556	eDrug3D	logHL
CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N	1.146128035678238	eDrug3D	logHL
CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F	0.8920946026904804	eDrug3D	logHL
CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O	0.414973347970818	eDrug3D	logHL
COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N	2.3010299956639813	eDrug3D	logHL
C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl	0.7781512503836436	eDrug3D	logHL
CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC	0.5740312677277188	eDrug3D	logHL
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C	1.3222192947339193	eDrug3D	logHL
C1=NC2=C(N1COCCO)N=C(NC2=O)N	0.3979400086720376	eDrug3D	logHL
CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C	-0.2218487496163564	eDrug3D	logHL
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C	1.3222192947339193	eDrug3D	logHL
CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F	0.6127838567197355	eDrug3D	logHL
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	1.3222192947339193	eDrug3D	logHL
CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	1.561101383649056	eDrug3D	logHL
CCCCCCC(C)(C)C1=CC(=C2C3CC(=O)CCC3C(OC2=C1)(C)C)O	0.3010299956639812	eDrug3D	logHL
CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	0.8450980400142568	eDrug3D	logHL
C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2	0.04139268515822508	eDrug3D	logHL
CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C	0.43933269383026263	eDrug3D	logHL
C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F	1.591064607026499	eDrug3D	logHL
C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2	0.04139268515822508	eDrug3D	logHL
CCN(CC)C(=O)C1(CC1CN)C2=CC=CC=C2	0.8450980400142568	eDrug3D	logHL
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4	0.3979400086720376	eDrug3D	logHL
CC1=CC(=O)N(C(=C1)C2CCCCC2)O	0.2304489213782739	eDrug3D	logHL
CC(=O)NO	0.8750612633917001	eDrug3D	logHL
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O	0.5440680443502757	eDrug3D	logHL
CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O	0.6989700043360189	eDrug3D	logHL
CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O	0.8750612633917001	eDrug3D	logHL
CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-]	0.06445798922691845	eDrug3D	logHL
C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F	1.0791812460476249	eDrug3D	logHL
C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3	1.739572344450092	eDrug3D	logHL
C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N	1.639486489268586	eDrug3D	logHL
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC	0.17609125905568124	eDrug3D	logHL
CC1=C(C(=CC=C1)C)OCC(C)N	1.0413926851582251	eDrug3D	logHL
CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C	0.5440680443502757	eDrug3D	logHL
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O	0.8061799739838872	eDrug3D	logHL
C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O	0.6020599913279624	eDrug3D	logHL
CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F	2.0791812460476247	eDrug3D	logHL
C[N+](C)(C)CC(CC(=O)[O-])O	1.2405492482825997	eDrug3D	logHL
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I	3.1436392352745433	eDrug3D	logHL
CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3	1.6232492903979006	eDrug3D	logHL
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	0.47712125471966244	eDrug3D	logHL
C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl	1.2041199826559248	eDrug3D	logHL
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4	0.36172783601759284	eDrug3D	logHL
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC	1.0791812460476249	eDrug3D	logHL
C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4	1.2304489213782739	eDrug3D	logHL
CC12CCCCCC(C1N)CC3=C2C=C(C=C3)O	0.6020599913279624	eDrug3D	logHL
CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	0.3010299956639812	eDrug3D	logHL
CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O	1.3222192947339193	eDrug3D	logHL
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl	0.36172783601759284	eDrug3D	logHL
CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O	1.255272505103306	eDrug3D	logHL
C1CC(CCC1CN)C(=O)O	1.0413926851582251	eDrug3D	logHL
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	1.724275869600789	eDrug3D	logHL
CC(CC1=CC=CC=C1)N(C)CC#C	0.3010299956639812	eDrug3D	logHL
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC	0.2041199826559248	eDrug3D	logHL
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O	0.5440680443502757	eDrug3D	logHL
CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSC	1.3222192947339193	eDrug3D	logHL
CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O	-0.8239087409443188	eDrug3D	logHL
CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O	0.3222192947339193	eDrug3D	logHL
CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1	0.3010299956639812	eDrug3D	logHL
CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O	-0.3010299956639812	eDrug3D	logHL
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC	0.9030899869919435	eDrug3D	logHL
CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1	0.3010299956639812	eDrug3D	logHL
C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N	0.4471580313422192	eDrug3D	logHL
CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC	0.6127838567197355	eDrug3D	logHL
CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl	3.225309281725863	eDrug3D	logHL
CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C	0.17609125905568124	eDrug3D	logHL
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	0.6020599913279624	eDrug3D	logHL
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC	0.9030899869919435	eDrug3D	logHL
C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O	1.6232492903979006	eDrug3D	logHL
C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O	2.7024305364455254	eDrug3D	logHL
CC(C)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl	0.8388490907372553	eDrug3D	logHL
C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O	0.3979400086720376	eDrug3D	logHL
CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O	0.6532125137753437	eDrug3D	logHL
CC(C)C1=C(C(=CC=C1)C(C)C)O	0.505149978319906	eDrug3D	logHL
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C	0.6532125137753437	eDrug3D	logHL
C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O	0.6989700043360189	eDrug3D	logHL
CC(C12CC3CC(C1)CC(C3)C2)N	1.591064607026499	eDrug3D	logHL
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]	0.24303804868629444	eDrug3D	logHL
CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1	0.9242792860618817	eDrug3D	logHL
CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O	-1.0969100130080565	eDrug3D	logHL
C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N	0.5809249756756193	eDrug3D	logHL
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)C(=O)O)O	-0.045757490560675115	eDrug3D	logHL
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	0.6532125137753437	eDrug3D	logHL
CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4	0.2787536009528289	eDrug3D	logHL
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42	0.9030899869919435	eDrug3D	logHL
C1CN(P(=O)(OC1)NCCCl)CCCl	0.8195439355418687	eDrug3D	logHL
C(CS(=O)(=O)[O-])S.[Na+]	-0.44369749923271273	eDrug3D	logHL
CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C	0.6532125137753437	eDrug3D	logHL
C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl	0.9030899869919435	eDrug3D	logHL
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	1.6020599913279623	eDrug3D	logHL
COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O	0.43136376415898736	eDrug3D	logHL
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC	-0.12493873660829995	eDrug3D	logHL
COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O	-0.3979400086720376	eDrug3D	logHL
CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC	1.6901960800285136	eDrug3D	logHL
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C	1.146128035678238	eDrug3D	logHL
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl	0.9030899869919435	eDrug3D	logHL
CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl	1.414973347970818	eDrug3D	logHL
CC1=CC=CC=C1N2CCN(CC2)CCC3=NN=C4N3CCCC4	0.6989700043360189	eDrug3D	logHL
CC(C)(C(C(=O)O)N)S	0.6334684555795865	eDrug3D	logHL
CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	1.0791812460476249	eDrug3D	logHL
CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	1.0791812460476249	eDrug3D	logHL
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O	0.25527250510330607	eDrug3D	logHL
CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl	1.505149978319906	eDrug3D	logHL
CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C	0.3979400086720376	eDrug3D	logHL
C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]	0.2041199826559248	eDrug3D	logHL
C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O	1.4771212547196624	eDrug3D	logHL
CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF	1.0	eDrug3D	logHL
C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl	2.03342375548695	eDrug3D	logHL
CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O	1.0	eDrug3D	logHL
C(C(C(=O)O)S)(C(=O)O)S	1.6812412373755872	eDrug3D	logHL
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C	0.5440680443502757	eDrug3D	logHL
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O	0.8893017025063102	eDrug3D	logHL
C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4	1.3222192947339193	eDrug3D	logHL
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	1.806179973983887	eDrug3D	logHL
CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl	1.3424226808222062	eDrug3D	logHL
C(=O)(O)P(=O)(O)O	0.5185139398778874	eDrug3D	logHL
C1CCC2=NC3=CC=CC=C3C(=C2C1)N	0.47712125471966244	eDrug3D	logHL
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C	0.0	eDrug3D	logHL
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	1.806179973983887	eDrug3D	logHL
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C	-1.5228787452803376	eDrug3D	logHL
CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl	1.3424226808222062	eDrug3D	logHL
COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	0.6989700043360189	eDrug3D	logHL
C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O	0.7781512503836436	eDrug3D	logHL
CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	0.3979400086720376	eDrug3D	logHL
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	0.6989700043360189	eDrug3D	logHL
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	0.6989700043360189	eDrug3D	logHL
CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl	0.47712125471966244	eDrug3D	logHL
C1CC(OC1CO)N2C=NC3=C2N=CNC3=O	0.17609125905568124	eDrug3D	logHL
CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C	1.6532125137753437	eDrug3D	logHL
CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C	0.7781512503836436	eDrug3D	logHL
CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O	-0.045757490560675115	eDrug3D	logHL
C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N	1.3324384599156054	eDrug3D	logHL
CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21	1.3222192947339193	eDrug3D	logHL
C1CC(OC1CO)N2C=CC(=NC2=O)N	0.3010299956639812	eDrug3D	logHL
COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F	0.6020599913279624	eDrug3D	logHL
CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2	0.3222192947339193	eDrug3D	logHL
C(CN)CNCCSP(=O)(O)O	-0.8860566476931632	eDrug3D	logHL
C1C(C(OC1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O	0.7323937598229685	eDrug3D	logHL
CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	0.3979400086720376	eDrug3D	logHL
C1CCC(CC1)(CC(=O)O)CN	0.7403626894942439	eDrug3D	logHL
CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	0.6901960800285137	eDrug3D	logHL
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N	1.404833716619938	eDrug3D	logHL
COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F	1.1931245983544616	eDrug3D	logHL
CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O	2.2833012287035497	eDrug3D	logHL
C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O	1.7958800173440752	eDrug3D	logHL
CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F	0.47712125471966244	eDrug3D	logHL
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	1.3053513694466237	eDrug3D	logHL
CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F	0.47712125471966244	eDrug3D	logHL
CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O	0.8260748027008264	eDrug3D	logHL
COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O	0.9294189257142927	eDrug3D	logHL
C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3	0.17609125905568124	eDrug3D	logHL
COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5	1.235528446907549	eDrug3D	logHL
CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4	1.4771212547196624	eDrug3D	logHL
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC	0.9777236052888477	eDrug3D	logHL
CN(C)C(=N)N=C(N)N	1.24551266781415	eDrug3D	logHL
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl	0.3010299956639812	eDrug3D	logHL
CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	1.5440680443502757	eDrug3D	logHL
C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl	0.3979400086720376	eDrug3D	logHL
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F	0.11394335230683679	eDrug3D	logHL
CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C	3.459392487759231	eDrug3D	logHL
CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO	0.2041199826559248	eDrug3D	logHL
CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4	1.4771212547196624	eDrug3D	logHL
C(CCCC(=O)O)CCCC(=O)O	-0.12493873660829995	eDrug3D	logHL
CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O	-1.0	eDrug3D	logHL
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O	1.0413926851582251	eDrug3D	logHL
C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)COP(=O)(O)O)C3=CC=CC=C3	-0.6020599913279624	eDrug3D	logHL
CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O	0.3979400086720376	eDrug3D	logHL
CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O	0.3979400086720376	eDrug3D	logHL
CCC(=O)C1(C(CC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C)C	0.17609125905568124	eDrug3D	logHL
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO	0.3010299956639812	eDrug3D	logHL
C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br	0.47712125471966244	eDrug3D	logHL
CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C	0.7058637122839193	eDrug3D	logHL
CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O	2.143014800254095	eDrug3D	logHL
CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C	1.3222192947339193	eDrug3D	logHL
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F	0.0	eDrug3D	logHL
CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N	0.5440680443502757	eDrug3D	logHL
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O	0.7781512503836436	eDrug3D	logHL
CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O	1.1583624920952498	eDrug3D	logHL
CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N	1.6989700043360187	eDrug3D	logHL
CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC	1.0	eDrug3D	logHL
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C	-0.44369749923271273	eDrug3D	logHL
C(CC(O)(P(=O)(O)O)P(=O)(O)[O-])CN.[Na+]	4.942504106168081	eDrug3D	logHL
C1C(OC(S1)CO)N2C=CC(=NC2=O)N	0.7781512503836436	eDrug3D	logHL
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7	0.9030899869919435	eDrug3D	logHL
CCOC1=CC=CC=C1OCCNC(C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N	1.173186268412274	eDrug3D	logHL
CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C	1.4771212547196624	eDrug3D	logHL
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O	0.8129133566428556	eDrug3D	logHL
C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N	1.0791812460476249	eDrug3D	logHL
CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C	0.7781512503836436	eDrug3D	logHL
CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C	0.04139268515822508	eDrug3D	logHL
CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O	1.1583624920952498	eDrug3D	logHL
C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N	0.3222192947339193	eDrug3D	logHL
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC	-0.6020599913279624	eDrug3D	logHL
CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C	0.04139268515822508	eDrug3D	logHL
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	0.8976270912904415	eDrug3D	logHL
CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4	1.6532125137753437	eDrug3D	logHL
C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O	0.414973347970818	eDrug3D	logHL
CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C	0.9030899869919435	eDrug3D	logHL
CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1	0.7781512503836436	eDrug3D	logHL
CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	0.6020599913279624	eDrug3D	logHL
CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)CC=C	1.8195439355418688	eDrug3D	logHL
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O	0.7781512503836436	eDrug3D	logHL
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O	0.3979400086720376	eDrug3D	logHL
CC1CN(CC(N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F	1.3010299956639813	eDrug3D	logHL
C1C(C(C(C(N1CCO)CO)O)O)O	0.3010299956639812	eDrug3D	logHL
CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	1.255272505103306	eDrug3D	logHL
CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O	1.0	eDrug3D	logHL
COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC	1.845098040014257	eDrug3D	logHL
CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)C)F	1.1760912590556813	eDrug3D	logHL
CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]	0.3979400086720376	eDrug3D	logHL
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4	1.146128035678238	eDrug3D	logHL
C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)N	1.1760912590556813	eDrug3D	logHL
C1CC2C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N	0.6232492903979004	eDrug3D	logHL
CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C	1.3979400086720377	eDrug3D	logHL
CC(C)CN1C=NC2=C1C3=CC=CC=C3N=C2N	1.4668676203541096	eDrug3D	logHL
C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3	1.6812412373755872	eDrug3D	logHL
CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)C=CC(CC(CC(=O)O)O)O	0.47712125471966244	eDrug3D	logHL
CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O	0.0	eDrug3D	logHL
CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C	1.380211241711606	eDrug3D	logHL
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5	1.1139433523068367	eDrug3D	logHL
CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C	0.7781512503836436	eDrug3D	logHL
CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O	0.17609125905568124	eDrug3D	logHL
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3	0.47712125471966244	eDrug3D	logHL
CC1=CC(=C(C=C1)O)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2	0.3010299956639812	eDrug3D	logHL
C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O	0.8627275283179746	eDrug3D	logHL
C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N	1.7993405494535817	eDrug3D	logHL
CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N	-0.045757490560675115	eDrug3D	logHL
C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O	1.4424797690644486	eDrug3D	logHL
CCNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC	3.4255342204982635	eDrug3D	logHL
CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C	0.6989700043360189	eDrug3D	logHL
CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C	0.17609125905568124	eDrug3D	logHL
C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54	0.8450980400142568	eDrug3D	logHL
CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O	0.6127838567197355	eDrug3D	logHL
CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O	1.1139433523068367	eDrug3D	logHL
CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C	-0.12493873660829995	eDrug3D	logHL
C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O	2.7489628612561616	eDrug3D	logHL
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O	0.6627578316815741	eDrug3D	logHL
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C	1.380211241711606	eDrug3D	logHL
CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C	0.0	eDrug3D	logHL
C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4	1.0791812460476249	eDrug3D	logHL
CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C	-0.12493873660829995	eDrug3D	logHL
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	0.7781512503836436	eDrug3D	logHL
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O	-0.12493873660829995	eDrug3D	logHL
CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O	0.3010299956639812	eDrug3D	logHL
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	1.146128035678238	eDrug3D	logHL
CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3	0.6989700043360189	eDrug3D	logHL
CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C	1.0	eDrug3D	logHL
CON=C1CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F	0.8450980400142568	eDrug3D	logHL
CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O	1.3031960574204888	eDrug3D	logHL
C(CC(=O)O)C(=O)CN	-0.1549019599857432	eDrug3D	logHL
C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F	1.806179973983887	eDrug3D	logHL
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC	0.17609125905568124	eDrug3D	logHL
COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC	0.0	eDrug3D	logHL
CC1OC2(CN3CCC2CC3)CS1	0.6989700043360189	eDrug3D	logHL
CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	0.4913616938342727	eDrug3D	logHL
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F	1.0492180226701815	eDrug3D	logHL
CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N	0.8864907251724818	eDrug3D	logHL
C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N	0.3010299956639812	eDrug3D	logHL
CN1CCCC1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4	0.6020599913279624	eDrug3D	logHL
CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	1.2787536009528289	eDrug3D	logHL
CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C6CCCC6)C	1.1139433523068367	eDrug3D	logHL
CN1C(=O)N2C=NC(=C2N=N1)C(=O)N	0.25527250510330607	eDrug3D	logHL
CCC(C(=O)N)N1CCCC1=O	0.8450980400142568	eDrug3D	logHL
CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)N=C(N)N	0.5797835966168101	eDrug3D	logHL
CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C	0.3010299956639812	eDrug3D	logHL
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3	1.2304489213782739	eDrug3D	logHL
CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C	0.8450980400142568	eDrug3D	logHL
COC1=CC=CC=C1OCC(CO)O	0.0	eDrug3D	logHL
CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1	1.3222192947339193	eDrug3D	logHL
CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3	0.6989700043360189	eDrug3D	logHL
CC(C)N=C(N)N=C(N)NC1=CC=C(C=C1)Cl	1.2174839442139063	eDrug3D	logHL
CC1=CC=CN2C1=NC=C(C2=O)C3=NNN=N3	0.6532125137753437	eDrug3D	logHL
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC	1.792391689498254	eDrug3D	logHL
COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O	1.1038037209559568	eDrug3D	logHL
CC12CCC(=O)C=C1C3CC3C4C2CCC5(C4C6CC6C57CCC(=O)O7)C	1.4899584794248346	eDrug3D	logHL
CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C	0.17609125905568124	eDrug3D	logHL
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N	2.1931245983544616	eDrug3D	logHL
CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC	1.0	eDrug3D	logHL
CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F	0.6812412373755872	eDrug3D	logHL
CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	1.0	eDrug3D	logHL
CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)O)NC4CC4C5=CC(=C(C=C5)F)F	0.9542425094393249	eDrug3D	logHL
CON=C1CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F	0.8450980400142568	eDrug3D	logHL
C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4	1.4313637641589874	eDrug3D	logHL
CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	1.4668676203541096	eDrug3D	logHL
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCNC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C	1.797959643737196	eDrug3D	logHL
CCCCCN=C(N)NN=CC1=CNC2=C1C=C(C=C2)OC	1.0413926851582251	eDrug3D	logHL
CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O	0.17609125905568124	eDrug3D	logHL
CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCCNC4=O)O	0.7403626894942439	eDrug3D	logHL
C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]	1.7323937598229686	eDrug3D	logHL
CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O	-0.1804560644581313	eDrug3D	logHL
CC(C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O	0.7481880270062004	eDrug3D	logHL
CCCCCC(CCC1C(CC2C1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O	0.6020599913279624	eDrug3D	logHL
CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O	-0.12493873660829995	eDrug3D	logHL
CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC	1.0	eDrug3D	logHL
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC	0.6989700043360189	eDrug3D	logHL
CC12CCC3C(C1CCC2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CCC5C3(C=CC(=O)N5)C	2.9242792860618816	eDrug3D	logHL
CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)N(C)C(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C	2.499687082618404	eDrug3D	logHL
CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O	0.6020599913279624	eDrug3D	logHL
CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N	0.909020854211156	eDrug3D	logHL
CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F	2.9822712330395684	eDrug3D	logHL
COC1C(C(C(C(O1)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O	1.2787536009528289	eDrug3D	logHL
CCCCN1CC(C(C(C1CO)O)O)O	0.8129133566428556	eDrug3D	logHL
CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	0.8512583487190752	eDrug3D	logHL
CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C	0.25527250510330607	eDrug3D	logHL
CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C	1.2787536009528289	eDrug3D	logHL
CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36	1.2430380486862944	eDrug3D	logHL
C1CC2CN(C(=O)C3=CC=CC(=C23)C1)C4CN5CCC4CC5	1.6020599913279623	eDrug3D	logHL
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4	1.6812412373755872	eDrug3D	logHL
CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C	0.6532125137753437	eDrug3D	logHL
CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2	0.7160033436347992	eDrug3D	logHL
CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32	1.0791812460476249	eDrug3D	logHL
CC(=O)NCCCS(=O)(=O)O	1.423245873936808	eDrug3D	logHL
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl	1.8750612633917	eDrug3D	logHL
CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC	0.6989700043360189	eDrug3D	logHL
C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O	1.3424226808222062	eDrug3D	logHL
CC(C)CC(CC(=O)O)CN	0.7781512503836436	eDrug3D	logHL
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	1.9867717342662448	eDrug3D	logHL
CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl	0.7781512503836436	eDrug3D	logHL
CC12CC3CC(C1)(CC(C3)(C2)N)C	1.845098040014257	eDrug3D	logHL
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O	0.8450980400142568	eDrug3D	logHL
CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	0.8512583487190752	eDrug3D	logHL
C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F	1.0	eDrug3D	logHL
CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)C(CC(=O)N)O)C)O)O)O	1.1271047983648077	eDrug3D	logHL
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O	0.8450980400142568	eDrug3D	logHL
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F	1.0413926851582251	eDrug3D	logHL
C1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N	1.0791812460476249	eDrug3D	logHL
CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	0.8864907251724818	eDrug3D	logHL
C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O	1.3010299956639813	eDrug3D	logHL
B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O	1.9637878273455553	eDrug3D	logHL
CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C	1.1205739312058498	eDrug3D	logHL
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC=C(C=C7)O)O)O)C(C)O)C)O)O)O	1.7015679850559273	eDrug3D	logHL
CC(C)C(=O)OCC(=O)C12C(CC3C1(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)OC(O2)C6CCCCC6	-0.14874165128092473	eDrug3D	logHL
C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O	0.414973347970818	eDrug3D	logHL
C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)F)Cl)N	0.7160033436347992	eDrug3D	logHL
CC(C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F	1.5440680443502757	eDrug3D	logHL
CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6	0.6989700043360189	eDrug3D	logHL
C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O	1.1903316981702914	eDrug3D	logHL
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC	1.5587085705331658	eDrug3D	logHL
CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(CC3=CC=CC=C3)C(=O)NCC(=O)O	1.146128035678238	eDrug3D	logHL
CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	-0.24412514432750865	eDrug3D	logHL
CCC(=O)NCCC1CCC2=C1C3=C(C=C2)OCC3	0.25527250510330607	eDrug3D	logHL
C1C(C(OC1N2C=NC(=NC2=O)N)CO)O	-0.26760624017703144	eDrug3D	logHL
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N	1.3424226808222062	eDrug3D	logHL
C=C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N	2.1414497734004674	eDrug3D	logHL
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	1.0413926851582251	eDrug3D	logHL
CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4	0.7403626894942439	eDrug3D	logHL
CC(C)(C)NCC(=O)NC1=CC(=C2CC3CC4C(C(=O)C(=C(C4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C	1.6273658565927327	eDrug3D	logHL
COC1=NC(=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)N	-0.5228787452803376	eDrug3D	logHL
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N	0.47712125471966244	eDrug3D	logHL
C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O	1.0791812460476249	eDrug3D	logHL
CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O	1.1139433523068367	eDrug3D	logHL
C1C2CNCC1C3=CC4=NC=CN=C4C=C23	1.380211241711606	eDrug3D	logHL
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO	0.6020599913279624	eDrug3D	logHL
C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO	0.3010299956639812	eDrug3D	logHL
CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F	1.3979400086720377	eDrug3D	logHL
CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F	1.568201724066995	eDrug3D	logHL
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O	1.6483600109809315	eDrug3D	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C	0.04139268515822508	eDrug3D	logHL
CC1CCCC2(C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C	1.7160033436347992	eDrug3D	logHL
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	1.2380461031287955	eDrug3D	logHL
CC1C2C(C(=O)N2C(=C1SC3CC(NC3)CNS(=O)(=O)N)C(=O)O)C(C)O	0.0	eDrug3D	logHL
CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C	1.2041199826559248	eDrug3D	logHL
CNC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N	0.3010299956639812	eDrug3D	logHL
CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	1.3010299956639813	eDrug3D	logHL
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	0.3010299956639812	eDrug3D	logHL
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O	-0.05551732784983137	eDrug3D	logHL
CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC	0.6720978579357175	eDrug3D	logHL
CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC	1.2174839442139063	eDrug3D	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C	0.0	eDrug3D	logHL
C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	0.6627578316815741	eDrug3D	logHL
CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)O)C(=O)NC(C(C)O)C(=O)NC(CCNCS(=O)(=O)O)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCNCS(=O)(=O)O)CC(C)C)CC(C)C)CCNCS(=O)(=O)O)CCNCS(=O)(=O)O)C(C)O	0.3979400086720376	eDrug3D	logHL
CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O	-0.12493873660829995	eDrug3D	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C	-0.1938200260161128	eDrug3D	logHL
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O	-0.3010299956639812	eDrug3D	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C	-0.1549019599857432	eDrug3D	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C	-0.07572071393811836	eDrug3D	logHL
CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O	-0.23657200643706275	eDrug3D	logHL
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	0.38021124171160603	eDrug3D	logHL
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	0.9731278535996987	eDrug3D	logHL
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC	1.3424226808222062	eDrug3D	logHL
CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	0.9542425094393249	eDrug3D	logHL
CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O	1.1139433523068367	eDrug3D	logHL
CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O	1.0	eDrug3D	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C	0.04139268515822508	eDrug3D	logHL
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	0.9294189257142927	eDrug3D	logHL
CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C	1.2787536009528289	eDrug3D	logHL
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O	0.7323937598229685	eDrug3D	logHL
CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O	0.25527250510330607	eDrug3D	logHL
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O	0.8450980400142568	eDrug3D	logHL
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O	0.07918124604762482	eDrug3D	logHL
CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)C	0.5563025007672873	eDrug3D	logHL
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O	0.07918124604762482	eDrug3D	logHL
CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N	-0.11918640771920865	eDrug3D	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C	0.0	eDrug3D	logHL
CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O	0.25527250510330607	eDrug3D	logHL
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O	1.505149978319906	eDrug3D	logHL
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O	-0.022276394711152253	eDrug3D	logHL
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O	1.2671717284030137	eDrug3D	logHL
C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N	0.38021124171160603	eDrug3D	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)O)C(=O)O)C	0.04139268515822508	eDrug3D	logHL
COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3	-0.09151498112135022	eDrug3D	logHL
C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl	-0.12493873660829995	eDrug3D	logHL
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O	-0.07058107428570728	eDrug3D	logHL
CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N	0.505149978319906	eDrug3D	logHL
CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O	-0.017728766960431602	eDrug3D	logHL
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	0.0	eDrug3D	logHL
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O	0.4623979978989561	eDrug3D	logHL
CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O	0.3010299956639812	eDrug3D	logHL
C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3CN)C(=O)O)CSC4=NN=NN4CC(=O)O	0.47712125471966244	eDrug3D	logHL
CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	0.11394335230683679	eDrug3D	logHL
CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O	0.17609125905568124	eDrug3D	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C	0.07918124604762482	eDrug3D	logHL
C1C2N(C1=O)C(C(=CCO)O2)C(=O)O	0.0	eDrug3D	logHL
CC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)O)C	0.04139268515822508	eDrug3D	logHL
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	0.05690485133647256	eDrug3D	logHL
CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O	-0.23657200643706275	eDrug3D	logHL
CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]	0.2787536009528289	eDrug3D	logHL
C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O	0.7075701760979364	eDrug3D	logHL
CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N	0.2304489213782739	eDrug3D	logHL
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	0.8603380065709937	eDrug3D	logHL
CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C	-0.06550154875643228	eDrug3D	logHL
CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O	0.0	eDrug3D	logHL
CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)C(C)O	-0.3010299956639812	eDrug3D	logHL
CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O	0.8129133566428556	eDrug3D	logHL
C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O	0.6020599913279624	eDrug3D	logHL
CC1=CC(=O)C(=CN1)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O	0.6989700043360189	eDrug3D	logHL
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O	0.17609125905568124	eDrug3D	logHL
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O	1.3424226808222062	eDrug3D	logHL
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O	0.7781512503836436	eDrug3D	logHL
CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O	0.11394335230683679	eDrug3D	logHL
C1CC(=C(N2C1C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl	0.07918124604762482	eDrug3D	logHL
CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	1.8325089127062364	eDrug3D	logHL
C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]	0.3010299956639812	eDrug3D	logHL
CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C	1.5563025007672873	eDrug3D	logHL
CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3	0.07918124604762482	eDrug3D	logHL
C1C=C(N2C(S1)C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)C(=O)O	0.3010299956639812	eDrug3D	logHL
CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=NC6(CCN(CC6)CC(C)C)N=C25)O)C	1.6532125137753437	eDrug3D	logHL
C1=CN=C(C=N1)C(=O)N	1.0	eDrug3D	logHL
CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O	0.0	eDrug3D	logHL
CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC	1.541579243946581	eDrug3D	logHL
CC1C(O1)P(=O)(O)O	0.7558748556724915	eDrug3D	logHL
C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O	0.2304489213782739	eDrug3D	logHL
CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	1.255272505103306	eDrug3D	logHL
CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C	-0.07058107428570728	eDrug3D	logHL
CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	-0.1549019599857432	eDrug3D	logHL
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O	1.4913616938342726	eDrug3D	logHL
CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)O	1.0791812460476249	eDrug3D	logHL
C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N	-0.16749108729376366	eDrug3D	logHL
CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O	0.6020599913279624	eDrug3D	logHL
C1C(C(=O)NO1)N	1.0791812460476249	eDrug3D	logHL
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC	1.3424226808222062	eDrug3D	logHL
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O	1.6812412373755872	eDrug3D	logHL
CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC	1.2041199826559248	eDrug3D	logHL
CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	0.3010299956639812	eDrug3D	logHL
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl	2.7558748556724915	eDrug3D	logHL
CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2	1.7993405494535817	eDrug3D	logHL
CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	1.4913616938342726	eDrug3D	logHL
CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C	1.0969100130080565	eDrug3D	logHL
CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C	0.3010299956639812	eDrug3D	logHL
C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O	0.568201724066995	eDrug3D	logHL
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C	1.4471580313422192	eDrug3D	logHL
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O	0.3010299956639812	eDrug3D	logHL
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C	1.146128035678238	eDrug3D	logHL
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	1.462397997898956	eDrug3D	logHL
C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O	1.0791812460476249	eDrug3D	logHL
CC(CC1=CC=CC=C1)N	0.8633228601204559	eDrug3D	logHL
C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	1.2174839442139063	eDrug3D	logHL
CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2	1.3979400086720377	eDrug3D	logHL
CCN1C(=O)C(NC1=O)C2=CC=CC=C2	0.7781512503836436	eDrug3D	logHL
COC1=CC=CC=C1OCC(COC(=O)N)O	0.3010299956639812	eDrug3D	logHL
CCC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	2.146128035678238	eDrug3D	logHL
CCCCN(CCCC)CC(C1=CC(=CC2=C1C3=C(C2=CC4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O	2.0043213737826426	eDrug3D	logHL
CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C	0.2041199826559248	eDrug3D	logHL
CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC	1.1760912590556813	eDrug3D	logHL
C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O	1.380211241711606	eDrug3D	logHL
CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C	0.3010299956639812	eDrug3D	logHL
C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O	1.5563025007672873	eDrug3D	logHL
CCC1(CC(=O)NC1=O)C	1.7781512503836436	eDrug3D	logHL
CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C	0.9542425094393249	eDrug3D	logHL
CCCNC(C)C(=O)NC1=CC=CC=C1C	0.2041199826559248	eDrug3D	logHL
CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4	0.6127838567197355	eDrug3D	logHL
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O	0.9138138523837167	eDrug3D	logHL
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O	0.6532125137753437	eDrug3D	logHL
CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C	1.3617278360175928	eDrug3D	logHL
CNC1(CCCCC1=O)C2=CC=CC=C2Cl	0.4471580313422192	eDrug3D	logHL
CCN(CC)C(=O)C1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C)OC)OC	0.11394335230683679	eDrug3D	logHL
C1=CC=C(C=C1)C2C(=O)N=C(O2)N	1.0791812460476249	eDrug3D	logHL
C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl	3.3271545124094315	eDrug3D	logHL
CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	0.4913616938342727	eDrug3D	logHL
CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C	0.3010299956639812	eDrug3D	logHL
CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)Cl	1.146128035678238	eDrug3D	logHL
CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C	0.8260748027008264	eDrug3D	logHL
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl	1.380211241711606	eDrug3D	logHL
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	0.3010299956639812	eDrug3D	logHL
CCCCN(CCCC)CC(C1=CC(=CC2=C1C3=C(C2=CC4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O	2.0043213737826426	eDrug3D	logHL
C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl	1.146128035678238	eDrug3D	logHL
CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O	-1.4814860601221125	eDrug3D	logHL
C1=CC(=CC=C1C(CC(=O)O)CN)Cl	0.6989700043360189	eDrug3D	logHL
CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3	0.9444826721501687	eDrug3D	logHL
CC(C)NCC(COC1=CC=CC=C1OCC=C)O	0.17609125905568124	eDrug3D	logHL
CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N	1.0969100130080565	eDrug3D	logHL
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O	0.8129133566428556	eDrug3D	logHL
CC1=C(C(=CC=C1)C)NC(=O)C(C)N	1.1760912590556813	eDrug3D	logHL
CC(C)NCC(COC1=CC=CC2=C1C=CN2)O	0.5440680443502757	eDrug3D	logHL
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O	0.5440680443502757	eDrug3D	logHL
CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O	0.6989700043360189	eDrug3D	logHL
C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F	1.0791812460476249	eDrug3D	logHL
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC	0.17609125905568124	eDrug3D	logHL
CC1=C(C(=CC=C1)C)OCC(C)N	1.0413926851582251	eDrug3D	logHL
CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C	0.5440680443502757	eDrug3D	logHL
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O	0.8061799739838872	eDrug3D	logHL
CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F	2.0791812460476247	eDrug3D	logHL
CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3	1.6232492903979006	eDrug3D	logHL
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC	1.0791812460476249	eDrug3D	logHL
CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	0.3010299956639812	eDrug3D	logHL
CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O	1.3222192947339193	eDrug3D	logHL
CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O	1.255272505103306	eDrug3D	logHL
CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O	-0.8239087409443188	eDrug3D	logHL
CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O	0.3222192947339193	eDrug3D	logHL
CC(C12CC3CC(C1)CC(C3)C2)N	1.591064607026499	eDrug3D	logHL
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC	1.4771212547196624	eDrug3D	logHL
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	1.6020599913279623	eDrug3D	logHL
COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O	-0.3979400086720376	eDrug3D	logHL
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C	1.146128035678238	eDrug3D	logHL
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl	0.9030899869919435	eDrug3D	logHL
CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O	1.0	eDrug3D	logHL
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C	0.5440680443502757	eDrug3D	logHL
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O	0.8893017025063102	eDrug3D	logHL
CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O	2.2833012287035497	eDrug3D	logHL
COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O	0.9294189257142927	eDrug3D	logHL
CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O	2.143014800254095	eDrug3D	logHL
COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC	1.845098040014257	eDrug3D	logHL
CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)C)F	1.1760912590556813	eDrug3D	logHL
C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O	0.8627275283179746	eDrug3D	logHL
C1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N	1.0791812460476249	eDrug3D	logHL
CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	-0.24412514432750865	eDrug3D	logHL
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N	0.47712125471966244	eDrug3D	logHL
CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F	1.3979400086720377	eDrug3D	logHL
CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13	0.3010299956639812	eDrug3D	logHL
CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O	0.3979400086720376	eDrug3D	logHL
CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2	0.7481880270062004	eDrug3D	logHL
CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2	0.7481880270062004	eDrug3D	logHL
CCC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O.CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O.CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O.CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C	0.5854607295085007	eDrug3D	logHL
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O	0.38021124171160603	eDrug3D	logHL
CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O	0.7558748556724915	eDrug3D	logHL
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O	0.38021124171160603	eDrug3D	logHL
CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O	0.7558748556724915	eDrug3D	logHL
CNC(=NC)NCC1=CC=CC=C1	1.591064607026499	eDrug3D	logHL
C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	0.47712125471966244	eDrug3D	logHL
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O	0.3010299956639812	eDrug3D	logHL
CN1CCCC1C2=CN=CC=C2	0.17609125905568124	eDrug3D	logHL
CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O	0.6989700043360189	eDrug3D	logHL
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC	0.43136376415898736	eDrug3D	logHL
C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N	1.3979400086720377	eDrug3D	logHL
CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2	0.36172783601759284	eDrug3D	logHL
CC(=O)OC1CC2CCC3C(C2(CC1N4CC[N+](CC4)(C)C)C)CCC5(C3CC(C5OC(=O)C)N6CC[N+](CC6)(C)C)C	0.2304489213782739	eDrug3D	logHL
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O	0.25527250510330607	eDrug3D	logHL
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC	1.2304489213782739	eDrug3D	logHL
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC	1.2304489213782739	eDrug3D	logHL
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	0.146128035678238	eDrug3D	logHL
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	0.47712125471966244	eDrug3D	logHL
C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O	-1.080921907623926	eDrug3D	logHL
C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O	-1.080921907623926	eDrug3D	logHL
C(CN)C(O)(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]	1.4471580313422192	eDrug3D	logHL
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C	0.2787536009528289	eDrug3D	logHL
C1C(C(C(C(O1)O)O)O)O	1.3010299956639813	eDrug3D	logHL
CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C	0.146128035678238	eDrug3D	logHL
CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C	1.792391689498254	eDrug3D	logHL
C(CS)N	0.17609125905568124	eDrug3D	logHL
CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	0.9030899869919435	eDrug3D	logHL
CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	0.9030899869919435	eDrug3D	logHL
CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3	2.0791812460476247	eDrug3D	logHL
CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	0.6232492903979004	eDrug3D	logHL
C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O	0.2787536009528289	eDrug3D	logHL
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O	0.8450980400142568	eDrug3D	logHL
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42	0.7781512503836436	eDrug3D	logHL
CCCNC1CCC2=C(C1)SC(=N2)N	0.9030899869919435	eDrug3D	logHL
CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5	0.25527250510330607	eDrug3D	logHL
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C	0.7634279935629372	eDrug3D	logHL
CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C	0.5440680443502757	eDrug3D	logHL
C1=CC(=CC=C1SC(P(=O)(O)O)P(=O)(O)O)Cl	2.1760912590556813	eDrug3D	logHL
CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C(CC3=CC=CS3)C(=O)O	1.3010299956639813	eDrug3D	logHL
C1C2C(C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F	0.9542425094393249	eDrug3D	logHL
CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O	0.6283889300503115	eDrug3D	logHL
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F	1.5440680443502757	eDrug3D	logHL
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F	1.469822015978163	eDrug3D	logHL
COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3	0.7781512503836436	eDrug3D	logHL
CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3	0.3979400086720376	eDrug3D	logHL
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C	0.6020599913279624	eDrug3D	logHL
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)CO	0.18752072083646307	eDrug3D	logHL
CCC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C	0.36172783601759284	eDrug3D	logHL
CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3	0.5440680443502757	eDrug3D	logHL
CNC1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)N	1.414973347970818	eDrug3D	logHL
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3	0.5440680443502757	eDrug3D	logHL
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3	0.5440680443502757	eDrug3D	logHL
CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC	0.3010299956639812	eDrug3D	logHL
CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O	0.8450980400142568	eDrug3D	logHL
CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O	1.4313637641589874	eDrug3D	logHL
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5	1.255272505103306	eDrug3D	logHL
C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C	2.12057393120585	eDrug3D	logHL
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O	0.5440680443502757	eDrug3D	logHL
C1CN(CC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5	1.2041199826559248	eDrug3D	logHL
C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4C3C5=CC=CC=C5	1.7520484478194385	eDrug3D	logHL
CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC	0.8976270912904415	eDrug3D	logHL
C#CCNC1CCC2=CC=CC=C12	0.47712125471966244	eDrug3D	logHL
CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F	1.5622928644564746	eDrug3D	logHL
CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C	1.6989700043360187	eDrug3D	logHL
CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N	1.1760912590556813	eDrug3D	logHL
CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N	1.380211241711606	eDrug3D	logHL
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N	1.0934216851622351	eDrug3D	logHL
CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl	1.1522883443830565	eDrug3D	logHL
CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5	1.2304489213782739	eDrug3D	logHL
CCC(C)CCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O	1.1583624920952498	eDrug3D	logHL
CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O	0.3010299956639812	eDrug3D	logHL
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N	0.3010299956639812	eDrug3D	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C	0.07918124604762482	eDrug3D	logHL
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O	0.5797835966168101	eDrug3D	logHL
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N	0.3222192947339193	eDrug3D	logHL
CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2=O	1.1760912590556813	eDrug3D	logHL
CC1=CN=C(C=C1)C2=NC=C(C=C2)C	1.3222192947339193	eDrug3D	logHL
CC(CC1=CC=CC=C1)N	0.8633228601204559	eDrug3D	logHL
CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C	0.9542425094393249	eDrug3D	logHL
CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C	1.4771212547196624	eDrug3D	logHL
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	0.47712125471966244	eDrug3D	logHL
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O	0.04139268515822508	eDrug3D	logHL
CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)C	0.0	eDrug3D	logHL
COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3	1.0	eDrug3D	logHL
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O	0.6232492903979004	eDrug3D	logHL
CC12CCC3C(C1CCC2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl	0.38021124171160603	eDrug3D	logHL
CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O	1.4842998393467859	eDrug3D	logHL
C1=CN=CC=C1C2=CNC(=O)C(=C2)N	0.3010299956639812	eDrug3D	logHL
CC(C(=O)N1CCCC1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O	1.0413926851582251	eDrug3D	logHL
C1=CC(=C(C=C1N)C(=O)O)O	0.0	eDrug3D	logHL
CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC(=N3)C=CC(=O)O	0.2787536009528289	eDrug3D	logHL
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CN(C=N2)CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	0.5932860670204573	eDrug3D	logHL
C(CC(C(F)F)(C(=O)O)N)CN	0.9030899869919435	eDrug3D	logHL
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)OC(=O)C5=CC=CO5)C)O)F)C)F	1.1789769472931695	eDrug3D	logHL
CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C	0.5440680443502757	eDrug3D	logHL
C1=C(C=C(C(=C1NC(=O)C(=O)O)Cl)NC(=O)C(=O)O)C#N	0.9294189257142927	eDrug3D	logHL
C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	0.7403626894942439	eDrug3D	logHL
C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	0.7403626894942439	eDrug3D	logHL
CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	0.7403626894942439	eDrug3D	logHL
CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC	1.0413926851582251	eDrug3D	logHL
C=C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O	1.0334237554869496	eDrug3D	logHL
C1=CC=C(C=C1)CCCC(=O)[O-].[Na+]	-0.11350927482751812	eDrug3D	logHL
CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC	-0.1366771398795441	eDrug3D	logHL
CCNC(=NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCCN=C(NCC)NCC)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NCC	1.209515014542631	eDrug3D	logHL
CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=NO)CCC34	1.506505032404872	eDrug3D	logHL
C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O	2.164352855784437	eDrug3D	logHL
COC(=O)C(C1CCCCN1)C2=CC=CC=C2	0.505149978319906	eDrug3D	logHL
CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O	0.7781512503836436	eDrug3D	logHL
C[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[Br-]	0.9030899869919435	eDrug3D	logHL
CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O	1.0413926851582251	eDrug3D	logHL
CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O	1.0413926851582251	eDrug3D	logHL
CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N	2.803457115648414	eDrug3D	logHL
CC1=CC(=NC(=N1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)C	0.9542425094393249	eDrug3D	logHL
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F	0.9542425094393249	eDrug3D	logHL
CCCC(=O)OCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C	-0.6020599913279624	eDrug3D	logHL
CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O	0.8260748027008264	eDrug3D	logHL
CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N	1.6127838567197355	eDrug3D	logHL
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O	-0.3979400086720376	eDrug3D	logHL
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3	0.6020599913279624	eDrug3D	logHL
CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)N=NC3=CC=CC(=C3O)C4=CC(=CC=C4)C(=O)O)C	1.423245873936808	eDrug3D	logHL
CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)NC(=O)N)NC(=O)C(CC3=CC=C(C=C3)NC(=O)C4CC(=O)NC(=O)N4)NC(=O)C(CO)NC(=O)C(CC5=CN=CC=C5)NC(=O)C(CC6=CC=C(C=C6)Cl)NC(=O)C(CC7=CC8=CC=CC=C8C=C7)NC(=O)C	3.104487111312395	eDrug3D	logHL
C1=CC(=C(C(=C1)F)CN2C=C(N=N2)C(=O)N)F	0.9030899869919435	eDrug3D	logHL
CC(C)C1=C(C(=CC=C1)C(C)C)OCOP(=O)(O)O	-0.09151498112135022	eDrug3D	logHL
CC(=O)NC(COC)C(=O)NCC1=CC=CC=C1	1.1139433523068367	eDrug3D	logHL
CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C	1.3979400086720377	eDrug3D	logHL
CCN(CC)C(=O)C1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C)OC)OC	0.11394335230683679	eDrug3D	logHL
COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl	0.505149978319906	eDrug3D	logHL
COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl	0.505149978319906	eDrug3D	logHL
CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC	1.255272505103306	eDrug3D	logHL
CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)O)C	1.0791812460476249	eDrug3D	logHL
C1CCN(CC(C1)N)C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4CC4)F	0.8450980400142568	eDrug3D	logHL
C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)O)O)O)C4=CC=C(C=C4)F	1.0791812460476249	eDrug3D	logHL
C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N	0.3979400086720376	eDrug3D	logHL
CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24	1.380211241711606	eDrug3D	logHL
C=CC(CCC(=O)O)N	0.8750612633917001	eDrug3D	logHL
CCCCCCCCCCNCCNC1(CC(OC(C1O)C)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)C	0.9030899869919435	eDrug3D	logHL
C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	1.1760912590556813	eDrug3D	logHL
CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N	1.4899584794248346	eDrug3D	logHL
CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C	0.47712125471966244	eDrug3D	logHL
C1=CN=CC=C1N	0.7634279935629372	eDrug3D	logHL
C(CC(=O)O)C(C(=O)O)NC(=O)N	0.7481880270062004	eDrug3D	logHL
CC(C)(C(=O)O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl	1.3010299956639813	eDrug3D	logHL
CC12CCC(CC1=CCC3C2CCC4(C3CC=C4C5=CN=CC=C5)C)O	1.0791812460476249	eDrug3D	logHL
CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	0.2041199826559248	eDrug3D	logHL
CC(CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)O	1.2304489213782739	eDrug3D	logHL
CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)O)C	1.0791812460476249	eDrug3D	logHL
C=CC(CCC(=O)O)N	0.8750612633917001	eDrug3D	logHL
C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	1.1760912590556813	eDrug3D	logHL
CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O	1.0413926851582251	eDrug3D	logHL
CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)OC(=O)C	1.505149978319906	eDrug3D	logHL
CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]	0.6532125137753437	eDrug3D	logHL
CCON=C(C1=NSC(=N1)NP(=O)(O)O)C(=O)NC2C3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)O	0.2041199826559248	eDrug3D	logHL
C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=O	1.255272505103306	eDrug3D	logHL
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC	1.9777236052888478	eDrug3D	logHL
CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O	1.6020599913279623	eDrug3D	logHL
CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N	0.9542425094393249	eDrug3D	logHL
CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC	2.658964842664435	eDrug3D	logHL
C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F	1.2304489213782739	eDrug3D	logHL
C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)N	1.3979400086720377	eDrug3D	logHL
CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C	1.0791812460476249	eDrug3D	logHL
CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	1.0681858617461617	eDrug3D	logHL
CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C5=NC=CN=C5	0.6434526764861874	eDrug3D	logHL
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C=CC#N	1.6989700043360187	eDrug3D	logHL
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C	0.5314789170422551	eDrug3D	logHL
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C	0.5314789170422551	eDrug3D	logHL
CC1=C(C(=O)C=CN1C)O	0.2787536009528289	eDrug3D	logHL
C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O	0.146128035678238	eDrug3D	logHL
CCC1=C(C=C2CC(CC2=C1)NCC(C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC	1.932980821923198	eDrug3D	logHL
C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)C4=CC=C(S4)Cl	0.8450980400142568	eDrug3D	logHL
CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F	0.8450980400142568	eDrug3D	logHL
CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3	1.591064607026499	eDrug3D	logHL
C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3	0.47712125471966244	eDrug3D	logHL
CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4	0.6334684555795865	eDrug3D	logHL
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F	1.7558748556724915	eDrug3D	logHL
CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N	1.6232492903979006	eDrug3D	logHL
CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C	1.0791812460476249	eDrug3D	logHL
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl	1.9822712330395684	eDrug3D	logHL
CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)O)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	1.0492180226701815	eDrug3D	logHL
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)O	1.0413926851582251	eDrug3D	logHL
C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F	1.4771212547196624	eDrug3D	logHL
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N	2.255272505103306	eDrug3D	logHL
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N	1.1613680022349748	eDrug3D	logHL
CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)NC)C)OC(=O)C	1.4313637641589874	eDrug3D	logHL
CN1CCC(=C2C3=CC=CC=C3CCN4C2=NC=C4C(=O)O)CC1	0.3010299956639812	eDrug3D	logHL
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(C(=CC(=O)O)C3)S	0.8450980400142568	eDrug3D	logHL
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(C(=CC(=O)O)C3)S	0.8450980400142568	eDrug3D	logHL
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(C(=CC(=O)O)C3)S	0.8450980400142568	eDrug3D	logHL
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(C(=CC(=O)O)C3)S	0.8450980400142568	eDrug3D	logHL
C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)(CC(C5)(C4)O)O)N	0.4913616938342727	eDrug3D	logHL
CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C	1.3979400086720377	eDrug3D	logHL
CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C	1.3979400086720377	eDrug3D	logHL
CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O)C(C)C	0.9339931638312423	eDrug3D	logHL
CCCC(=O)OCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C	-0.6020599913279624	eDrug3D	logHL
CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	0.2041199826559248	eDrug3D	logHL
CCCCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)O)O)O	-0.638272163982407	eDrug3D	logHL
CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC	1.6414741105040995	eDrug3D	logHL
CC(C=CC(C)(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	1.5378190950732742	eDrug3D	logHL
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O	0.9542425094393249	eDrug3D	logHL
C(CC(C(F)F)(C(=O)O)N)CN	0.9030899869919435	eDrug3D	logHL
CC12CCC3C(C1CCC2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl	1.1335389083702174	eDrug3D	logHL
CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC	1.5185139398778875	eDrug3D	logHL
CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O	0.9030899869919435	eDrug3D	logHL
CCC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C	0.36172783601759284	eDrug3D	logHL
COC(=O)C(C1=CC=CC=C1Cl)N2CCC(C(=CC(=O)O)C2)S	-0.3010299956639812	eDrug3D	logHL
COC(=O)C(C1=CC=CC=C1Cl)N2CCC(C(=CC(=O)O)C2)S	-0.3010299956639812	eDrug3D	logHL
C1C2CC3CC(CC1N3CC2O)OC(=O)C4=CNC5=CC=CC=C54	0.9084850188786497	eDrug3D	logHL
C1C2CC3CC(CC1N3CC2O)OC(=O)C4=CNC5=CC=CC=C54	0.9084850188786497	eDrug3D	logHL
CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)C(=O)CO	0.43136376415898736	eDrug3D	logHL
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N	1.0791812460476249	eDrug3D	logHL
C1CN(CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F	1.5987905067631152	eDrug3D	logHL
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O	1.9493900066449128	eDrug3D	logHL
CC1CNCCC2=C1C=C(C=C2)Cl	1.0413926851582251	eDrug3D	logHL
COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F	1.7403626894942439	eDrug3D	logHL
C1C(CN2C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN	1.0791812460476249	eDrug3D	logHL
CC(=C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)O	2.658964842664435	eDrug3D	logHL
C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4	2.0211892990699383	eDrug3D	logHL
CC(C)CC(C(=O)C1(CO1)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CCC3=CC=CC=C3)NC(=O)CN4CCOCC4	0.0	eDrug3D	logHL
C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O	1.6989700043360187	eDrug3D	logHL
COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4CCCC4CO)Cl	0.6989700043360189	eDrug3D	logHL
CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F	1.4471580313422192	eDrug3D	logHL
CC(C)C(CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O	1.110589710299249	eDrug3D	logHL
CC(C)C1=NC(=CS1)CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)CC5=CC=CC=C5	0.5440680443502757	eDrug3D	logHL
C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5	0.8129133566428556	eDrug3D	logHL
CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N	0.47712125471966244	eDrug3D	logHL
CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C	2.143014800254095	eDrug3D	logHL
CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)N)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C	2.292256071356476	eDrug3D	logHL
CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC	1.3521825181113625	eDrug3D	logHL
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5	1.380211241711606	eDrug3D	logHL
CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O	0.7781512503836436	eDrug3D	logHL
CN(C)CCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O	3.597695185925512	eDrug3D	logHL
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N	0.9777236052888477	eDrug3D	logHL
C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)OCCO)CCCl	1.414973347970818	eDrug3D	logHL
CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F	0.9030899869919435	eDrug3D	logHL
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N	0.9777236052888477	eDrug3D	logHL
CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5	0.6384892569546373	eDrug3D	logHL
C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)[O-])C3=CC=C(C=C3)OS(=O)(=O)[O-].[Na+].[Na+]	0.8692317197309762	eDrug3D	logHL
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCCC(C3)N	1.3222192947339193	eDrug3D	logHL
CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F	1.1172712956557642	eDrug3D	logHL
C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O)Cl	1.3283796034387378	eDrug3D	logHL
CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C	0.05690485133647256	eDrug3D	logHL
C1=CC=C(C=C1)CC(=O)O	0.06069784035361165	eDrug3D	logHL
C1=CC=C(C=C1)C(CCN)OC2=CC=C(C=C2)C(F)(F)F	2.380211241711606	eDrug3D	logHL
C1=CC=C(C=C1)C(CCN)OC2=CC=C(C=C2)C(F)(F)F	2.380211241711606	eDrug3D	logHL
CC(C)NCC(COC1=C(C=C(C=C1)NC(=O)C)C(=O)C)O	1.021189299069938	eDrug3D	logHL
CC(C)NCC(COC1=C(C=C(C=C1)NC(=O)C)C(=O)C)O	1.021189299069938	eDrug3D	logHL
CN(C1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N)C(=O)OC	0.9777236052888477	eDrug3D	logHL
CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br	1.2041199826559248	eDrug3D	logHL
C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)N)Br	1.6127838567197355	eDrug3D	logHL
CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C	1.8195439355418688	eDrug3D	logHL
CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4	1.568201724066995	eDrug3D	logHL
CCN(CC)C(=O)C1(CC1CN)C2=CC=CC=C2	1.0791812460476249	eDrug3D	logHL
C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O	1.2041199826559248	eDrug3D	logHL
CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O	1.146128035678238	eDrug3D	logHL
C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N	0.6989700043360189	eDrug3D	logHL
COC(=O)C=CC(=O)O	0.0	eDrug3D	logHL
CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3	-0.3979400086720376	eDrug3D	logHL
CC1(C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F	1.4313637641589874	eDrug3D	logHL
CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC	1.4065401804339552	eDrug3D	logHL
C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5.[Br-]	1.0413926851582251	eDrug3D	logHL
CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)O	1.4771212547196624	eDrug3D	logHL
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.3222192947339193	eDrug3D	logHL
COCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	0.38021124171160603	eDrug3D	logHL
CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O	0.11394335230683679	eDrug3D	logHL
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)O)SC2)C(=O)O	-0.12493873660829995	eDrug3D	logHL
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(C)O)O)N)O	1.4265112613645752	eDrug3D	logHL
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OC	0.8450980400142568	eDrug3D	logHL
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OC	0.6989700043360189	eDrug3D	logHL
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N	0.505149978319906	eDrug3D	logHL
C=C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N	1.1760912590556813	eDrug3D	logHL
CC12CC(C3C(C1CC4C2(OC(O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=CC36C)O	0.8129133566428556	eDrug3D	logHL
C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)O)N	0.8739015978644614	eDrug3D	logHL
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)O	1.1139433523068367	eDrug3D	logHL
C1C(C(C(C1O)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O	-0.12493873660829995	eDrug3D	logHL
C1CC2=C(C(=C3CCNCC3)C4=C1C=C(C=C4)Cl)N=CC(=C2)O	1.4313637641589874	eDrug3D	logHL
CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C	1.2787536009528289	eDrug3D	logHL
CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)O)C)OC)C)C)O)O)C=NN5CCN(CC5)C6CCCC6)C	1.1139433523068367	eDrug3D	logHL
C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O	0.9542425094393249	eDrug3D	logHL
CCCS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC	1.0	eDrug3D	logHL
CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)NC	1.146128035678238	eDrug3D	logHL
CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)NC	1.146128035678238	eDrug3D	logHL
CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N	1.2041199826559248	eDrug3D	logHL
CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N	1.2041199826559248	eDrug3D	logHL
CC1(CCSC2=C1C=C(C=C2)C#CC3=NC=C(C=C3)C(=O)O)C	1.255272505103306	eDrug3D	logHL
C1C(C(C(C1O)CC=CCCCC(=O)O)CCC(CCC2=CC=CC=C2)O)O	-0.5528419686577808	eDrug3D	logHL
CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O	1.3521825181113625	eDrug3D	logHL
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)Cl	0.8750612633917001	eDrug3D	logHL
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC	0.9777236052888477	eDrug3D	logHL
CC(C(=O)N1CC2=CC(=C(C=C2CC1C(=O)O)OC)OC)NC(CCC3=CC=CC=C3)C(=O)O	0.7403626894942439	eDrug3D	logHL
CN(C)CC1CCCCC1(C2=CC(=CC=C2)O)O	0.8692317197309762	eDrug3D	logHL
CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O	0.8260748027008264	eDrug3D	logHL
CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O	0.8692317197309762	eDrug3D	logHL
CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O	0.8260748027008264	eDrug3D	logHL
CN(C)CC1CCCCC1(C2=CC(=CC=C2)O)O	0.8692317197309762	eDrug3D	logHL
CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O	0.8260748027008264	eDrug3D	logHL
CN(C)CC1CCCCC1(C2=CC(=CC=C2)O)O	0.8692317197309762	eDrug3D	logHL
C(CN)CNCCS	-0.8860566476931632	eDrug3D	logHL
CCCC(C(=O)O)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O	1.462397997898956	eDrug3D	logHL
C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)O)F)N	1.3010299956639813	eDrug3D	logHL
C1CCC(CC1)C2CC(N(C2)C(=O)CP(=O)(CCCCC3=CC=CC=C3)O)C(=O)O	1.0791812460476249	eDrug3D	logHL
CNCCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl	1.8388490907372552	eDrug3D	logHL
CC(C(=O)N1C2CCCC2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O	1.1760912590556813	eDrug3D	logHL
CC(C(=O)N1CC2=CC=CC=C2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O	0.3010299956639812	eDrug3D	logHL
C1CC2=CC=CC=C2N(C(=O)C1NC(CCC3=CC=CC=C3)C(=O)O)CC(=O)O	1.021189299069938	eDrug3D	logHL
CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C	0.6812412373755872	eDrug3D	logHL
C(CS(=O)(=O)[O-])SSCCS(=O)(=O)[O-].[Na+].[Na+]	0.06818586174616162	eDrug3D	logHL
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C	0.146128035678238	eDrug3D	logHL
COC1=CC2=C(C=C1)C=C(C=C2)CC(=O)O	1.4183012913197455	eDrug3D	logHL
CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O	-0.3010299956639812	eDrug3D	logHL
CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	0.8450980400142568	eDrug3D	logHL
CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	0.8450980400142568	eDrug3D	logHL
CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	0.8450980400142568	eDrug3D	logHL
CC(C)(C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F)O	0.7781512503836436	eDrug3D	logHL
CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3	2.526339277389844	eDrug3D	logHL
CC1=C(C2=C(C1=CC3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O	1.2148438480476977	eDrug3D	logHL
C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3	1.662757831681574	eDrug3D	logHL
CCOC(=O)NC1CCC2C(C1)CC3C(C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F)C(OC3=O)C	2.2833012287035497	eDrug3D	logHL
CC(C)CCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)CO)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O	2.5390760987927767	eDrug3D	logHL
CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCC(=C)CC3	1.4756711883244296	eDrug3D	logHL
CC1C(C(CC(O1)OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)OC9C(C(C(C(O9)CO)O)O)OC1CC(C(C(O1)C)O)(C)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)OC1=C(C=C(C=C1)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)O)C(=O)O)(C)N)O	2.3891660843645326	eDrug3D	logHL
CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC	0.8750612633917001	eDrug3D	logHL
CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4CC(OC4=O)CO)F	1.0791812460476249	eDrug3D	logHL
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl	1.110589710299249	eDrug3D	logHL
C1COCC1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)Cl	1.0934216851622351	eDrug3D	logHL
CC1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl	1.0791812460476249	eDrug3D	logHL
C1=CC(=C(C=C1C(C(C(=O)O)N)O)O)O	0.3979400086720376	eDrug3D	logHL
CCC(CC)C(C1C(CC(C1O)C(=O)O)N=C(N)N)NC(=O)C	1.3010299956639813	eDrug3D	logHL
CC(C)(C(=O)O)ON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)C(=O)[O-]	0.4941545940184428	eDrug3D	logHL
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C	1.9822712330395684	eDrug3D	logHL
COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O	0.9294189257142927	eDrug3D	logHL
CCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC3=C(C=C2)OCCO3)O	0.9493900066449128	eDrug3D	logHL
C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C=CC(=O)NO	0.04139268515822508	eDrug3D	logHL
CCC(C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5	0.9138138523837167	eDrug3D	logHL
CC(C)C(C(=O)N1CC2(CC2)CC1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)C9C1CCC(C1)N9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC	1.6720978579357175	eDrug3D	logHL
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C	2.186391215695493	eDrug3D	logHL
CC(C)C(C(=O)N1CCCC1C(=O)NC2=CC=C(C=C2)C3CCC(N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC	1.3617278360175928	eDrug3D	logHL
CC1=CN=C(C=N1)C(=O)NC2CCCCCC=CC3CC3(NC(=O)C4CC(CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8	0.7403626894942439	eDrug3D	logHL
CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)NS(=O)(=O)C)N4C=CC(=O)NC4=O	0.7596678446896304	eDrug3D	logHL
CCC(=O)NCC1CC1C2=C3CCOC3=CC=C2	0.11394335230683679	eDrug3D	logHL
C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F	1.0755469613925308	eDrug3D	logHL
CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl	1.6127838567197355	eDrug3D	logHL
CC1=CN(C(=O)C=C1)C2=CC=CC=C2	0.47712125471966244	eDrug3D	logHL
CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O	0.9777236052888477	eDrug3D	logHL
CC(C)(CC1=CC=C(C=C1)OC)NCC(C2=C3C(=CC(=C2)O)NC(=O)CO3)O	1.6532125137753437	eDrug3D	logHL
CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C	1.0791812460476249	eDrug3D	logHL
C1CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)N	0.3463529744506387	eDrug3D	logHL
CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO	1.568201724066995	eDrug3D	logHL
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C	1.462397997898956	eDrug3D	logHL
COC1=CC2=NC=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)NC4CC4)Cl	1.4471580313422192	eDrug3D	logHL
CNCCC=C1C2=CC=CC=C2COC3=CC=CC=C31	1.4913616938342726	eDrug3D	logHL
CNCCC=C1C2=CC=CC=C2COC3=CC=CC=C31	1.4913616938342726	eDrug3D	logHL
CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31	1.1846914308175989	eDrug3D	logHL
C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F	1.866287339084195	eDrug3D	logHL
C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N	1.5314789170422551	eDrug3D	logHL
CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl	1.3010299956639813	eDrug3D	logHL
C1=NNC2=C1C(=O)NC(=O)N2	1.1760912590556813	eDrug3D	logHL
CCCC(C)C1(C(=O)NC(=S)NC1=O)CC	0.7403626894942439	eDrug3D	logHL
CC1(CC(=O)NC1=O)C2=CC=CC=C2	1.5797835966168101	eDrug3D	logHL
CC1(CC(=O)NC1=O)C2=CC=CC=C2	1.5797835966168101	eDrug3D	logHL
CCC1(C(=O)C(CNC1=O)C)CC	0.9637878273455552	eDrug3D	logHL
CN1C(=O)CC(C1=O)C2=CC=CC=C2	0.8920946026904804	eDrug3D	logHL
C1=CC=C(C(=C1)C(=O)O)O	0.7781512503836436	eDrug3D	logHL
CCNCC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O	2.380211241711606	eDrug3D	logHL
CCC(C)C1(C(=O)NC(=O)NC1=O)CC	2.0	eDrug3D	logHL
CNC1=CC=C(C=C1)C=CC2=CC=C(C=C2)OCCOCCOCCF	0.26245108973042947	eDrug3D	logHL
CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O	-1.1249387366083	eDrug3D	logHL
CC1CN(CC(O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F	2.8273692730538253	eDrug3D	logHL
C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CSC5=CC=C4	1.9590413923210936	eDrug3D	logHL
CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)O	1.4014005407815442	eDrug3D	logHL
CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CC3CC4=CC(=C(C=C34)OC)OC	0.7781512503836436	eDrug3D	logHL
CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC	1.130333768495006	eDrug3D	logHL
CC1=CC(=CC(=C1CC(C(=O)N(CC2=CC(=C(C=C2)OC)C(=O)O)C(C)C3=NC=C(N3)C4=CC=CC=C4)N)C)C(=O)N	0.6812412373755872	eDrug3D	logHL
CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O	2.113943352306837	eDrug3D	logHL
CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O	0.146128035678238	eDrug3D	logHL
CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O)C(=O)O	1.0606978403536116	eDrug3D	logHL
C(CSCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(O2)C(C9O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)O)O)C(=O)O	0.3010299956639812	eDrug3D	logHL
C(CSCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(O2)C(C9O)O)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	0.3010299956639812	eDrug3D	logHL
C1CN(CCN1CCN2C3=CC=CC=C3NC2=O)C4=CC=CC(=C4)C(F)(F)F	1.0413926851582251	eDrug3D	logHL
CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl	1.8573324964312685	eDrug3D	logHL
C1CC(CCC1CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl)NC(=O)N	2.526339277389844	eDrug3D	logHL
CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]	1.380211241711606	eDrug3D	logHL
CCCC1CC(=O)N(C1)C(CC)C(=O)N	0.9542425094393249	eDrug3D	logHL
C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O	1.6434526764861874	eDrug3D	logHL
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OCC2(CCC3(CCC(=O)N3)CN2)C4=CC=CC=C4	2.24551266781415	eDrug3D	logHL
CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C	1.7558748556724915	eDrug3D	logHL
CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCNCC3	2.3010299956639813	eDrug3D	logHL
CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OC3=CC=CC=C3	-0.2924298239020636	eDrug3D	logHL
CC(C)N(CCCCOCC(=O)NS(=O)(=O)C)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3	0.21748394421390627	eDrug3D	logHL
CC(C)N(CCCCOCC(=O)N)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3	0.9912260756924949	eDrug3D	logHL
CC1=CC2=C(C3C4C5C6=C(C(=C7C(=C6C(N4C(C(C2)N3C)O)COC(=O)C8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O	2.2430380486862944	eDrug3D	logHL
C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl	0.3222192947339193	eDrug3D	logHL
C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)O	0.6989700043360189	eDrug3D	logHL
CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC	1.6812412373755872	eDrug3D	logHL
CC(=O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C	0.3521825181113625	eDrug3D	logHL
CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC4=C(C=C3)N5C(OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC)C9=CC=CC=C9)NC(=O)OC	1.380211241711606	eDrug3D	logHL
CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCCC7CC7OC(=O)N1	1.4913616938342726	eDrug3D	logHL
CC(C(C1=CC=CC=C1)O)NC	0.7781512503836436	eDrug3D	logHL
CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CC(CN8C(=O)C(C9=CC=CC=C9)NC(=O)OC)COC	1.1760912590556813	eDrug3D	logHL
CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C	1.5185139398778875	eDrug3D	logHL
B(C(CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O	2.357934847000454	eDrug3D	logHL
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C	1.414973347970818	eDrug3D	logHL
CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2	1.2304489213782739	eDrug3D	logHL
CC(C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F	1.3617278360175928	eDrug3D	logHL
CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC	1.3222192947339193	eDrug3D	logHL
CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)O	1.505149978319906	eDrug3D	logHL
	2.6830470382388496	eDrug3D	logHL
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C	1.1643528557844371	eDrug3D	logHL
CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl	1.3617278360175928	eDrug3D	logHL
CC(C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CSSCC(C(=O)O)N)NC(=O)C	1.9242792860618816	eDrug3D	logHL
C1CC(CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N	1.5563025007672873	eDrug3D	logHL
C(CC(=O)N)C(C(=O)O)N	0.0	eDrug3D	logHL
C1C(CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F)O	0.568201724066995	eDrug3D	logHL
CC(C)(CNC1=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NC3=CC(=NC=C3)C(F)(F)F)O	2.1367205671564067	eDrug3D	logHL
CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC	1.3979400086720377	eDrug3D	logHL
CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)C(C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)CC(C(=O)O)N)N	0.6989700043360189	eDrug3D	logHL
CCOC(=O)C(CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)OC(C3=C(C=C(C=C3)Cl)N4C=CC(=N4)C)C(F)(F)F)N	-0.2218487496163564	eDrug3D	logHL
CC(C)(C1=NC(=NO1)C2=CC=CC=C2)NC(=O)C3=C(C4C56CCN(C(C5(C3)O)CC7=C6C(=C(C=C7)O)O4)CC8CC8)O	1.0413926851582251	eDrug3D	logHL
CN(C)C(=O)C1=CC2=CN=C(N=C2N1C3CCCC3)NC4=NC=C(C=C4)N5CCNCC5	1.505149978319906	eDrug3D	logHL
CC1=NN(C(=O)C1)C2=CC=CC=C2	0.7201593034059569	eDrug3D	logHL
CCC1C2CN(C1C(=O)NC3(CC3C(F)F)C(=O)NS(=O)(=O)C4(CC4)C)C(=O)C(NC(=O)OC5CC5CCCCC(C6=NC7=C(C=C(C=C7)OC)N=C6O2)(F)F)C(C)(C)C	1.5185139398778875	eDrug3D	logHL
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C(C(C)C)N)OC)OC	1.1760912590556813	eDrug3D	logHL
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OC	1.3424226808222062	eDrug3D	logHL
CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C(F)F)NC(=O)C3CC4CN3C(=O)C(NC(=O)OC5CCCC5OCC=CC(C6=NC7=CC=CC=C7N=C6O4)(F)F)C(C)(C)C	0.7781512503836436	eDrug3D	logHL
CC(C(C(=O)N1CCCC1C2=NC3=C(N2)C=C(C(=C3)F)C4CCC(N4C5=CC(=C(C(=C5)F)N6CCC(CC6)C7=CC=C(C=C7)F)F)C8=CC9=C(C=C8F)N=C(N9)C1CCCN1C(=O)C(C(C)OC)NC(=O)OC)NC(=O)OC)OC	1.1139433523068367	eDrug3D	logHL
	2.6830470382388496	eDrug3D	logHL
C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	0.11394335230683679	eDrug3D	logHL
CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)NC=O)N	0.6127838567197355	eDrug3D	logHL
CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3	1.0791812460476249	eDrug3D	logHL
CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F	1.2624510897304295	eDrug3D	logHL
CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl	1.0791812460476249	eDrug3D	logHL
CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl	1.0791812460476249	eDrug3D	logHL
CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)C	1.1760912590556813	eDrug3D	logHL
CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N	-1.7958800173440752	eDrug3D	logHL
CC1=NC=C(N1CC(C)O)[N+](=O)[O-]	1.2304489213782739	eDrug3D	logHL
CC1=NC=C(N1CC(C)O)[N+](=O)[O-]	1.2304489213782739	eDrug3D	logHL
C1=CC=C(C=C1)CNC(=O)CN2C=CN=C2[N+](=O)[O-]	1.1139433523068367	eDrug3D	logHL
B1(C(CCC(O1)CC(=O)O)NC(=O)CC2=CC=CS2)O	0.22530928172586284	eDrug3D	logHL
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C34C(C(C(C(O3)(CO4)CO)O)O)O)Cl	1.2201080880400552	eDrug3D	logHL
COC1=C(C=CC2=C3NCCN3C(=NC(=O)C4=CN=C(N=C4)N)N=C21)OCCCN5CCOCC5	1.5921767573958667	eDrug3D	logHL
COC1=C(C=C(C=C1)C(F)(F)F)N2C(C3=C(C(=CC=C3)F)N=C2N4CCN(CC4)C5=CC(=CC=C5)OC)CC(=O)O	1.0791812460476249	eDrug3D	logHL
CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC	0.11394335230683679	eDrug3D	logHL
C1CCC(CC1)N2CCN(CC2)C3=C(N=C(S3)NC(=O)C4=CC(=C(N=C4)N5CCC(CC5)C(=O)O)Cl)C6=CC(=CS6)Cl	1.2787536009528289	eDrug3D	logHL
C1CC2CC1N3C(O2)CN4C=C(C(=O)C(=C4C3=O)O)C(=O)NCC5=C(C=C(C=C5F)F)F	1.2380461031287955	eDrug3D	logHL
CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5	-0.045757490560675115	eDrug3D	logHL
CC(C)(CO)C1=CC2=CC(=C(C=C2N1CC(CO)O)F)NC(=O)C3(CC3)C4=CC5=C(C=C4)OC(O5)(F)F	1.1760912590556813	eDrug3D	logHL
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC[N+](CC4)(C)COP(=O)(O)[O-]	-0.017728766960431602	eDrug3D	logHL
CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F	1.8573324964312685	eDrug3D	logHL
CC(C)(C)C(C=CC1=CC2=C(C=C1)OCO2)O	0.9395192526186185	eDrug3D	logHL
CC(C)(C)C(C=CC1=CC2=C(C=C1)OCO2)O	0.9395192526186185	eDrug3D	logHL
C1=CN=CC(=C1N)N	0.33243845991560533	eDrug3D	logHL
C1C(C(C(C(N1)CO)O)O)O	0.6020599913279624	eDrug3D	logHL
C1C2C1C3C=CC2C4C3C(=O)N(C4=O)NC(=O)C5=CC=C(C=C5)C(F)(F)F	1.3010299956639813	eDrug3D	logHL
CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl	0.9030899869919435	eDrug3D	logHL
CS(=O)C1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl	1.146128035678238	eDrug3D	logHL
CS(=O)(=O)C1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl	1.0413926851582251	eDrug3D	logHL
CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)CN(C)OC	1.3324384599156054	eDrug3D	logHL
CC(=O)C1(C(=C)CC2C1(CCC3C2CCC4=CC(=O)CCC34)C)OC(=O)C	0.6532125137753437	eDrug3D	logHL
CC(C)(C)CNCC1=CC(=C2CC3CC4C(C(=O)C(=C(C4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C	1.2253092817258628	eDrug3D	logHL
CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O	1.4771212547196624	eDrug3D	logHL
COCCCN1CCC(CC1)NC(=O)C2=CC(=C(C3=C2OCC3)N)Cl	1.380211241711606	eDrug3D	logHL
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CNCCO)N)N)NC(=O)C(CCN)O)O	0.5440680443502757	eDrug3D	logHL
CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O	1.7671558660821804	eDrug3D	logHL
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)CC(C3=CC=CC=C3)NCCCC(=O)O)C4=C(C(=CC=C4)OC)F	0.6989700043360189	eDrug3D	logHL
CC(C)N1C=C(C(=N1)C2=C(C(=CC(=C2)Cl)NS(=O)(=O)C)F)C3=NC(=NC=C3)NCC(C)NC(=O)OC	0.5440680443502757	eDrug3D	logHL
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)NOCCO	0.5440680443502757	eDrug3D	logHL
CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)OC3=CC=CC(=C3)C(F)(F)F)OC	2.597695185925512	eDrug3D	logHL
CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)OC3=CC=CC(=C3)C(F)(F)F)OC	2.597695185925512	eDrug3D	logHL
CN(CCN1CCC(CC1)OC(=O)NC2=CC=CC=C2C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)CN5CCC(CC5)C(=O)N	1.662757831681574	eDrug3D	logHL
CN(CCN1CCC(CC1)OC(=O)NC2=CC=CC=C2C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)CN5CCC(CC5)C(=O)O	1.662757831681574	eDrug3D	logHL
CN1CCC(CC1C2=NC3=CC=CC=C3N2)NC(=O)NC4=CC=C(C=C4)C#N	1.2405492482825997	eDrug3D	logHL
CN1C(=NNC1=O)CN2C=CC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F	1.1760912590556813	eDrug3D	logHL
C1COCC2N1C(=O)C3=C(C(=O)C=CN3N2C4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F)O	1.8981764834976764	eDrug3D	logHL
C1CC(N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CCC(C4)O)C5=C(C=CC(=C5)F)F	0.4623979978989561	eDrug3D	logHL
CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	2.8943160626844384	eDrug3D	logHL
CC1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C	1.380211241711606	eDrug3D	logHL
CCCCCCOC(C)C1=CC=CC(=C1OC)C2=CSC(=N2)NC(=O)C3=CC(=C(C(=C3)Cl)C=C(C)C(=O)O)Cl	1.4313637641589874	eDrug3D	logHL
CN(C)C1C2CC3CC4=C(C=C(C(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCCC5)F	1.3010299956639813	eDrug3D	logHL
CC(C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5	0.6720978579357175	eDrug3D	logHL
C1CC(=O)N(C1C(=O)N(C2=CC(=CN=C2)F)C(C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N	1.968482948553935	eDrug3D	logHL
C1=CC=C(C=C1)CC(COC(=O)N)N	0.8512583487190752	eDrug3D	logHL
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=CCN4CCCCC4	1.845098040014257	eDrug3D	logHL
CCC1=C(N=C(C(=N1)C(=O)N)NC2=CC(=C(C=C2)N3CCC(CC3)N4CCN(CC4)C)OC)NC5CCOCC5	2.0530784434834195	eDrug3D	logHL
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	0.9542425094393249	eDrug3D	logHL
CN1C(=NC=N1)C2C(NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F	1.954242509439325	eDrug3D	logHL
C1=CC2=C(C=C1C(=O)O)OC(=N2)C3=CC(=CC(=C3)Cl)Cl	1.6901960800285136	eDrug3D	logHL
CC(C)NCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)OC	1.7708520116421442	eDrug3D	logHL
CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F	0.9294189257142927	eDrug3D	logHL
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)C=CC3=CC(=C(C=C3)OC)OC)C	1.919078092376074	eDrug3D	logHL
CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)[O-]	0.3979400086720376	eDrug3D	logHL
CN1CCN2C3CCN(CC3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F	1.255272505103306	eDrug3D	logHL
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC	0.6532125137753437	eDrug3D	logHL
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC	0.6532125137753437	eDrug3D	logHL
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)C#N	1.3222192947339193	eDrug3D	logHL
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(=O)C4=CC=C3)C#N	2.4216039268698313	eDrug3D	logHL
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)C#N	2.4216039268698313	eDrug3D	logHL
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)O)C#N	2.4216039268698313	eDrug3D	logHL
CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)O)NC(=O)C	0.43136376415898736	eDrug3D	logHL
CCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)NC(CCCCN)C(=O)N5CCCC5C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)NC(=O)C	1.1760912590556813	eDrug3D	logHL
C1CCN(CC1)CCCOCCCC2=CC=C(C=C2)Cl	1.3010299956639813	eDrug3D	logHL
CN1CCC(CC1)C(=O)C2=NC(=CC=C2)NC(=O)C3=C(C=C(C=C3F)F)F	0.7558748556724915	eDrug3D	logHL
CC(C)(C)C1=C(C=CC(=C1)C2=C(C=CC(=C2)C3=CC=C(C=C3)C(=O)O)OCCO)N4CCCC4	0.7403626894942439	eDrug3D	logHL
CC(C)(CCCCCC(CCCCCC(C)(C)C(=O)O)O)C(=O)O	1.3222192947339193	eDrug3D	logHL
CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC4CCC(CC4O)N)C	0.9030899869919435	eDrug3D	logHL
CCC1CN(CC1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F	1.0413926851582251	eDrug3D	logHL
CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC=C(C=C4)CN5CCOCC5	0.4913616938342727	eDrug3D	logHL
CC1C(CC(C(=O)N1CC(F)(F)F)NC(=O)C2=CC3=C(CC4(C3)C5=C(NC4=O)N=CC=C5)N=C2)C6=CC=CC=C6	0.7781512503836436	eDrug3D	logHL
C1=CC(=NC=C1CC2=CNC3=C2C=C(C=N3)Cl)NCC4=CN=C(C=C4)C(F)(F)F	1.424881636631067	eDrug3D	logHL
CC1=NC(=NC=C1OCC2(CC2C(=O)NC3=NC=C(C=C3)F)C4=CC(=CC=C4)F)C	1.2787536009528289	eDrug3D	logHL
CC(CN1C=CC(=N1)C2=CC(=C(C=C2)C#N)Cl)NC(=O)C3=NNC(=C3)C(C)O	1.3010299956639813	eDrug3D	logHL
CC(CN1C=CC(=N1)C2=CC(=C(C=C2)C#N)Cl)NC(=O)C3=NNC(=C3)C(C)O	1.3010299956639813	eDrug3D	logHL
CC(CN1C=CC(=N1)C2=CC(=C(C=C2)C#N)Cl)NC(=O)C3=CC(=NN3)C(=O)C	1.3010299956639813	eDrug3D	logHL
CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	1.3010299956639813	eDrug3D	logHL
CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	1.3010299956639813	eDrug3D	logHL
CC1CC(N(C1)C2=C(C=CC(=N2)N3C=CC(=N3)OCC(C)(C)C(F)(F)F)C(=O)NS(=O)(=O)C4=CN(N=C4C)C)(C)C	1.4742162640762553	eDrug3D	logHL
CC1=CN=C2N1C3=C(C=C(C=C3)Br)C(=NC2CCC(=O)OC)C4=CC=CC=N4	-0.12493873660829995	eDrug3D	logHL
C1=CN=C(C=N1)NNC(=O)C=CN2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F	0.8450980400142568	eDrug3D	logHL
CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4	2.0569048513364727	eDrug3D	logHL
CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]	0.17609125905568124	eDrug3D	logHL
C1CN(C(=O)NC1O)C2C(C(C(O2)CO)O)(F)F	0.8260748027008264	eDrug3D	logHL
CC(C1=CC=C(C=C1)F)(C2=CN=C(N=C2)N3CCN(CC3)C4=NC=NN5C4=CC(=C5)C6=CN(N=C6)C)N	1.6483600109809315	eDrug3D	logHL
CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6	1.3010299956639813	eDrug3D	logHL
C1COCCC1NC2=C(C=CC(=C2)N3CCNCC3)C(=O)NC4=NNC5=C4C=C(C=C5)CC6=CC(=CC(=C6)F)F	1.6020599913279623	eDrug3D	logHL
C1CC(C2=C(C=CC=N2)C(C1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6	1.0413926851582251	eDrug3D	logHL
C1CC2=CN=CN2C1C3=C(C=C(C=C3)C#N)F	0.6020599913279624	eDrug3D	logHL
C1CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)NC3CCNCC3	0.07918124604762482	eDrug3D	logHL
C1=CC=C(C(=C1)C(CN2N=CN=N2)OC(=O)N)Cl	1.7403626894942439	eDrug3D	logHL
C1C(COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F	1.2405492482825997	eDrug3D	logHL
CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC	1.0413926851582251	eDrug3D	logHL
CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	-0.5228787452803376	eDrug3D	logHL
CC(C)N1C(=CC=N1)C2=C(C=CC=N2)COC3=CC=CC(=C3C=O)O	1.550228353055094	eDrug3D	logHL
C=CC(=O)N1CCC(CC1)C2CCNC3=C(C(=NN23)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)N	0.47712125471966244	eDrug3D	logHL
CC(C)(COC1=CN2C(=C(C=N2)C#N)C(=C1)C3=CN=C(C=C3)N4CC5CC(C4)N5CC6=CN=C(C=C6)OC)O	1.505149978319906	eDrug3D	logHL
CC1=C(C=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)NC4=NC(CO4)(C)C)OC5=CC6=NC=NN6C=C5	0.9294189257142927	eDrug3D	logHL
CNC(=O)C1=C(C=C(C=C1)C2=NN3C(=CN=C3N=C2)CC4=CC5=C(C=C4)N=CC=C5)F	0.8129133566428556	eDrug3D	logHL
CC1=CC2=C(C3C4C5C6=C(C(=C7C(=C6C(N4C(C(C2)N3C)O)COC(=O)C8(CS5)C9=C(CCN8)C2=C(N9)C=CC(=C2)OC)OCO7)C)OC(=O)C)C(=C1OC)O	1.7075701760979363	eDrug3D	logHL
CCN1C2=C3C=C(NC3=NC=C2CN(C1=O)C4=C(C(=CC(=C4F)OC)OC)F)CN5CCOCC5	1.187520720836463	eDrug3D	logHL
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO	0.7923916894982539	eDrug3D	logHL
CCN1C2=CC(=NC=C2C=C(C1=O)C3=CC(=C(C=C3Br)F)NC(=O)NC4=CC=CC=C4)NC	1.1702617153949575	eDrug3D	logHL
CCN1C2=CC(=NC=C2C=C(C1=O)C3=CC(=C(C=C3Br)F)NC(=O)NC4=CC=CC=C4)NC	1.250420002308894	eDrug3D	logHL
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O	1.255272505103306	eDrug3D	logHL
CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O	2.1436392352745433	eDrug3D	logHL
COC1=C(SC=C1)CNCCC2(CCOC3(C2)CCCC3)C4=CC=CC=N4	0.33243845991560533	eDrug3D	logHL
CCOC1=CC=CC=C1OCC2CNCCO2	0.8463371121298052	eDrug3D	logHL
CCOC1=CC=CC=C1OCC2CNCCO2	0.8463371121298052	eDrug3D	logHL
CC1COC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O	1.6127838567197355	eDrug3D	logHL
CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)Cl	2.0453229787866576	eDrug3D	logHL
COC(=O)C(C1CCCCN1C(=O)OC[N+]2=CC=CC(=C2)C(=O)NC(CO)C(=O)[O-])C3=CC=CC=C3	0.7558748556724915	eDrug3D	logHL
C1CC(NC1CC2=CC=C(C=C2)NC(=O)C3CCC4=NC=CC(=O)N34)C(C5=CC=CC=C5)O	1.4885507165004443	eDrug3D	logHL
CC(C)OC1=C(C=C(C=C1)C2=NN(C3=NC=NC(=C23)N)C(C)C4=C(C(=O)C5=C(O4)C=CC(=C5)F)C6=CC(=CC=C6)F)F	1.9590413923210936	eDrug3D	logHL
C1CC1CN2CCC34CC(=O)CCC3(C2CC5=C4C(=C(C=C5)C(=O)N)O)O	0.9542425094393249	eDrug3D	logHL
CC1CS(=O)(=O)CCN1N=CC2=CC=C(O2)[N+](=O)[O-]	0.47712125471966244	eDrug3D	logHL
CC1CS(=O)(=O)CCN1N=CC2=CC=C(O2)[N+](=O)[O-]	0.47712125471966244	eDrug3D	logHL
CCCN=C1N(C(=O)C(=CC2=CC(=C(C=C2)OCC(CO)O)Cl)S1)C3=CC=CC=C3C	1.5185139398778875	eDrug3D	logHL
CC1=CC(=NN2C1=NC(=C2)C)C3=CC(=O)N4C=C(C=CC4=N3)N5CCNC6(C5)CC6	1.6989700043360187	eDrug3D	logHL
CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC=C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	1.4771212547196624	eDrug3D	logHL
CC1=CC(=NN1)NC2=NC(=NC(=C2)C)C3CCC(CC3)(C(=O)NC(C)C4=CN=C(C=C4)N5C=C(C=N5)F)OC	1.167317334748176	eDrug3D	logHL
CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CN=CN5	1.0413926851582251	eDrug3D	logHL
C1CN(CCC1CC(=O)N2CCC(CC2)C3C4=C(CCC5=C3N=CC(=C5)Br)C=C(C=C4Br)Cl)C(=O)N	0.6989700043360189	eDrug3D	logHL
C1C2C(C(C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)(O)O)OP(=O)(O1)O	0.16136800223497488	eDrug3D	logHL
C1CC1CNC(C2=CC(=C(C=C2)F)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CN)C(F)(F)F)C5=CC=CC(=C5)C#N	1.968482948553935	eDrug3D	logHL
CN1CCC(CC1)COC2=CN=C(N=C2)C3=CC=CC(=C3)CN4C(=O)C=CC(=N4)C5=CC=CC(=C5)C#N	1.505149978319906	eDrug3D	logHL
CC12CCC3C(C1C(C(C2O)O)O)CCC4=C3C=CC(=C4)O	1.4313637641589874	eDrug3D	logHL
CN1CCN(CC1)C2=CN=C(C=C2)NC3=NC=C4C=C5C(=O)NCC6(N5C4=N3)CCCCC6	1.146128035678238	eDrug3D	logHL
COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=C(C=N3)F)CC4=CC=CC=C4F)N	1.4771212547196624	eDrug3D	logHL
CCOC(=O)C(CC1=CC=C(C=C1)F)NC(=O)C(CC2=CC=C(C=C2)N(CCCl)CCCl)N	-1.4559319556497243	eDrug3D	logHL
CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CN1C=CC(=NC1=O)N)CO)O	1.2855573090077739	eDrug3D	logHL
CN(C)CC1=C(SC2=C1C(=O)N(C(=O)N2CC3=C(C=CC=C3F)F)C4=NN=C(C=C4)OC)C5=CC=C(C=C5)NC(=O)NOC	1.783903579272735	eDrug3D	logHL
CCN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl	1.5250448070368452	eDrug3D	logHL
CC1CN(CCN1C2=NC(=O)N(C3=NC(=C(C=C32)F)C4=C(C=CC=C4F)O)C5=C(C=CN=C5C(C)C)C)C(=O)C=C	0.6989700043360189	eDrug3D	logHL
CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4	0.0	eDrug3D	logHL
C1=C2C(=NC=NN2C(=C1)C3(C(C(C(O3)CO)O)O)C#N)N	1.4313637641589874	eDrug3D	logHL
CC(C)C(C)C1(CCC2(C3CCC4C5(COCC4(C3=CCC2(C1C(=O)O)C)CC(C5OCC(C)(C(C)(C)C)N)N6C(=NC=N6)C7=CC=NC=C7)C)C)C	1.3010299956639813	eDrug3D	logHL
C1CCN(C1)CCOC2=C3COCC=CCOCC4=CC(=CC=C4)C5=NC(=NC=C5)NC(=C3)C=C2	1.4424797690644486	eDrug3D	logHL
CCCS(=O)(=O)NC1CC(C1)N(C)C2=NC=NC3=C2C=CN3	0.6020599913279624	eDrug3D	logHL
CC(CS(=O)(=O)NC1CC(C1)N(C)C2=NC=NC3=C2C=CN3)O	0.6020599913279624	eDrug3D	logHL
CC(CS(=O)(=O)NC1CC(C1)N(C)C2=NC=NC3=C2C=CN3)O	0.6020599913279624	eDrug3D	logHL
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl	0.5740312677277188	eDrug3D	logHL
CN1C(=CN=C1COC2=CC=C(C=C2)SC)[N+](=O)[O-]	1.1760912590556813	eDrug3D	logHL
CN1C(=CN=C1COC2=CC=C(C=C2)S(=O)C)[N+](=O)[O-]	1.2041199826559248	eDrug3D	logHL
CN1C(=CN=C1COC2=CC=C(C=C2)SC)[N+](=O)[O-]	1.3617278360175928	eDrug3D	logHL
CC1=C(C(=CC=C1)F)C(=O)N2CCCC(C2C3=CC=C(C=C3)NC4CCCC4)C(=O)NC5=CC(=C(C=C5)C)C(F)(F)F	1.9894498176666917	eDrug3D	logHL
CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC	0.2041199826559248	eDrug3D	logHL
CC(C)NC(=O)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)NC4=CC5=C(C=C4)NN=C5	1.2787536009528289	eDrug3D	logHL
CC(C)CC(C(=O)NC(CCCCN)C(=O)N1CCC(CC1)(C(=O)O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)N	1.4313637641589874	eDrug3D	logHL
CC1=C(C=CC2=C1N=C(N2)C3(CCCN3C(=O)C4=C(C=CC(=C4)OC)N5N=CC=N5)C)Cl	0.9030899869919435	eDrug3D	logHL
CC(C)N1C(=O)C=C(NC1=O)NC(C)C2=CC=CC=C2	2.255272505103306	eDrug3D	logHL
CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CN=CC=C3	0.8512583487190752	eDrug3D	logHL
CC1C(CC(C(=O)N1CC(F)(F)F)NC(=O)C2=CC3=C(CC4(C3)C5=C(NC4=O)N=CC=C5)N=C2)C6=C(C=CC(=C6F)F)F	1.0413926851582251	eDrug3D	logHL
CC(C)OC(=O)C1=CN=C(N=C1C2=CN(C3=CC=CC=C32)C)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC	1.255272505103306	eDrug3D	logHL
CC(C)OC(=O)C1=CN=C(N=C1C2=CN(C3=CC=CC=C32)C)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC	1.380211241711606	eDrug3D	logHL
CC(C)OC(=O)C1=CN=C(N=C1C2=CN(C3=CC=CC=C32)C)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC	1.255272505103306	eDrug3D	logHL
CCOC1=NC=C(C2=C1C(C(=C(N2)C)C(=O)N)C3=C(C=C(C=C3)C#N)OC)C	0.3979400086720376	eDrug3D	logHL
C1CN(CC1O)C2=C(C=C(C=N2)C(=O)NC3=CC=C(C=C3)OC(F)(F)Cl)C4=CC=NN4	0.9542425094393249	eDrug3D	logHL
CS(=O)(=O)C1=C2C(C(C(C2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)F)F)O	1.146128035678238	eDrug3D	logHL
CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)N1)OCC(=O)NC(C3=CC=C(C=C3)O)C(=O)NC(CC)C(=O)O)SC)C4=CC=CC=C4)CCCC	0.36172783601759284	eDrug3D	logHL
CC(C)NC1=NC2=CC(=C(C=C2N1C3C(C(C(O3)CO)O)O)Cl)Cl	0.6334684555795865	eDrug3D	logHL
C1=CC(=CC=C1C2=CN=C(C=C2)C(C(CN3C=NN=N3)(C4=C(C=C(C=C4)F)F)O)(F)F)OCC(F)(F)F	3.5200903281128424	eDrug3D	logHL
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)(C)O)C)C	1.5314789170422551	eDrug3D	logHL
C1CC1CN2CCN(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=CC5=C4N=CC=C5	0.6020599913279624	eDrug3D	logHL
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(CCCCN)C(=O)NCC(=O)N	-0.045757490560675115	eDrug3D	logHL
C1CC1OCCOC2=CC=C(C=C2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)Cl	1.0791812460476249	eDrug3D	logHL
COC1=CC(=CC(=C1)C#CC2=NN(C3=NC=NC(=C23)N)C4CCN(C4)C(=O)C=C)OC	0.4623979978989561	eDrug3D	logHL
CNC(=O)C1=NN=C(C=C1NC2=CC=CC(=C2OC)C3=NN(C=N3)C)NC(=O)C4CC4	1.0	eDrug3D	logHL
CC(C1=CC2=C(C=CC(=C2)Cl)NC1=O)NC3=CC=C(N(C3=O)C)C#N	1.8260748027008264	eDrug3D	logHL
CC1CCC(CN1C(=O)C=C)NC2=NC=NC3=C2C=CN3	0.25527250510330607	eDrug3D	logHL
CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2	2.225309281725863	eDrug3D	logHL
CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)C(=NN3CC(F)(F)F)NS(=O)(=O)C)C(CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C(C7CC7C6(F)F)C(=N5)C(F)(F)F)S(=O)(=O)C	2.4216039268698313	eDrug3D	logHL
CC(C(F)(F)F)N1C(=C(C(=N1)C2=CC=C(C=C2)CNC(=O)C3=C(C=CC(=C3)F)OC)C(=O)N)N	1.2787536009528289	eDrug3D	logHL
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)SC)O)O)O)Cl	1.4471580313422192	eDrug3D	logHL
CN1CCCC1COC2=NC3=C(CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)C(=N2)N6CCN(C(C6)CC#N)C(=O)C(=C)F	1.3617278360175928	eDrug3D	logHL
CC1=CC(=CC2=C1NN=C2)CC(C(=O)N3CCN(CC3)C4CCN(CC4)C)NC(=O)N5CCC(CC5)C6=CC7=CC=CC=C7NC6=O	0.8162412999917831	eDrug3D	logHL
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC(=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC5=NOC(=C5C)C)COCC	0.9822712330395684	eDrug3D	logHL
CC1C2=NN=C(N2CCN1C(=O)C3=CC=C(C=C3)F)C4=NC(=NS4)C	0.9822712330395684	eDrug3D	logHL
CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)NC(=O)C(C)(F)F)C	1.7558748556724915	eDrug3D	logHL
C1CCC(CC1)N2C(=O)C(C(=O)N(C2=O)C3CCCCC3)C(=O)NCC(=O)O	0.3979400086720376	eDrug3D	logHL
CC1=CC2CN(C1C(=O)N)C(=O)N2OS(=O)(=O)O	0.4014005407815441	eDrug3D	logHL
CC1(CCCN1C(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O	0.17609125905568124	eDrug3D	logHL
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C#N)C	0.7817553746524689	eDrug3D	logHL
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC=C(C=C7)O)O)O)C(C)O)C)O)OCC[N+](C)(C)C)O	2.1818435879447726	eDrug3D	logHL
CCNCCC1=CC=C(C=C1)CN(CC)C2=C(C=CC(=C2)OC)C3CCC4=C(C3)C=CC(=C4)O	1.6020599913279623	eDrug3D	logHL
CCC(=O)N1CCC(C1)NC2=NC=NC3=C2CN(CC3)C4=CC(=C(N=C4)OC)C(F)(F)F	1.0	eDrug3D	logHL
CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C)C)OC)(NC(=O)O2)O	1.8273692730538253	eDrug3D	logHL
CC1(CC(=O)N(C(=O)C1)CCCCN2CCN(CC2)C3=NC=CC=N3)C	0.6989700043360189	eDrug3D	logHL
C1=CC(=CC(=C1)Cl)C2=CC(=C(N=C2)C(=O)NCC(=O)O)O	0.9637878273455552	eDrug3D	logHL
CC1CC2C3CCC4=CC(=O)C=CC4(C3=CCC2(C1(C(=O)CO)O)C)C	0.3010299956639812	eDrug3D	logHL
CC1(CCC(C2=C1C=C(C(=C2)C=CC3=CC=C(C=C3)C(=O)O)CN4C=CC=N4)(C)C)C	0.9395192526186185	eDrug3D	logHL
CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)[O-])CN3C=C[N+](=N3)C	0.414973347970818	eDrug3D	logHL
C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N	0.7781512503836436	eDrug3D	logHL
C1COCC(=O)N1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N	0.7781512503836436	eDrug3D	logHL
C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CCC5CC(=O)O)C(F)(F)F	1.4771212547196624	eDrug3D	logHL
CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)C3=CN4C5=C(C=C(C=C5)OCCN6CCOCC6)SC4=N3	1.9084850188786497	eDrug3D	logHL
CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)C3=CN4C5=C(C=C(C=C5)OCCN6CCOCC6)SC4=N3	2.1335389083702174	eDrug3D	logHL
CC1(CCC2C(C1)CCC3C2CCC4(C3CCC4C(=O)CN5C=C(C=N5)C#N)C)O	1.3453737305590883	eDrug3D	logHL
CC1=C(C2=C(O1)C=C(C=C2)OC3=NC=NC4=CC(=C(C=C43)OC)OC)C(=O)NC	1.6232492903979006	eDrug3D	logHL
CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F	2.4216039268698313	eDrug3D	logHL
CCCC(C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C)NC2CCC3=C(C2)C(=CC(=C3)F)F	1.3617278360175928	eDrug3D	logHL
CC(C1=NC=C(S1)C(=O)NC2=NC=C(C(=C2)C(F)(F)F)Cl)NC(=O)C3=C(C(=NC=N3)N)Cl	1.7481880270062005	eDrug3D	logHL
CC(C)C1=CC(=NNC1=O)OC2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C(=N3)C#N)Cl	0.6532125137753437	eDrug3D	logHL
CCN(CC)CC1=CC2=C(C=C1)C=C(C=C2)COC(=O)NC3=CC=C(C=C3)C(=O)NO	0.7781512503836436	eDrug3D	logHL
CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4CC(CC4C(=O)NC5=NC(=CC=C5)Br)F	0.8976270912904415	eDrug3D	logHL
C1CN(CCC1(C(=O)NC(CCO)C2=CC=C(C=C2)Cl)N)C3=NC=NC4=C3C=CN4	0.919078092376074	eDrug3D	logHL
CC1CNC(=O)C2=C3N=C(C=CN3N=C2)NC(C4=C(O1)C=CC(=C4)F)C	1.7041505168397992	eDrug3D	logHL
C1CNCC1N2CCC(=CC3=C(N4C(C(C4=O)NC(=O)C(=NO)C5=NSC(=N5)N)SC3)C(=O)O)C2=O	0.5185139398778874	eDrug3D	logHL
CCOC1CCN(C(C1)C2=CC=C(C=C2)C(=O)O)CC3=C(C=C(C4=C3C=CN4)C)OC	1.3979400086720377	eDrug3D	logHL
C1CC(C2=C(C1)C=CC=N2)N(CCCCN)CC3=NC4=CC=CC=C4N3	1.9138138523837167	eDrug3D	logHL
CC1=CC(=CC(=C1OC(C)(C)C(=O)O)C)C=CC(=O)C2=CC=C(C=C2)SC	1.8463371121298053	eDrug3D	logHL
CCN(CC)C(=O)C1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C)OC)OC	0.11394335230683679	eDrug3D	logHL
CC1=CC(=CC(=C1OC(C)(C)C(=O)O)C)C=CC(=O)C2=CC=C(C=C2)SC	1.187520720836463	eDrug3D	logHL
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)CO	0.0	Obach	logHL
COC1=C(C=C2CN(CCC2=C1)C3=NC4=CC(=C(C=C4C(=C3)N)OC)OC)OC	0.7708520116421442	Obach	logHL
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO	0.43136376415898736	Obach	logHL
CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C	0.5440680443502757	Obach	logHL
CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C	0.8061799739838872	Obach	logHL
CC(=O)NC1=CC=C(C=C1)O	0.3979400086720376	Obach	logHL
CC(=O)NC1=NN=C(S1)S(=O)(=O)N	1.1139433523068367	Obach	logHL
CC(=O)NC(CS)C(=O)O	0.7403626894942439	Obach	logHL
CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C	1.255272505103306	Obach	logHL
CC(=O)OC1=CC=CC=C1C(=O)O	-0.585026652029182	Obach	logHL
C1C(ON=C1Cl)C(C(=O)O)N	0.9956351945975499	Obach	logHL
C1=NC2=C(N1COCCO)N=C(NC2=O)N	0.3979400086720376	Obach	logHL
C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)O)N	0.2041199826559248	Obach	logHL
CN(C)CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4	0.3222192947339193	Obach	logHL
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O	0.38021124171160603	Obach	logHL
C=CC[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)CC=C)C1=CC=CC=C16	0.5563025007672873	Obach	logHL
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC	0.2041199826559248	Obach	logHL
CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC	0.6812412373755872	Obach	logHL
COC1=CC2=C(C=C1C(=O)NCC3CCCN3CC=C)NN=N2	0.4471580313422192	Obach	logHL
C1=NNC2=C1C(=O)NC=N2	-0.09691001300805639	Obach	logHL
CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3	0.5314789170422551	Obach	logHL
CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C	0.2041199826559248	Obach	logHL
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4	1.0791812460476249	Obach	logHL
CC(C)NCC(COC1=CC=CC=C1CC=C)O	0.3979400086720376	Obach	logHL
C1C2CC3CC1CC(C2)(C3)N	1.2041199826559248	Obach	logHL
CC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)O)C	0.04139268515822508	Obach	logHL
C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N	0.38021124171160603	Obach	logHL
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5N=C4C3=C2)N)O	0.8450980400142568	Obach	logHL
C(CCC(=O)O)CCN	0.6901960800285137	Obach	logHL
C1=CC(=C(C=C1N)C(=O)O)O	-0.21467016498923297	Obach	logHL
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I	2.9138138523837167	Obach	logHL
CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	1.2304489213782739	Obach	logHL
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	1.5314789170422551	Obach	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C	0.04139268515822508	Obach	logHL
CC(CC1=CC=CC=C1)N	0.8633228601204559	Obach	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C	0.146128035678238	Obach	logHL
C1=CN=CC=C1C2=CNC(=O)C(=C2)N	0.3010299956639812	Obach	logHL
COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42	0.6720978579357175	Obach	logHL
CC1=C2C(=CC=C1)C(=C3C=CC=C(C3=N2)C(=O)NC)NC4=C(C=C(C=C4)NS(=O)(=O)C)OC	0.38021124171160603	Obach	logHL
CCC1=CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	1.255272505103306	Obach	logHL
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC=C(C=C7)O)O)O)C(C)O)C)O)O)O	1.6020599913279623	Obach	logHL
CC1=CC(=O)N(N1C)C2=CC=CC=C2	1.0791812460476249	Obach	logHL
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F	1.1139433523068367	Obach	logHL
CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C	-0.3979400086720376	Obach	logHL
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl	1.8750612633917	Obach	logHL
CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	-0.6575773191777937	Obach	logHL
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O	0.785329835010767	Obach	logHL
CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2	0.7160033436347992	Obach	logHL
C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O	1.7993405494535817	Obach	logHL
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C	-0.5086383061657274	Obach	logHL
CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3	0.6127838567197355	Obach	logHL
C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N	-0.44369749923271273	Obach	logHL
CCCC1C(=O)N2C3=C(C=CC(=C3)C)N=C(N2C1=O)N(C)C	1.2304489213782739	Obach	logHL
CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl	1.3424226808222062	Obach	logHL
CN1CCN(CC1)CCCCN2C(=O)CN(C2=O)N=CC3=CC=C(O3)C4=CC=C(C=C4)Cl	1.8976270912904414	Obach	logHL
CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	1.8388490907372552	Obach	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C	0.07918124604762482	Obach	logHL
CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N	0.17609125905568124	Obach	logHL
CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O	0.414973347970818	Obach	logHL
CC(C)(C)C(C(=O)N1CCN(CC1)CC2=CC3=C(C=C2)OCO3)NC(=O)C(CC4CCCC4)CN(C=O)O	0.9731278535996987	Obach	logHL
CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC	-0.3010299956639812	Obach	logHL
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F	0.7634279935629372	Obach	logHL
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C	0.7481880270062004	Obach	logHL
C1=CC=C(C=C1)C(=O)NCCC(=O)O	-0.22914798835785583	Obach	logHL
CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O	1.2304489213782739	Obach	logHL
CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O	0.2787536009528289	Obach	logHL
CC1C2C(C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)[O-])C(C)O	0.04139268515822508	Obach	logHL
CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O	0.505149978319906	Obach	logHL
C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O	1.380211241711606	Obach	logHL
CCN1CC2CN(CC(C1)C2OC(=O)C3=CC=C(C=C3)Cl)C	0.9344984512435677	Obach	logHL
CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O	1.0	Obach	logHL
C1C(N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5	0.2041199826559248	Obach	logHL
B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O	1.255272505103306	Obach	logHL
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC	0.6127838567197355	Obach	logHL
C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3	1.3222192947339193	Obach	logHL
C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O	0.414973347970818	Obach	logHL
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Br	0.4623979978989561	Obach	logHL
CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4Cl	0.6812412373755872	Obach	logHL
CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	0.4471580313422192	Obach	logHL
COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC	0.5185139398778874	Obach	logHL
CCC1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O	0.36172783601759284	Obach	logHL
CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2	0.07918124604762482	Obach	logHL
CCCC(=O)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC	0.3010299956639812	Obach	logHL
CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	0.4913616938342727	Obach	logHL
CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O	0.505149978319906	Obach	logHL
CS(=O)(=O)OCCCCOS(=O)(=O)C	0.5314789170422551	Obach	logHL
C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O	0.6812412373755872	Obach	logHL
CN1C=NC2=C1C(=O)N(C(=O)N2C)C	0.6901960800285137	Obach	logHL
CC(CS)C(=O)N1CCCC1C(=O)O	0.3010299956639812	Obach	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C	0.04139268515822508	Obach	logHL
C1CC(C1)(C(=O)O)C(=O)O.[NH2-].[NH2-].[Pt+2]	0.3010299956639812	Obach	logHL
C(CCl)NC(=O)N(CCCl)N=O	-0.431798275933005	Obach	logHL
C1=C(N=C(S1)N)C(=NOCC(=O)O)C(=O)NC2C(N(C2=O)S(=O)(=O)O)COC(=O)N	0.2041199826559248	Obach	logHL
COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O	0.38021124171160603	Obach	logHL
CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O	1.4313637641589874	Obach	logHL
CN(C)N=NC1=CC=C(C=C1)C(=O)O	0.3979400086720376	Obach	logHL
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O	0.04139268515822508	Obach	logHL
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)O)SC2)C(=O)O	-0.12493873660829995	Obach	logHL
C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)CSC4=NNN=C4	0.07918124604762482	Obach	logHL
CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O	0.2304489213782739	Obach	logHL
CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)O)SC2)C(=O)O	0.0	Obach	logHL
C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]	0.2787536009528289	Obach	logHL
CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	0.3222192947339193	Obach	logHL
C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O	0.505149978319906	Obach	logHL
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O	0.17609125905568124	Obach	logHL
CC1=C(SC(=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O	0.6232492903979004	Obach	logHL
CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O	0.25527250510330607	Obach	logHL
C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3CN)C(=O)O)CSC4=NN=NN4CC(=O)O	0.47712125471966244	Obach	logHL
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	0.07918124604762482	Obach	logHL
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O	0.6532125137753437	Obach	logHL
COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3	-0.09151498112135022	Obach	logHL
CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]	0.2304489213782739	Obach	logHL
CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O	0.07918124604762482	Obach	logHL
CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]	0.25527250510330607	Obach	logHL
CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O	0.17609125905568124	Obach	logHL
C1CNCC1N2CCC(=CC3=C(N4C(C(C4=O)NC(=O)C(=NO)C5=NSC(=N5)N)SC3)C(=O)O)C2=O	0.5185139398778874	Obach	logHL
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	0.9344984512435677	Obach	logHL
CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	0.04139268515822508	Obach	logHL
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O	-0.24412514432750865	Obach	logHL
C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=CC=C4	0.17609125905568124	Obach	logHL
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O	-0.022276394711152253	Obach	logHL
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O	0.07918124604762482	Obach	logHL
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O	-0.07058107428570728	Obach	logHL
CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)C=CC(CC(CC(=O)O)O)O	0.25527250510330607	Obach	logHL
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCNC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C	1.0791812460476249	Obach	logHL
C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl	0.04139268515822508	Obach	logHL
C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	0.6627578316815741	Obach	logHL
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O	0.38021124171160603	Obach	logHL
CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O	0.919078092376074	Obach	logHL
CC1=C(SC=N1)CCCl	0.6532125137753437	Obach	logHL
C1CN(CCN1)C2=CC(=CC=C2)Cl.Cl.Cl	0.6720978579357175	Obach	logHL
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl	2.7558748556724915	Obach	logHL
CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	1.3424226808222062	Obach	logHL
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	1.0413926851582251	Obach	logHL
CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl	1.662757831681574	Obach	logHL
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O	0.8450980400142568	Obach	logHL
C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O	1.5563025007672873	Obach	logHL
C1CN=C(N1)C2CC2(C3=CC=CC=C3)C4=CC=CC=C4	0.8633228601204559	Obach	logHL
CCC#CCC(C)C(C#CC1C(CC2C1CC(=CCOCC(=O)O)C2)O)O	0.04139268515822508	Obach	logHL
C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O	0.414973347970818	Obach	logHL
CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C	-0.06550154875643228	Obach	logHL
COC1=C(C=C(C=C1)C2(CCC(CC2)C(=O)O)C#N)OC3CCCC3	0.8976270912904415	Obach	logHL
CC1=C(N=CN1)CSCCNC(=NC)NC#N	0.3424226808222063	Obach	logHL
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	0.5797835966168101	Obach	logHL
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C	-0.37675070960209955	Obach	logHL
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F	1.5185139398778875	Obach	logHL
C1C(C(OC1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O	1.2041199826559248	Obach	logHL
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O	0.4471580313422192	Obach	logHL
C1C2N(C1=O)C(C(=CCO)O2)C(=O)O	-0.045757490560675115	Obach	logHL
CCCC(=O)OCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C	-0.5228787452803376	Obach	logHL
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)N4CCC(C4)N)F)C(=O)O	0.7323937598229685	Obach	logHL
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	0.3222192947339193	Obach	logHL
CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl	1.414973347970818	Obach	logHL
C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl	1.5797835966168101	Obach	logHL
C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl	0.8808135922807914	Obach	logHL
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42	1.0	Obach	logHL
CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3	0.17609125905568124	Obach	logHL
CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC	-0.11918640771920865	Obach	logHL
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O	0.6020599913279624	Obach	logHL
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	1.7634279935629373	Obach	logHL
CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6	0.8260748027008264	Obach	logHL
CN1C(CCC1=O)C2=CN=CC=C2	1.2304489213782739	Obach	logHL
C1CNP(=O)(OC1)N(CCCl)CCCl	0.9030899869919435	Obach	logHL
CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	0.8633228601204559	Obach	logHL
CN(C)N=NC1=C(NC=N1)C(=O)N	0.7923916894982539	Obach	logHL
CC(C)CCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)CO)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O	2.230448921378274	Obach	logHL
CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	-0.13076828026902382	Obach	logHL
C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]	1.0	Obach	logHL
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N	1.3424226808222062	Obach	logHL
CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	0.9084850188786497	Obach	logHL
C1CN(CC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5	0.5563025007672873	Obach	logHL
C1C(C(OC1N2C=NC(=NC2=O)N)CO)O	-0.23657200643706275	Obach	logHL
C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl	2.3010299956639813	Obach	logHL
CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O	1.0791812460476249	Obach	logHL
CCC(CC)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C	1.5314789170422551	Obach	logHL
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)OC)O)C)OC(=O)C	1.4913616938342726	Obach	logHL
CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31	1.3424226808222062	Obach	logHL
C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3	1.662757831681574	Obach	logHL
C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	0.47712125471966244	Obach	logHL
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C	0.568201724066995	Obach	logHL
CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	1.146128035678238	Obach	logHL
CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl	0.07918124604762482	Obach	logHL
CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C.Cl	0.3424226808222063	Obach	logHL
CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC	1.3424226808222062	Obach	logHL
CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2	0.3979400086720376	Obach	logHL
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(C(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)C(=O)OC3CC4(C(C5C(C(CC6C5(CO6)OC(=O)C)O)(C(=O)C(C(=C3C)C4(C)C)OC(=O)C)C)OC(=O)C7=CC=CC=C7)O	1.7781512503836436	Obach	logHL
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I	0.25527250510330607	Obach	logHL
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3	1.6232492903979006	Obach	logHL
CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl	1.6812412373755872	Obach	logHL
C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)N	0.38021124171160603	Obach	logHL
C(C(=O)O)(Cl)Cl	-0.18708664335714442	Obach	logHL
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl	0.146128035678238	Obach	logHL
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O	-0.05551732784983137	Obach	logHL
C1CC(OC1CO)N2C=NC3=C2N=CNC3=O	0.146128035678238	Obach	logHL
C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O	1.0	Obach	logHL
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O	2.255272505103306	Obach	logHL
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O	1.5797835966168101	Obach	logHL
CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	0.7558748556724915	Obach	logHL
CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	0.5185139398778874	Obach	logHL
CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC	0.7481880270062004	Obach	logHL
CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2	0.9684829485539351	Obach	logHL
CCC(C)(C)NCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O	0.17609125905568124	Obach	logHL
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O	0.2304489213782739	Obach	logHL
CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C	0.8450980400142568	Obach	logHL
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O	1.0413926851582251	Obach	logHL
CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C	0.9084850188786497	Obach	logHL
C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	-0.8860566476931632	Obach	logHL
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O	0.8750612633917001	Obach	logHL
C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C	0.2304489213782739	Obach	logHL
CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4	0.6127838567197355	Obach	logHL
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC	1.0	Obach	logHL
CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31	1.1760912590556813	Obach	logHL
CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O	-0.4559319556497244	Obach	logHL
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O	1.505149978319906	Obach	logHL
CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	1.146128035678238	Obach	logHL
CCCCCCCCOCCOC(=O)CN(CC(=O)O)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)OCCOCCCCCCCC	0.5440680443502757	Obach	logHL
CCOC1=C(C=C(C=C1)C=C2C3=CC(=C(C=C3CCN2)OCC)OCC)OCC	0.9684829485539351	Obach	logHL
CC[N+](C)(C)C1=CC(=CC=C1)O	0.25527250510330607	Obach	logHL
CN1CCCC1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4	0.6232492903979004	Obach	logHL
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	0.6720978579357175	Obach	logHL
CC(C(=O)N1CCCC1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O	1.591064607026499	Obach	logHL
CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC	0.414973347970818	Obach	logHL
C1CN(CC2=CC(=NN=C21)NN)C(=O)C3=CC=CC=C3	0.7481880270062004	Obach	logHL
CC1=CC(=C(C=C1C(=O)N=C(N)N)S(=O)(=O)C)N2C=CC=C2	0.3424226808222063	Obach	logHL
CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O	0.7075701760979364	Obach	logHL
CCCN1C2=C(C(=O)NC1=O)NC=N2	0.25527250510330607	Obach	logHL
CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N	0.38021124171160603	Obach	logHL
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O	1.5563025007672873	Obach	logHL
CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CC=C4C3(CCC(=C4)C(=O)O)C	1.4313637641589874	Obach	logHL
CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C(CC3=CC=CS3)C(=O)O	0.3222192947339193	Obach	logHL
C1CC2C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N	0.6232492903979004	Obach	logHL
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C	0.3222192947339193	Obach	logHL
CCCCCCCCCCCC(=O)CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)COC)OP(=O)(O)O)OCCC(CCCCCCC)OC)NC(=O)CCCCCCCCCC=CCCCCCC)O)OCCCCCCCCCC	1.7075701760979363	Obach	logHL
CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O	0.5797835966168101	Obach	logHL
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	0.3010299956639812	Obach	logHL
CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O	-0.8239087409443188	Obach	logHL
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	0.2304489213782739	Obach	logHL
CC12CCC3C(C1CCC2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl	0.38021124171160603	Obach	logHL
CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl	-0.3010299956639812	Obach	logHL
CCC(CO)NCCNC(CC)CO	0.4913616938342727	Obach	logHL
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	0.9867717342662449	Obach	logHL
CC12CCC3C(C1CCC2(C#C)OS(=O)(=O)O)CCC4=C3C=CC(=C4)O	0.9684829485539351	Obach	logHL
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	0.9242792860618817	Obach	logHL
CCNCC(C1=CC(=CC=C1)O)O	0.3424226808222063	Obach	logHL
CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2	0.5440680443502757	Obach	logHL
CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O	0.7558748556724915	Obach	logHL
CC1=NC=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C	1.414973347970818	Obach	logHL
CCC(C1=C(C(=O)N2CC3=C4C(CCC5=C4C(=CC(=C5C)F)N=C3C2=C1)N)CO)(C(=O)O)O	0.8260748027008264	Obach	logHL
C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N	0.4471580313422192	Obach	logHL
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C	1.0	Obach	logHL
CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O	-0.060480747381381476	Obach	logHL
CC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)SC	0.0	Obach	logHL
C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3	1.146128035678238	Obach	logHL
CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3	0.47712125471966244	Obach	logHL
CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C	0.7781512503836436	Obach	logHL
CN1CCC(C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O	0.7160033436347992	Obach	logHL
C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F	1.0791812460476249	Obach	logHL
CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F	0.9344984512435677	Obach	logHL
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O	0.146128035678238	Obach	logHL
C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O	1.4771212547196624	Obach	logHL
C1=NC(=O)NC(=C1F)N	0.6232492903979004	Obach	logHL
C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)O)F)N	1.0413926851582251	Obach	logHL
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C	-0.10790539730951958	Obach	logHL
CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F	1.3979400086720377	Obach	logHL
C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	0.2041199826559248	Obach	logHL
C1=C(C(=O)NC(=O)N1)F	-0.9208187539523752	Obach	logHL
CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N	0.9294189257142927	Obach	logHL
CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF	0.7781512503836436	Obach	logHL
CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F	-0.1549019599857432	Obach	logHL
C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	0.11394335230683679	Obach	logHL
C(=O)(O)P(=O)(O)O	0.6720978579357175	Obach	logHL
C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)OP(=O)(O)O	0.3222192947339193	Obach	logHL
CC1C(O1)P(=O)(O)O	0.2787536009528289	Obach	logHL
C1CCC(CC1)C2CC(N(C2)C(=O)CP(=O)(CCCCC3=CC=CC=C3)O)C(=O)O	0.9731278535996987	Obach	logHL
CC(C=CC1CC=CC(=O)O1)(C(CC(C=CC=CC=CCO)O)OP(=O)(O)O)O	0.17609125905568124	Obach	logHL
CNC1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)N	1.380211241711606	Obach	logHL
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl	0.3979400086720376	Obach	logHL
C1CCC(CC1)(CC(=O)O)CN	0.724275869600789	Obach	logHL
COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)O)CC(=O)O)CC(=O)O.[Gd]	0.2304489213782739	Obach	logHL
CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O	0.724275869600789	Obach	logHL
C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N	0.568201724066995	Obach	logHL
CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	1.0	Obach	logHL
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4	1.5314789170422551	Obach	logHL
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F	0.0	Obach	logHL
CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)S(=O)(=O)C	1.6901960800285136	Obach	logHL
CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC	0.6720978579357175	Obach	logHL
CCC12CCC3C(C1C=CC2(C#C)O)CCC4=CC(=O)CCC34	1.0	Obach	logHL
CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	0.5797835966168101	Obach	logHL
CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	0.7160033436347992	Obach	logHL
CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C	0.9978230807457255	Obach	logHL
CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3	0.5185139398778874	Obach	logHL
COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3	0.3424226808222063	Obach	logHL
CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	0.7160033436347992	Obach	logHL
C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl	1.1760912590556813	Obach	logHL
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F	1.5440680443502757	Obach	logHL
CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2	0.6901960800285137	Obach	logHL
C1=CC=C2C(=C1)C=NN=C2NN	-0.017728766960431602	Obach	logHL
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O	0.2041199826559248	Obach	logHL
C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1	0.7160033436347992	Obach	logHL
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4	0.36172783601759284	Obach	logHL
CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO	2.929418925714293	Obach	logHL
CN1C(CC(C1=O)O)C2=CN=CC=C2	0.7708520116421442	Obach	logHL
CCC1(CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O)O	0.8260748027008264	Obach	logHL
CN(C)CCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O	1.0	Obach	logHL
CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)NC)OC	2.8976270912904414	Obach	logHL
C(=O)(N)NO	0.5314789170422551	Obach	logHL
CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O	1.6232492903979006	Obach	logHL
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	1.146128035678238	Obach	logHL
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	0.2041199826559248	Obach	logHL
CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	0.8450980400142568	Obach	logHL
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O	1.2041199826559248	Obach	logHL
C1CN=C(N1)C2COC3=CC=CC=C3O2	0.6232492903979004	Obach	logHL
CCCCCNC(=O)C1=COC(=N1)C2C3CCC(C2CC4=CC=CC=C4CCC(=O)O)O3	1.3424226808222062	Obach	logHL
C1CN(P(=O)(OC1)NCCCl)CCCl	0.8195439355418687	Obach	logHL
CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	-0.24412514432750865	Obach	logHL
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5	1.3424226808222062	Obach	logHL
CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O	-0.022276394711152253	Obach	logHL
CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31	1.2041199826559248	Obach	logHL
C[N+](C)(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)[O-]	0.25527250510330607	Obach	logHL
CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5	0.0	Obach	logHL
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+]	-1.1870866433571443	Obach	logHL
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O	0.146128035678238	Obach	logHL
C1CN(CCC1NC(=O)C2=CC=CC=C2)CCC3=CNC4=CC=CC=C43	0.6334684555795865	Obach	logHL
CC1=CN=C(C2=C1NC3=C2C4=C(C=C3)C=C(C=C4)O)NCCCN(C)C	1.2787536009528289	Obach	logHL
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I	0.17609125905568124	Obach	logHL
CC(C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O	0.3222192947339193	Obach	logHL
CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I	0.414973347970818	Obach	logHL
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I	0.11394335230683679	Obach	logHL
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5	1.146128035678238	Obach	logHL
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7	0.9542425094393249	Obach	logHL
CC1=C(C2=C(C3(CC3)C(C(=O)C2=C1)(C)O)C)CO	-0.5228787452803376	Obach	logHL
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)NC(=O)C(CN)O)O	1.380211241711606	Obach	logHL
C1=CN=CC=C1C(=O)NN	0.0	Obach	logHL
CC(C)NCC(C1=CC(=C(C=C1)O)O)O	-0.38721614328026455	Obach	logHL
C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-]	0.2270292621201367	Obach	logHL
C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O	0.2787536009528289	Obach	logHL
C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O	0.6127838567197355	Obach	logHL
CC1=CC(=NO1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O	1.5185139398778875	Obach	logHL
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC	0.5185139398778874	Obach	logHL
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	1.3979400086720377	Obach	logHL
CC1=CC=CC=C1NC(=O)NC2=C(C=C(C=C2)CC(=O)NCC(=O)N(CCC(=O)O)CC3=CC(=C(C=C3)OC)OC)OC	0.2041199826559248	Obach	logHL
CC1CCCC2(C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C	1.2304489213782739	Obach	logHL
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N	0.3222192947339193	Obach	logHL
CNC1(CCCCC1=O)C2=CC=CC=C2Cl	0.4471580313422192	Obach	logHL
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O	1.0791812460476249	Obach	logHL
CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O	0.36172783601759284	Obach	logHL
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O	0.3222192947339193	Obach	logHL
C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O	0.7075701760979364	Obach	logHL
CCCCCCCCCC=CC=CC(=O)NCC(=O)NC1C(C(C(OC1C(CO)O)NC2=NC=NC3=C2NC=N3)O)O	0.11394335230683679	Obach	logHL
C1=CC(=C2C3=C1C(=NN3C4=C(C=CC(=O)C4=C2O)O)CNCCO)NCCCN.Cl.Cl	1.505149978319906	Obach	logHL
CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	0.6434526764861874	Obach	logHL
C1CN(CCC1OCC(=O)O)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C3=CC=C(C=C3)C(=N)N	0.3222192947339193	Obach	logHL
C1C(OC(S1)CO)N2C=CC(=NC2=O)N	0.9590413923210935	Obach	logHL
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F	0.0	Obach	logHL
C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3	1.6532125137753437	Obach	logHL
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	0.4623979978989561	Obach	logHL
C1=CC(=C(C=C1CC(C(=O)O)N)O)O	0.11394335230683679	Obach	logHL
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	0.9444826721501687	Obach	logHL
CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C	1.4771212547196624	Obach	logHL
CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	0.9731278535996987	Obach	logHL
CC1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N	0.04139268515822508	Obach	logHL
CCN(CC)CC(=O)NC1=C(C=CC=C1C)C	0.2041199826559248	Obach	logHL
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O	0.7481880270062004	Obach	logHL
CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F	0.6532125137753437	Obach	logHL
C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O	1.6232492903979006	Obach	logHL
[Li+].[Li+].C(=O)([O-])[O-]	0.8920946026904804	Obach	logHL
C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl	1.2304489213782739	Obach	logHL
CC(C)N1CCC(CC1)N(C2=CC=C(C=C2)Cl)C(=O)CC3=CC=CC=C3	0.8129133566428556	Obach	logHL
CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3Cl	0.6901960800285137	Obach	logHL
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl	0.25527250510330607	Obach	logHL
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C	0.146128035678238	Obach	logHL
CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl	0.7160033436347992	Obach	logHL
CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24	1.7075701760979363	Obach	logHL
COC1=C(C=C(C=C1)Cl)C2(C3=C(C=C(C=C3)C(F)(F)F)NC2=O)F	1.568201724066995	Obach	logHL
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3	0.04139268515822508	Obach	logHL
CC(CCC1=CC2=C(C=C1)OCO2)NCC(C3=CC(=C(C=C3)O)C(=O)N)O	1.0413926851582251	Obach	logHL
C1CCC(CC1)C(C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=N)N)NCC(=O)O	0.2041199826559248	Obach	logHL
CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O	1.255272505103306	Obach	logHL
CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F	0.5910646070264992	Obach	logHL
C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl	0.0	Obach	logHL
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CC(CC4=C3C(=C5C(=C4O)C(=O)C6=CC=CC=C6C5=O)O)(C(=O)CO)O)C)N)O.Cl	1.3222192947339193	Obach	logHL
CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2	0.8976270912904415	Obach	logHL
CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C	0.3010299956639812	Obach	logHL
CCCC(C)(COC(=O)N)COC(=O)N	1.146128035678238	Obach	logHL
CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O	0.2304489213782739	Obach	logHL
C1=NC2=C(N1)C(=S)N=CN2	0.0	Obach	logHL
CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O	0.0	Obach	logHL
CN(C)C(=N)N=C(N)N	0.2304489213782739	Obach	logHL
CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	1.4913616938342726	Obach	logHL
CC(CC1=CC=CC=C1)NC	1.0791812460476249	Obach	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C	-0.1938200260161128	Obach	logHL
CN1C=CNC1=S	0.38021124171160603	Obach	logHL
CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C	0.2041199826559248	Obach	logHL
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	0.5910646070264992	Obach	logHL
CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N	0.7708520116421442	Obach	logHL
C[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[Br-]	0.3979400086720376	Obach	logHL
CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)O	-0.18708664335714442	Obach	logHL
COC(=O)C(C1CCCCN1)C2=CC=CC=C2	0.6812412373755872	Obach	logHL
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O	0.36172783601759284	Obach	logHL
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OCSC)C)OC(=O)C	1.505149978319906	Obach	logHL
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl	0.8573324964312685	Obach	logHL
C[N+]1(CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C	0.7075701760979364	Obach	logHL
CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)Cl	1.3010299956639813	Obach	logHL
CC(C)NCC(COC1=CC=C(C=C1)CCOC)O	0.5563025007672873	Obach	logHL
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I	0.11394335230683679	Obach	logHL
CC1=NC=C(N1CCO)[N+](=O)[O-]	0.8512583487190752	Obach	logHL
CC1=C(C(=CC=C1)C)OCC(C)N	0.9956351945975499	Obach	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C	0.07918124604762482	Obach	logHL
CC(C)C1C2=C(CCC1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F	1.1139433523068367	Obach	logHL
CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)C(CC(=O)N)O)C)O)O)O	1.2041199826559248	Obach	logHL
CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F	0.4913616938342727	Obach	logHL
C1C(C(C(C(N1CCO)CO)O)O)O	0.36172783601759284	Obach	logHL
CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2	-0.09691001300805639	Obach	logHL
CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C	1.2304489213782739	Obach	logHL
CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4	1.1760912590556813	Obach	logHL
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	1.724275869600789	Obach	logHL
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C	-0.08092190762392612	Obach	logHL
C1COCCN1CCNC(=O)C2=CC=C(C=C2)Cl	0.17609125905568124	Obach	logHL
CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O	0.6989700043360189	Obach	logHL
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O	0.3010299956639812	Obach	logHL
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)OC6C(C(C(C(O6)C(=O)O)O)O)O	0.146128035678238	Obach	logHL
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O	0.4623979978989561	Obach	logHL
COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O	0.9138138523837167	Obach	logHL
CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC	0.3424226808222063	Obach	logHL
CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O	0.9637878273455552	Obach	logHL
CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O	-0.1549019599857432	Obach	logHL
C1CC(C1)CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O	0.568201724066995	Obach	logHL
C=C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O	0.9444826721501687	Obach	logHL
C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O	0.04139268515822508	Obach	logHL
C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O	0.2787536009528289	Obach	logHL
C1CC(CN(C1)C(=N)N)CNC(=O)CC(C(=O)N(CC(=O)O)C2CC2)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3	0.2787536009528289	Obach	logHL
CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C	0.8195439355418687	Obach	logHL
CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O	0.17609125905568124	Obach	logHL
C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O	1.0	Obach	logHL
CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl	0.07918124604762482	Obach	logHL
CN1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3	0.6989700043360189	Obach	logHL
COC1=NC(=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)N	-0.3010299956639812	Obach	logHL
CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C	0.11394335230683679	Obach	logHL
CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N	0.505149978319906	Obach	logHL
CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4	1.724275869600789	Obach	logHL
CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC	0.6127838567197355	Obach	logHL
CN1CCCC1C2=CN=CC=C2	0.3010299956639812	Obach	logHL
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC	0.2787536009528289	Obach	logHL
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC	0.11394335230683679	Obach	logHL
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC	1.0413926851582251	Obach	logHL
C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3	1.414973347970818	Obach	logHL
CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C	0.9138138523837167	Obach	logHL
C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]	-0.01322826573375516	Obach	logHL
CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C	0.17609125905568124	Obach	logHL
CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)N(C)C)O.Cl	1.146128035678238	Obach	logHL
CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3	0.8129133566428556	Obach	logHL
CCOC(=O)C1(CCC=CC1NC)C2=CC=CC=C2	0.6434526764861874	Obach	logHL
CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	1.4771212547196624	Obach	logHL
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	0.9493900066449128	Obach	logHL
C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)NC(CC4=CC(=C(C(=C4)Br)O)Br)C(=O)NC(CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6	0.3979400086720376	Obach	logHL
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)C(=O)O)O	-0.045757490560675115	Obach	logHL
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC	-0.23657200643706275	Obach	logHL
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C	0.5314789170422551	Obach	logHL
CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O	0.25527250510330607	Obach	logHL
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O	-0.1549019599857432	Obach	logHL
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O	0.8260748027008264	Obach	logHL
C1C(CN(C1=O)CC(=O)N)O	0.8750612633917001	Obach	logHL
CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	0.8573324964312685	Obach	logHL
CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O	0.7403626894942439	Obach	logHL
CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O	1.0	Obach	logHL
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	1.0413926851582251	Obach	logHL
C1CC2CN(C(=O)C3=CC=CC(=C23)C1)C4CN5CCC4CC5	1.591064607026499	Obach	logHL
C(CN)C(O)(P(=O)(O)O)P(=O)(O)O	1.505149978319906	Obach	logHL
CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C	0.2787536009528289	Obach	logHL
CC(C1C2CC(=C(N2C1=O)C(=O)O)SC3CCN(C3)C(=N)C)O	-0.017728766960431602	Obach	logHL
COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC	0.2787536009528289	Obach	logHL
COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC	0.25527250510330607	Obach	logHL
CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C	0.724275869600789	Obach	logHL
C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4	1.1139433523068367	Obach	logHL
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O	1.0413926851582251	Obach	logHL
C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N	0.3222192947339193	Obach	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C	-0.1549019599857432	Obach	logHL
C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N	1.3979400086720377	Obach	logHL
CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O	0.3979400086720376	Obach	logHL
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC	1.3424226808222062	Obach	logHL
CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C	0.07918124604762482	Obach	logHL
CCCC(C(=O)O)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O	1.462397997898956	Obach	logHL
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO	0.9731278535996987	Obach	logHL
CCOC1=CC=C(C=C1)NC(=O)C	-0.036212172654444715	Obach	logHL
C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3	1.2041199826559248	Obach	logHL
CC(C(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)O)OC3=CC=CC=C3	-0.040958607678906384	Obach	logHL
CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2	1.99563519459755	Obach	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C	-0.07572071393811836	Obach	logHL
CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)OC	0.25527250510330607	Obach	logHL
CC(C)NCC(COC1=CC=CC2=C1C=CN2)O	0.3424226808222063	Obach	logHL
CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O	-0.017728766960431602	Obach	logHL
CC(=O)OC1CC2CCC3C(C2(CC1N4CC[N+](CC4)(C)C)C)CCC5(C3CC(C5OC(=O)C)N6CC[N+](CC6)(C)C)C	0.2787536009528289	Obach	logHL
C1CCN(C1)C2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)OC3=CC=CC=C3	0.11394335230683679	Obach	logHL
C1CCN(CC1)C2(CCN(CC2)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N	0.9030899869919435	Obach	logHL
CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C	0.9242792860618817	Obach	logHL
CN1C=C(C=C1C(=O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C4=CC(=CN4C)NC(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=CC8=C(C=C(C=C8C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+].[Na+].[Na+].[Na+]	2.863322860120456	Obach	logHL
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O	-0.10790539730951958	Obach	logHL
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC	0.3010299956639812	Obach	logHL
CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O	0.5314789170422551	Obach	logHL
CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C	0.4623979978989561	Obach	logHL
CCCNC(C)C(=O)NC1=CC=CC=C1C	0.25527250510330607	Obach	logHL
CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2	0.8512583487190752	Obach	logHL
CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O	0.7708520116421442	Obach	logHL
CCN(CC)CCNC(=O)C1=CC=C(C=C1)N	0.4913616938342727	Obach	logHL
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	0.9542425094393249	Obach	logHL
C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O	1.0791812460476249	Obach	logHL
CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31	0.8976270912904415	Obach	logHL
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C	1.146128035678238	Obach	logHL
CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O	0.3222192947339193	Obach	logHL
CC(C)C1=C(C(=CC=C1)C(C)C)O	0.505149978319906	Obach	logHL
CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C	1.255272505103306	Obach	logHL
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O	0.5314789170422551	Obach	logHL
CCCC1=CC(=O)NC(=S)N1	0.11394335230683679	Obach	logHL
CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)CO)O)O)O	1.3010299956639813	Obach	logHL
C[N+]1=CC=CC(=C1)OC(=O)N(C)C	0.17609125905568124	Obach	logHL
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl	2.146128035678238	Obach	logHL
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	-0.2218487496163564	Obach	logHL
CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC	2.0791812460476247	Obach	logHL
CC(C(=O)N1CC2=CC=CC=C2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O	0.36172783601759284	Obach	logHL
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	0.8195439355418687	Obach	logHL
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	1.0413926851582251	Obach	logHL
CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C	-0.060480747381381476	Obach	logHL
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC	0.0	Obach	logHL
CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C	0.3222192947339193	Obach	logHL
CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O	-0.16749108729376366	Obach	logHL
CCOC1=CC=CC=C1OC(C2CNCCO2)C3=CC=CC=C3	1.0	Obach	logHL
CC1=C(C(=CC=C1)C)NC(=O)NCCCNC(C)C	0.6989700043360189	Obach	logHL
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC	-0.09691001300805639	Obach	logHL
CCN1CCCC1CNC(=O)C2=C(C=CC(=C2OC)Br)OC	0.7403626894942439	Obach	logHL
CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O	-0.060480747381381476	Obach	logHL
C1CC2=CC=CC=C2OC1CNCCCCN3C(=O)C4=CC=CC=C4S3(=O)=O	0.07918124604762482	Obach	logHL
C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N	1.6532125137753437	Obach	logHL
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)O)O)O)N	0.3979400086720376	Obach	logHL
CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=NC6(CCN(CC6)CC(C)C)N=C25)O)C	1.568201724066995	Obach	logHL
CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)C	0.5797835966168101	Obach	logHL
C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O	2.3010299956639813	Obach	logHL
CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F	0.505149978319906	Obach	logHL
CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O	0.414973347970818	Obach	logHL
CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C	0.146128035678238	Obach	logHL
CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3	0.3424226808222063	Obach	logHL
CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C	0.2041199826559248	Obach	logHL
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O	0.9444826721501687	Obach	logHL
CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C	1.0413926851582251	Obach	logHL
CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	0.3424226808222063	Obach	logHL
CN1C2=CC=CC=C2C(=C(C1=O)C(=O)N(C)C3=CC=CC=C3)O	1.4913616938342726	Obach	logHL
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3	0.5910646070264992	Obach	logHL
CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C	0.3010299956639812	Obach	logHL
CC1=C2C(C(=O)C34CC3CC5C(C4C(C(C2(C)C)(CC1OC(=O)C(C(C6=CC=CC=C6)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)OC(=O)C.O.O	1.3010299956639813	Obach	logHL
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O	1.1139433523068367	Obach	logHL
CN(CC(=O)N)C(=O)N(CCCl)N=O	0.0	Obach	logHL
CC(C1C2N(C1=O)C(=C(S2)SCCOC(=O)N)C(=O)O)O	-0.09691001300805639	Obach	logHL
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4	0.6532125137753437	Obach	logHL
CC(CC1=CC=CC=C1)N(C)CC#C	0.11394335230683679	Obach	logHL
CCN(CC)CCNC(=O)C1=CC=C(C=C1)NS(=O)(=O)C	0.5797835966168101	Obach	logHL
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C	0.5910646070264992	Obach	logHL
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O	0.38021124171160603	Obach	logHL
C1CC12CN(CC2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5F)F	0.8195439355418687	Obach	logHL
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N	1.0791812460476249	Obach	logHL
C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4C3C5=CC=CC=C5	1.7160033436347992	Obach	logHL
CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	0.7993405494535817	Obach	logHL
CC1CN(CC(N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F	1.3010299956639813	Obach	logHL
CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O	0.25527250510330607	Obach	logHL
CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCNCCCCN)C)O)C)OS(=O)(=O)O	0.9777236052888477	Obach	logHL
CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO	0.146128035678238	Obach	logHL
CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O	0.6334684555795865	Obach	logHL
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC	1.146128035678238	Obach	logHL
CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)C	0.04139268515822508	Obach	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C	0.07918124604762482	Obach	logHL
C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	0.8450980400142568	Obach	logHL
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N	0.9912260756924949	Obach	logHL
C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4	0.7923916894982539	Obach	logHL
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N	0.8692317197309762	Obach	logHL
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C	0.2304489213782739	Obach	logHL
CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O	0.3222192947339193	Obach	logHL
CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C	3.0791812460476247	Obach	logHL
C1CCC2=NC3=CC=CC=C3C(=C2C1)N	0.5185139398778874	Obach	logHL
CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC	1.414973347970818	Obach	logHL
CC(C)(C)NCC(COC1=CC=C(C=C1)NC(=O)NC2CCCCC2)O	1.0413926851582251	Obach	logHL
CCOC1=CC=CC=C1OCCNC(C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N	0.8325089127062363	Obach	logHL
CCCCCN=C(N)NN=CC1=CNC2=C1C=C(C=C2)OC	1.0413926851582251	Obach	logHL
CCCCCC=CCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)CO)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(C(C2=CC(=C(O3)C=C2)Cl)O)C(=O)N1)N)O)C)O)O)C(=O)OC)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O	2.1760912590556813	Obach	logHL
CCCCCCCCCCNCCNC1(CC(OC(C1O)C)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)C	0.8260748027008264	Obach	logHL
CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	1.0791812460476249	Obach	logHL
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C	1.3010299956639813	Obach	logHL
CN1C(=O)N2C=NC(=C2N=N1)C(=O)N	0.17609125905568124	Obach	logHL
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	1.255272505103306	Obach	logHL
COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	1.2041199826559248	Obach	logHL
CC(CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)O	0.7634279935629372	Obach	logHL
CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3	1.8260748027008264	Obach	logHL
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC	0.9542425094393249	Obach	logHL
CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O	1.1760912590556813	Obach	logHL
CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)NC(C)(C)C	1.7481880270062005	Obach	logHL
CCOC(CC1=CC=C(C=C1)OCCC2=CC=C(C=C2)OS(=O)(=O)C)C(=O)O	1.6532125137753437	Obach	logHL
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	0.9731278535996987	Obach	logHL
CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O	1.5185139398778875	Obach	logHL
CC(C)C1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=CC(=NC=C3)C4=NNN=N4)OCCO)OC5=CC=CC=C5OC	0.5797835966168101	Obach	logHL
C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O	0.6720978579357175	Obach	logHL
CN1C2=C(C(=O)N(C1=O)C)NC=N2	0.8573324964312685	Obach	logHL
CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2	0.2041199826559248	Obach	logHL
CCCC(C)C1(C(=O)NC(=S)NC1=O)CC	0.3010299956639812	Obach	logHL
C1CN1P(=S)(N2CC2)N3CC3	0.43136376415898736	Obach	logHL
CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C	1.0	Obach	logHL
C1=C(N=C(S1)C2C(C(C(O2)CO)O)O)C(=O)N	0.7708520116421442	Obach	logHL
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)O)C(=O)O)C	0.0	Obach	logHL
CC(C)(C)NCC(=O)NC1=CC(=C2CC3CC4C(C(=O)C(=C(C4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C	1.6812412373755872	Obach	logHL
CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2	0.6989700043360189	Obach	logHL
CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O	0.3424226808222063	Obach	logHL
CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C	1.1139433523068367	Obach	logHL
C1=CC=C2C(=C1)[N+](=C(N=[N+]2[O-])N)[O-]	-0.10790539730951958	Obach	logHL
CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O	0.2041199826559248	Obach	logHL
C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl	0.38021124171160603	Obach	logHL
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N	0.3010299956639812	Obach	logHL
CC1=C(C(=CC=C1)C)NC(=O)C(C)N	1.0791812460476249	Obach	logHL
CC1=CC=CC=C1OCC(CNCCOC2=CC=C(C=C2)C(=O)N)O	0.3979400086720376	Obach	logHL
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C	0.8450980400142568	Obach	logHL
CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]	0.04139268515822508	Obach	logHL
CC1=CC(=CC=C1)N2CC(OC2=O)CO	0.2041199826559248	Obach	logHL
CC1=CC(=C(C=C1)O)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2	0.38021124171160603	Obach	logHL
CC1C2C(C(=O)N2C(=C1SC3CC(N(C3)C)C(=O)N4CCC(C4)NC(=O)CN=C(N)N)C(=O)O)C(C)O	0.2304489213782739	Obach	logHL
CN(C)CCNC1=C2C3=C(C=C1)N(N=C3C4=C(C2=O)C=CN=C4)CCNCCO	1.6532125137753437	Obach	logHL
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O	0.36172783601759284	Obach	logHL
CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C	0.7075701760979364	Obach	logHL
CC1=CC2=C(C3C4C5C6=C(C(=C7C(=C6C(N4C(C(C2)N3C)O)COC(=O)C8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O	1.6434526764861874	Obach	logHL
CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O	0.7634279935629372	Obach	logHL
C1CC(CCC1CN)C(=O)O	0.36172783601759284	Obach	logHL
CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O	0.568201724066995	Obach	logHL
C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl	0.8633228601204559	Obach	logHL
CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C	0.38021124171160603	Obach	logHL
C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N	0.6334684555795865	Obach	logHL
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl	0.43136376415898736	Obach	logHL
CC(C)(COC(=O)N1CCN(CC1)C2=NC3=C(C(=C(C=C3C(=N2)N)OC)OC)OC)O	0.4913616938342727	Obach	logHL
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	0.9822712330395684	Obach	logHL
CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC	1.2304489213782739	Obach	logHL
CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C	1.3617278360175928	Obach	logHL
CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43	0.7481880270062004	Obach	logHL
CCCCC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O	1.0413926851582251	Obach	logHL
C1C2C(C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F	1.0413926851582251	Obach	logHL
C1C(OC(O1)CO)N2C=CC(=NC2=O)N	1.9138138523837167	Obach	logHL
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC	0.3010299956639812	Obach	logHL
CS(=O)(=O)N(CCO)C1=C2C(=CC(=C1Cl)Cl)NC(=O)C(=O)N2	0.146128035678238	Obach	logHL
CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC	0.5440680443502757	Obach	logHL
CCCC(CCC)C(=O)O	1.0791812460476249	Obach	logHL
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O	0.9777236052888477	Obach	logHL
CC=CCC(C)C(=O)C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)C	1.0	Obach	logHL
CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O	0.8129133566428556	Obach	logHL
CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C	0.6532125137753437	Obach	logHL
CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-]	0.146128035678238	Obach	logHL
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	0.6989700043360189	Obach	logHL
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC	0.4471580313422192	Obach	logHL
CN(C)C(=O)CCSC(C1=CC=CC(=C1)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O	0.36172783601759284	Obach	logHL
CCOC1=CC=CC=C1OCC2CNCCO2	0.6127838567197355	Obach	logHL
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	1.8260748027008264	Obach	logHL
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	1.3617278360175928	Obach	logHL
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O	1.5440680443502757	Obach	logHL
CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	1.414973347970818	Obach	logHL
CC(C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O	0.7481880270062004	Obach	logHL
C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO	-0.11918640771920865	Obach	logHL
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	1.462397997898956	Obach	logHL
C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O	0.8864907251724818	Obach	logHL
C1CC(OC1CO)N2C=CC(=NC2=O)N	0.07918124604762482	Obach	logHL
CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C	0.04139268515822508	Obach	logHL
CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)N=C(N)N	0.2304489213782739	Obach	logHL
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]	0.11394335230683679	Obach	logHL
C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54	0.4913616938342727	Obach	logHL
C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O	1.0413926851582251	Obach	logHL
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3	0.5563025007672873	Obach	logHL
CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C	0.2304489213782739	Obach	logHL
C1=CN(C=N1)C2=C(C=C3C(=C2)N(C(=O)C(=O)N3)CC(=O)O)[N+](=O)[O-]	-0.10790539730951958	Obach	logHL
CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl	0.7160033436347992	Obach	logHL
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)N5C=NN=N5)C)C)O)OC)C)C)C)OC	1.5440680443502757	Obach	logHL