56
 OpenBabel05040720092D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.4400    0.0000 O   0  0  0  0  0
    3.4030   -1.0600    0.0000 O   0  0  0  0  0
    7.7331    0.4400    0.0000 N   0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0
    6.0010    0.4400    0.0000 C   0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0
    6.8671   -0.0600    0.0000 C   0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0
    5.5335   -0.5349    0.0000 H   0  0  0  0  0
    4.7365   -0.5349    0.0000 H   0  0  0  0  0
    6.3996    0.9149    0.0000 H   0  0  0  0  0
    5.6025    0.9149    0.0000 H   0  0  0  0  0
    3.8705    0.9149    0.0000 H   0  0  0  0  0
    4.6675    0.9149    0.0000 H   0  0  0  0  0
    6.4685   -0.5349    0.0000 H   0  0  0  0  0
    7.2656   -0.5349    0.0000 H   0  0  0  0  0
    7.7331    1.0600    0.0000 H   0  0  0  0  0
    8.2700    0.1300    0.0000 H   0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 19  1  0  0  0
  2  8  2  0  0  0
  3  7  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
M  END
>  <ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_XLOGP>
-0.3

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <logP>
10.900

>  <InChI>
InChI=1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)

$$$$
137
 OpenBabel05040720092D

 18 17  0  0  0  0  0  0  0  0999 V2000
    4.2690   -1.2500    0.0000 O   0  0  0  0  0
    7.7331   -0.2500    0.0000 O   0  0  0  0  0
    6.8671    1.2500    0.0000 O   0  0  0  0  0
    2.5369   -0.2500    0.0000 N   0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0
    4.7365    0.7249    0.0000 H   0  0  0  0  0
    5.5335    0.7249    0.0000 H   0  0  0  0  0
    5.6025   -0.7249    0.0000 H   0  0  0  0  0
    6.3996   -0.7249    0.0000 H   0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0
    2.5369   -0.8700    0.0000 H   0  0  0  0  0
    8.2700    0.0600    0.0000 H   0  0  0  0  0
  1  7  2  0  0  0
  2  9  1  0  0  0
  2 18  1  0  0  0
  3  9  2  0  0  0
  4  8  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6  9  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8 15  1  0  0  0
M  END
>  <ROTATABLE_BOND>
4

>  <NAME>
5-amino-4-oxo-pentanoic acid

>  <PUBCHEM_CACTVS_XLOGP>
-1.5

$$$$
135
 OpenBabel05040720092D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.4050    0.0000 O   0  0  0  0  0
    3.7321    2.0950    0.0000 O   0  0  0  0  0
    2.0000    2.0950    0.0000 O   0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0
    3.7321    0.0950    0.0000 C   0  0  0  0  0
    2.0000    0.0950    0.0000 C   0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0
    3.7321   -0.9050    0.0000 C   0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0
    2.8660    1.5950    0.0000 C   0  0  0  0  0
    4.2690    0.4050    0.0000 H   0  0  0  0  0
    1.4631    0.4050    0.0000 H   0  0  0  0  0
    4.2690   -1.2150    0.0000 H   0  0  0  0  0
    1.4631   -1.2150    0.0000 H   0  0  0  0  0
    2.3291   -2.7150    0.0000 H   0  0  0  0  0
    3.7321    2.7150    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 15  1  0  0  0
  2 10  1  0  0  0
  2 16  1  0  0  0
  3 10  2  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  5  8  1  0  0  0
  5 11  1  0  0  0
  6  9  2  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 13  1  0  0  0
  9 14  1  0  0  0
M  END
>  <ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_XLOGP>
1.2

$$$$
134
 OpenBabel05040720092D

 26 25  0  0  0  0  0  0  0  0999 V2000
    7.1962    0.5670    0.0000 O   0  0  0  0  0
    6.3301   -0.9330    0.0000 O   0  0  0  0  0
    2.8660    0.0670    0.0000 N   0  3  0  0  0
    3.7321    0.5670    0.0000 C   0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0
    2.3660    0.9330    0.0000 C   0  0  0  0  0
    3.3660   -0.7990    0.0000 C   0  0  0  0  0
    5.4641    0.5670    0.0000 C   0  0  0  0  0
    6.3301    0.0670    0.0000 C   0  0  0  0  0
    4.1306    1.0419    0.0000 H   0  0  0  0  0
    3.3335    1.0419    0.0000 H   0  0  0  0  0
    4.9966   -0.4080    0.0000 H   0  0  0  0  0
    4.1995   -0.4080    0.0000 H   0  0  0  0  0
    1.6900    0.1039    0.0000 H   0  0  0  0  0
    1.4631   -0.7430    0.0000 H   0  0  0  0  0
    2.3100   -0.9699    0.0000 H   0  0  0  0  0
    2.9030    1.2430    0.0000 H   0  0  0  0  0
    2.0560    1.4699    0.0000 H   0  0  0  0  0
    1.8291    0.6230    0.0000 H   0  0  0  0  0
    2.8291   -1.1090    0.0000 H   0  0  0  0  0
    3.6760   -1.3360    0.0000 H   0  0  0  0  0
    3.9030   -0.4890    0.0000 H   0  0  0  0  0
    5.8626    1.0419    0.0000 H   0  0  0  0  0
    5.0656    1.0419    0.0000 H   0  0  0  0  0
    7.7331    0.2570    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 26  1  0  0  0
  2 10  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  9  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
M  END
>  <ROTATABLE_BOND>
4

$$$$
133
 OpenBabel05040720092D

 25 24  0  0  0  0  0  0  0  0999 V2000
    6.3301   -0.9330    0.0000 O   0  0  0  0  0
    2.8660    0.0670    0.0000 N   0  3  0  0  0
    3.7321    0.5670    0.0000 C   0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0
    2.3660    0.9330    0.0000 C   0  0  0  0  0
    3.3660   -0.7990    0.0000 C   0  0  0  0  0
    5.4641    0.5670    0.0000 C   0  0  0  0  0
    6.3301    0.0670    0.0000 C   0  0  0  0  0
    3.3335    1.0419    0.0000 H   0  0  0  0  0
    4.1306    1.0419    0.0000 H   0  0  0  0  0
    4.9966   -0.4080    0.0000 H   0  0  0  0  0
    4.1995   -0.4080    0.0000 H   0  0  0  0  0
    2.3100   -0.9699    0.0000 H   0  0  0  0  0
    1.4631   -0.7430    0.0000 H   0  0  0  0  0
    1.6900    0.1039    0.0000 H   0  0  0  0  0
    1.8291    0.6230    0.0000 H   0  0  0  0  0
    2.0560    1.4699    0.0000 H   0  0  0  0  0
    2.9030    1.2430    0.0000 H   0  0  0  0  0
    3.9030   -0.4890    0.0000 H   0  0  0  0  0
    3.6760   -1.3360    0.0000 H   0  0  0  0  0
    2.8291   -1.1090    0.0000 H   0  0  0  0  0
    5.0656    1.0419    0.0000 H   0  0  0  0  0
    5.8626    1.0419    0.0000 H   0  0  0  0  0
    6.8671    0.3770    0.0000 H   0  0  0  0  0
  1  9  2  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  8  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 25  1  0  0  0
M  END

>  <ROTATABLE_BOND>
4

>  <PUBCHEM_OPENEYE_MF>
C7H16NO+

$$$$
129
 OpenBabel05040720092D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.5369   -1.2500    0.0000 O   0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0
    2.5369   -0.2500    0.0000 C   0  0  0  0  0
    5.1350   -0.3700    0.0000 H   0  0  0  0  0
    4.6675   -0.7249    0.0000 H   0  0  0  0  0
    3.8705   -0.7249    0.0000 H   0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0
    5.6910   -0.7869    0.0000 H   0  0  0  0  0
    6.5380   -0.5600    0.0000 H   0  0  0  0  0
    6.3110    0.2869    0.0000 H   0  0  0  0  0
    5.7550    1.2500    0.0000 H   0  0  0  0  0
    5.1350    1.8700    0.0000 H   0  0  0  0  0
    4.5150    1.2500    0.0000 H   0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0
  1  7  2  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  7  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7 19  1  0  0  0
M  END
>  <ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_XLOGP>
2.2

>  <InChI>
InChI=1/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3

$$$$
126
 OpenBabel05040720092D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.0950    0.0000 O   0  0  0  0  0
    2.0000    2.4050    0.0000 O   0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0
    3.7321    0.4050    0.0000 C   0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  0  0  0
    3.7321   -0.5950    0.0000 C   0  0  0  0  0
    2.0000   -0.5950    0.0000 C   0  0  0  0  0
    2.8660    1.9050    0.0000 C   0  0  0  0  0
    4.2690    0.7150    0.0000 H   0  0  0  0  0
    1.4631    0.7150    0.0000 H   0  0  0  0  0
    4.2690   -0.9050    0.0000 H   0  0  0  0  0
    1.4631   -0.9050    0.0000 H   0  0  0  0  0
    3.4030    2.2150    0.0000 H   0  0  0  0  0
    3.4030   -2.4050    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 15  1  0  0  0
  2  9  2  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  5  8  2  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 12  1  0  0  0
  8 13  1  0  0  0
  9 14  1  0  0  0
M  END
>  <ROTATABLE_BOND>
1
>  <PUBCHEM_CACTVS_XLOGP>
1.3
>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  8  8
6  7  8
6  8  8

>  <InChI>
InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

$$$$
123
 OpenBabel05040720092D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.2690   -2.5000    0.0000 O   0  0  0  0  0
    5.1350    1.0000    0.0000 N   0  0  0  0  0
    2.5369   -2.5000    0.0000 N   0  0  0  0  0
    6.0010    2.5000    0.0000 N   0  0  0  0  0
    4.2690    2.5000    0.0000 N   0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0
    4.4810   -1.0826    0.0000 H   0  0  0  0  0
    4.8796   -0.3923    0.0000 H   0  0  0  0  0
    3.1909   -0.4174    0.0000 H   0  0  0  0  0
    2.7924   -1.1077    0.0000 H   0  0  0  0  0
    4.0569    1.0826    0.0000 H   0  0  0  0  0
    3.6584    0.3923    0.0000 H   0  0  0  0  0
    2.5369   -3.1200    0.0000 H   0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0
    6.0010    3.1200    0.0000 H   0  0  0  0  0
    6.5380    2.1900    0.0000 H   0  0  0  0  0
    4.2690    3.1200    0.0000 H   0  0  0  0  0
    3.7321    2.1900    0.0000 H   0  0  0  0  0
  1  9  2  0  0  0
  2  8  1  0  0  0
  2 10  2  0  0  0
  3  9  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4 10  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5 10  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  7  9  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
M  END
>  <ROTATABLE_BOND>
4

>  <PUBCHEM_IUPAC_NAME>
4-(diaminomethylideneamino)butanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-guanidinobutanamide

>  <PUBCHEM_CACTVS_XLOGP>
-1.7

>  <InChI>
InChI=1/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)

$$$$
Ethanol
  -OEChem-05070716392D

  9  8  0     0  0  0  0  0  0999 V2000
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
$$$$
Dimethyl Ether
  -OEChem-05070716422D

  9  8  0     0  0  0  0  0  0999 V2000
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
$$$$