3-methylpentane SciTegic05121109362D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 M END > 5 > 3-methylpentane > -3.68 > CCC(C)CC > (A) low $$$$ 2,4-dimethylpentane SciTegic05121109362D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 M END > 10 > 2,4-dimethylpentane > -4.26 > CC(C)CC(C)C > (A) low $$$$ 1-pentene SciTegic05121109362D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 M END > 15 > 1-pentene > -2.68 > CCCC=C > (B) medium $$$$ cyclohexene SciTegic05121109362D 6 6 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 1 1 0 M END > 20 > cyclohexene > -2.59 > C1CC=CCC1 > (B) medium $$$$ 1,4-pentadiene SciTegic05121109362D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 M END > 25 > 1,4-pentadiene > -2.09 > C=CCC=C > (B) medium $$$$ cycloheptatriene SciTegic05121109362D 7 7 0 0 0 0 999 V2000 1.6852 -0.3846 0.0000 C 0 0 1.3514 1.0778 0.0000 C 0 0 0.0000 1.7286 0.0000 C 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 C 0 0 -0.7500 -1.5574 0.0000 C 0 0 0.7500 -1.5574 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 1 1 0 M END > 30 > cycloheptatriene > -2.15 > C1=CC=CC=CC1 > (B) medium $$$$ 1-octyne SciTegic05121109362D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 -0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 3 0 M END > 35 > 1-octyne > -3.66 > CCCCCCC#C > (A) low $$$$ ethylbenzene SciTegic05121109362D 8 8 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 1.0432 -3.5993 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 M END > 40 > ethylbenzene > -2.77 > c1ccccc1CC > (B) medium $$$$ 1,3,5-trimethylbenzene SciTegic05121109362D 9 9 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 1 1 0 8 9 1 0 M END > 45 > 1,3,5-trimethylbenzene > -3.4 > c1c(C)cc(C)cc1C > (A) low $$$$ indane SciTegic05121109362D 9 10 0 0 0 0 999 V2000 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 2 6 1 0 6 7 1 0 1 8 1 0 8 5 2 0 1 9 1 0 9 7 1 0 M END > 50 > indane > -3.04 > c(c(ccc1)CC2)(c1)C2 > (A) low $$$$ isobutylbenzene SciTegic05121109362D 10 10 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 1.3039 -3.7494 0.0000 C 0 0 1.3064 -4.9494 0.0000 C 0 0 2.3421 -3.1476 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 M END > 55 > isobutylbenzene > -4.12 > c1ccccc1CC(C)C > (A) low $$$$ n-hexylbenzene SciTegic05121109362D 12 12 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 1.3039 -3.7494 0.0000 C 0 0 1.3070 -5.2502 0.0000 C 0 0 2.6078 -5.9988 0.0000 C 0 0 2.6109 -7.4996 0.0000 C 0 0 3.6510 -8.0981 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > 60 > n-hexylbenzene > -5.21 > c1ccccc1CCCCCC > (A) low $$$$ bibenzyl SciTegic05121109362D 14 15 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 1.3039 -3.7494 0.0000 C 0 0 1.3070 -5.2502 0.0000 C 0 0 2.6060 -6.0003 0.0000 C 0 0 2.6061 -7.5003 0.0000 C 0 0 1.3071 -8.2503 0.0000 C 0 0 0.0080 -7.5003 0.0000 C 0 0 0.0080 -6.0003 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > 65 > bibenzyl > -4.62 > c1ccccc1CCc2ccccc2 > (A) low $$$$ 1-ethylnaphthalene SciTegic05121109362D 12 13 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -2.3272 3.6028 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 1 1 0 10 11 1 0 11 12 1 0 M END > 70 > 1-ethylnaphthalene > -4.17 > c1ccc2ccccc2c1CC > (A) low $$$$ 1,3-dimethylnaphthalene SciTegic05121109362D 12 13 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 1 1 0 11 12 1 0 M END > 75 > 1,3-dimethylnaphthalene > -4.29 > c1c(C)cc2ccccc2c1C > (A) low $$$$ anthracene SciTegic05121109362D 14 16 0 0 0 0 999 V2000 -1.2989 -0.7501 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 7 12 1 0 12 11 2 0 1 13 1 0 13 5 2 0 1 14 1 0 14 8 2 0 M END > 80 > anthracene > -6.35 > c(c(ccc1)cc(c2ccc3)c3)(c1)c2 > (A) low $$$$ 9,10-dimethylanthracene SciTegic05121109362D 16 18 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 11 1 0 M END > 85 > 9,10-dimethylanthracene > -6.57 > Cc2c1ccccc1c(C)c3ccccc23 > (A) low $$$$ naphthacene SciTegic05121109362D 18 21 0 0 0 0 999 V2000 -0.6089 0.2243 0.0000 C 0 0 -0.6089 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 1.9711 0.2243 0.0000 C 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -3.2050 -1.2660 0.0000 C 0 0 -3.2050 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 4 9 1 0 9 8 2 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 11 16 1 0 16 15 2 0 1 17 1 0 17 5 2 0 1 18 1 0 18 12 2 0 M END > 90 > naphthacene > -8.6 > c(c(cc(c1ccc2)c2)cc(c3ccc4)c4)(c1)c3 > (A) low $$$$ chrysene SciTegic05121109362D 18 21 0 0 0 0 999 V2000 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 17 1 0 17 4 1 0 17 18 2 0 18 1 1 0 M END > 95 > chrysene > -8.06 > c1ccc2ccc3c4ccccc4ccc3c2c1 > (A) low $$$$ 1,7-phenantroline SciTegic05121109362D 14 16 0 0 0 0 999 V2000 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 N 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 N 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 4 1 0 13 14 2 0 14 1 1 0 M END > 100 > 1,7-phenantroline > -2.68 > c1ccc2ccc3nccnc3c2c1 > (B) medium $$$$ 6-aminochrysene SciTegic05121109362D 19 22 0 0 0 0 999 V2000 2.0523 -3.3655 0.0000 N 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 14 1 0 M END > 105 > 6-aminochrysene > -6.2 > Nc3cc2c1ccccc1ccc2c4ccccc34 > (A) low $$$$ 3-methylcholanthrene SciTegic05121109362D 21 25 0 0 0 0 999 V2000 -1.9300 -0.1800 0.0000 C 0 0 -1.3700 1.1800 0.0000 C 0 0 -2.2900 2.3700 0.0000 C 0 0 -3.7800 2.1600 0.0000 C 0 0 -4.3400 0.7600 0.0000 C 0 0 -5.5270 0.5841 0.0000 C 0 0 0.0800 1.3900 0.0000 C 0 0 1.0100 0.2000 0.0000 C 0 0 0.4400 -1.1200 0.0000 C 0 0 1.3700 -2.3400 0.0000 C 0 0 2.8500 -2.1400 0.0000 C 0 0 3.4200 -0.7500 0.0000 C 0 0 4.9100 -0.5400 0.0000 C 0 0 5.4900 0.8300 0.0000 C 0 0 4.5400 2.0000 0.0000 C 0 0 3.0600 1.8000 0.0000 C 0 0 2.5000 0.4100 0.0000 C 0 0 -3.4200 -0.3900 0.0000 C 0 0 -3.6300 -2.0900 0.0000 C 0 0 -2.0400 -2.7400 0.0000 C 0 0 -1.0100 -1.3600 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 8 17 1 0 17 12 1 0 17 16 2 0 1 18 1 0 18 5 2 0 18 19 1 0 19 20 1 0 1 21 1 0 21 9 2 0 21 20 1 0 M END > 110 > 3-methylcholanthrene > -7.92 > c(c(ccc1C)cc(c2ccc3cccc4)c34)(c1CC5)c25 > (A) low $$$$ dibromomethane SciTegic05121109362D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 M END > 115 > dibromomethane > -1.17 > BrCBr > (B) medium $$$$ tetrachloromethane SciTegic05121109362D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 Cl 0 0 1.3000 1.9500 0.0000 Cl 0 0 1.3000 -0.4500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 M END > 120 > tetrachloromethane > -2.31 > ClC(Cl)(Cl)Cl > (B) medium $$$$ 1,2-dichloroethane SciTegic05121109362D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > 125 > 1,2-dichloroethane > -1.06 > ClCCCl > (B) medium $$$$ 1,1,2,2-tetrachloroethane SciTegic05121109362D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 M END > 130 > 1,1,2,2-tetrachloroethane > -1.74 > ClC(Cl)C(Cl)Cl > (B) medium $$$$ 1-chloropropane SciTegic05121109362D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > 135 > 1-chloropropane > -1.47 > CCCCl > (B) medium $$$$ 2-iodopropane SciTegic05121109362D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 I 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 M END > 140 > 2-iodopropane > -2.09 > CC(I)C > (B) medium $$$$ 1,2-dibromopropane SciTegic05121109362D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 2.6000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 M END > 145 > 1,2-dibromopropane > -2.15 > BrCC(Br)C > (B) medium $$$$ 1-bromobutane SciTegic05121109362D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > 150 > 1-bromobutane > -2.37 > BrCCCC > (B) medium $$$$ 2,3-dichlorobutane SciTegic05121109362D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 M END > 155 > 2,3-dichlorobutane > -2.7 > CC(Cl)C(Cl)C > (B) medium $$$$ 1-bromo-3-methylbutane SciTegic05121109362D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 M END > 160 > 1-bromo-3-methylbutane > -2.89 > BrCCC(C)C > (B) medium $$$$ 1-bromooctane SciTegic05121109362D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > 165 > 1-bromooctane > -5.06 > CCCCCCCCBr > (A) low $$$$ 1-bromoheptane SciTegic05121109362D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M END > 171 > 1-bromoheptane > -4.43 > CCCCCCCBr > (A) low $$$$ 1,2-dibromoethylene SciTegic05121109362D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 2 3 3 4 1 0 M END > 176 > 1,2-dibromoethylene > -1.32 > BrC=CBr > (B) medium $$$$ heptachlor SciTegic05121109362D 17 19 0 0 0 0 999 V2000 1.0011 -2.8494 0.0000 Cl 0 0 1.6500 -1.8400 0.0000 C 0 0 2.8100 -1.6100 0.0000 C 0 0 2.8100 -0.4300 0.0000 C 0 0 1.7100 -0.1900 0.0000 C 0 0 1.3000 -0.9000 0.0000 C 0 0 -0.3200 0.0000 0.0000 C 0 0 -1.0900 -0.9204 0.0000 Cl 0 0 -2.2900 -0.8000 0.0000 C 0 0 -1.8000 0.0000 0.0000 C 0 0 -2.9233 0.4222 0.0000 Cl 0 0 0.1000 0.7200 0.0000 C 0 0 0.7968 1.6969 0.0000 Cl 0 0 -0.1500 2.2900 0.0000 C 0 0 -1.2382 2.7958 0.0000 Cl 0 0 0.8084 3.0121 0.0000 Cl 0 0 -2.6915 -1.9308 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 2 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 3 10 11 1 0 10 12 1 0 12 5 1 0 12 13 1 0 12 14 1 0 14 7 1 0 14 15 1 0 14 16 1 0 9 17 1 0 M END > 181 > heptachlor > -6.32 > ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl > (A) low $$$$ hexachlorobutadiene SciTegic05121109362D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 Cl 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Cl 0 0 5.2000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 4 6 1 0 6 7 1 0 6 8 2 3 8 9 1 0 8 10 1 0 M END > 186 > hexachlorobutadiene > -4.91 > ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl > (A) low $$$$ bromobenzene SciTegic05121109362D 7 7 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 M END > 191 > bromobenzene > -2.55 > c1ccccc1Br > (B) medium $$$$ 1-bromo-2-chlorobenzene SciTegic05121109362D 8 8 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 1 1 0 7 8 1 0 M END > 196 > 1-bromo-2-chlorobenzene > -3.19 > c1cccc(Cl)c1Br > (A) low $$$$ 1,3-dibromobenzene SciTegic05121109362D 8 8 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 1 1 0 7 8 1 0 M END > 201 > 1,3-dibromobenzene > -3.54 > c1ccc(Br)cc1Br > (A) low $$$$ 1,2,4-tribromobenzene SciTegic05121109362D 9 9 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Br 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 1 1 0 8 9 1 0 M END > 206 > 1,2,4-tribromobenzene > -4.5 > c1cc(Br)cc(Br)c1Br > (A) low $$$$ pentachlorobenzene SciTegic05121109362D 11 11 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 1 1 0 10 11 1 0 M END > 211 > pentachlorobenzene > -5.65 > c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl > (A) low $$$$ m-difluorobenzene SciTegic05121109362D 8 8 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 F 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 F 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 1 1 0 7 8 1 0 M END > 216 > m-difluorobenzene > -2 > c1ccc(F)cc1F > (B) medium $$$$ 4-chlorobiphenyl SciTegic05121109362D 13 14 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 0.0067 -7.2009 0.0000 Cl 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 M END > 221 > 4-chlorobiphenyl > -5.2 > c1ccccc1c2ccc(Cl)cc2 > (A) low $$$$ 2,4ﾴ-PCB SciTegic05121109362D 14 15 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -2.3380 -3.1546 0.0000 Cl 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 M END > 226 > 2,4ﾴ-PCB > -5.28 > c1cc(Cl)ccc1c2c(Cl)cccc2 > (A) low $$$$ 2,2ﾴ,5-PCB SciTegic05121109362D 15 16 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -2.3380 -3.1546 0.0000 Cl 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 2.3428 -5.8471 0.0000 Cl 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 1 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 8 1 0 M END > 231 > 2,2ﾴ,5-PCB > -6.02 > c1cccc(Cl)c1c2c(Cl)ccc(Cl)c2 > (A) low $$$$ 2ﾴ,3,4-PCB SciTegic05121109362D 15 16 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -2.3380 -3.1546 0.0000 Cl 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 1 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 9 1 0 M END > 236 > 2ﾴ,3,4-PCB > -6.29 > c1cc(Cl)c(Cl)cc1c2c(Cl)cccc2 > (A) low $$$$ 2,3,4,5-PCB SciTegic05121109362D 16 17 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -2.3380 -3.1546 0.0000 Cl 0 0 -1.2955 -5.2529 0.0000 C 0 0 -2.3337 -5.8546 0.0000 Cl 0 0 0.0048 -6.0009 0.0000 C 0 0 0.0067 -7.2009 0.0000 Cl 0 0 1.3026 -5.2488 0.0000 C 0 0 2.3428 -5.8471 0.0000 Cl 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 7 1 0 M END > 241 > 2,3,4,5-PCB > -7.16 > c1ccccc1c2c(Cl)c(Cl)c(Cl)c(Cl)c2 > (A) low $$$$ 2,2ﾴ,5,6ﾴ-PCB SciTegic05121109362D 16 17 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -2.3380 -3.1546 0.0000 Cl 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 2.3385 -3.1472 0.0000 Cl 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 1 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 M END > 246 > 2,2ﾴ,5,6ﾴ-PCB > -6.8 > c1c(Cl)ccc(Cl)c1c2c(Cl)cccc2Cl > (A) low $$$$ 2,2ﾴ,3,4,5ﾴ-PCB SciTegic05121109362D 17 18 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -2.3380 -3.1546 0.0000 Cl 0 0 -1.2955 -5.2529 0.0000 C 0 0 -2.3337 -5.8546 0.0000 Cl 0 0 0.0048 -6.0009 0.0000 C 0 0 0.0067 -7.2009 0.0000 Cl 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 1 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 9 1 0 M END > 251 > 2,2ﾴ,3,4,5ﾴ-PCB > -7.91 > c1c(Cl)ccc(Cl)c1c2c(Cl)c(Cl)c(Cl)cc2 > (A) low $$$$ 2,3,4,5,6-PCB SciTegic05121109362D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 2 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > 256 > 2,3,4,5,6-PCB > -7.92 > Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1c2ccccc2 > (A) low $$$$ 2,2ﾴ,3,4,5,5ﾴ-PCB SciTegic05121109362D 18 19 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -2.3380 -3.1546 0.0000 Cl 0 0 -1.2955 -5.2529 0.0000 C 0 0 -2.3337 -5.8546 0.0000 Cl 0 0 0.0048 -6.0009 0.0000 C 0 0 0.0067 -7.2009 0.0000 Cl 0 0 1.3026 -5.2488 0.0000 C 0 0 2.3428 -5.8471 0.0000 Cl 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 1 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 9 1 0 M END > 261 > 2,2ﾴ,3,4,5,5ﾴ-PCB > -7.68 > c1c(Cl)ccc(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2 > (A) low $$$$ 2,2ﾴ,3,3ﾴ,4,4ﾴ-PCB SciTegic05121109362D 18 19 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -2.3380 -3.1546 0.0000 Cl 0 0 -1.2955 -5.2529 0.0000 C 0 0 -2.3337 -5.8546 0.0000 Cl 0 0 0.0048 -6.0009 0.0000 C 0 0 0.0067 -7.2009 0.0000 Cl 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 1 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 10 1 0 M END > 266 > 2,2ﾴ,3,3ﾴ,4,4ﾴ-PCB > -8.01 > c1cc(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)cc2 > (A) low $$$$ 2,2ﾴ,3,3ﾴ,5,5ﾴ,6,6ﾴ-PCB SciTegic05121109362D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -2.3380 -3.1546 0.0000 Cl 0 0 -1.2955 -5.2529 0.0000 C 0 0 -2.3337 -5.8546 0.0000 Cl 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 2.3428 -5.8471 0.0000 Cl 0 0 1.3002 -3.7488 0.0000 C 0 0 2.3385 -3.1472 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 11 1 0 19 20 1 0 M END > 271 > 2,2ﾴ,3,3ﾴ,5,5ﾴ,6,6ﾴ-PCB > -9.15 > Clc1c(Cl)cc(Cl)c(Cl)c1c2c(Cl)c(Cl)cc(Cl)c2Cl > (A) low $$$$ p,pﾴ-DDD SciTegic05121109362D 18 19 0 0 0 0 999 V2000 4.9372 -1.3609 0.0000 Cl 0 0 3.8999 -0.7576 0.0000 C 0 0 3.9040 0.4424 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 2.5806 -7.2040 0.0000 Cl 0 0 1.2883 -5.2495 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 M END > 276 > p,pﾴ-DDD > -7.2 > ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 > (A) low $$$$ 2-bromonaphthalene SciTegic05121109362D 11 12 0 0 0 0 999 V2000 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 Br 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 7 1 0 7 8 2 0 8 9 1 0 1 10 1 0 10 9 2 0 1 11 1 0 11 5 2 0 M END > 281 > 2-bromonaphthalene > -4.4 > c(c(ccc1Br)ccc2)(c2)c1 > (A) low $$$$ 2-pentanol SciTegic05121109362D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 M END > 286 > 2-pentanol > -0.29 > CCCC(O)C > (C) high $$$$ 2,2-dimethyl-1-propanol SciTegic05121109362D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.6391 -0.6002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 M END > 291 > 2,2-dimethyl-1-propanol > -0.4 > OCC(C)(C)C > (C) high $$$$ 2,3-dimethylbutanol SciTegic05121109362D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 M END > 296 > 2,3-dimethylbutanol > -0.39 > CC(C)C(C)CO > (C) high $$$$ 4-methyl-1-pentanol SciTegic05121109362D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > 301 > 4-methyl-1-pentanol > -1.14 > CC(C)CCCO > (B) medium $$$$ 3,3-dimethyl-2-butanol SciTegic05121109362D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.6391 -0.6002 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 2 7 1 0 M END > 306 > 3,3-dimethyl-2-butanol > -0.62 > OC(C(C)(C)C)C > (C) high $$$$ 2-heptanol SciTegic05121109362D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 8 1 0 M END > 311 > 2-heptanol > -1.55 > OC(CCCCC)C > (B) medium $$$$ 2,4-dimethyl-1-pentanol SciTegic05121109362D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 M END > 316 > 2,4-dimethyl-1-pentanol > -1.6 > OCC(C)CC(C)C > (B) medium $$$$ 2,4-dimethyl-3-pentanol SciTegic05121109362D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6391 -0.6002 0.0000 O 0 0 2.6000 -1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 M END > 321 > 2,4-dimethyl-3-pentanol > -1.22 > CC(C)C(O)(C)CC > (B) medium $$$$ 2,3,3-trimethyl-2-butanol SciTegic05121109362D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.6391 -0.6002 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 M END > 326 > 2,3,3-trimethyl-2-butanol > -0.72 > CC(O)(C)C(C)(C)C > (C) high $$$$ 3-methyl-3-heptanol SciTegic05121109362D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 1.5608 -0.6002 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > 331 > 3-methyl-3-heptanol > -1.6 > CCC(C)(O)CCCC > (B) medium $$$$ 1-decanol SciTegic05121109362D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > 336 > 1-decanol > -3.63 > OCCCCCCCCCC > (A) low $$$$ p-methylbenzyl_alcohol SciTegic05121109362D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 3 9 1 0 9 7 2 0 M END > 341 > p-methylbenzyl_alcohol > -1.2 > OCc(ccc(c1)C)c1 > (B) medium $$$$ 1,2-benzenediol SciTegic05121109362D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 2 8 1 0 8 7 2 0 M END > 346 > 1,2-benzenediol > 0.62 > Oc(c(O)ccc1)c1 > (C) high $$$$ m-cresol SciTegic05121109362D 8 8 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 1 1 0 7 8 1 0 M END > 351 > m-cresol > -0.68 > c1ccc(C)cc1O > (C) high $$$$ thymol SciTegic05121109362D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 2.5972 1.5031 0.0000 C 0 0 2.5955 2.7031 0.0000 C 0 0 3.6375 0.9049 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 3 8 1 0 8 9 1 0 8 10 1 0 2 11 1 0 11 6 2 0 M END > 356 > thymol > -2.22 > Oc(c(ccc1C)C(C)C)c1 > (B) medium $$$$ 2-naphthol SciTegic05121109362D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 5 10 1 0 10 9 2 0 2 11 1 0 11 6 2 0 M END > 361 > 2-naphthol > -2.28 > Oc(ccc(c1ccc2)c2)c1 > (B) medium $$$$ butanal SciTegic05121109362D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 M END > 366 > butanal > -0.01 > CCCC=O > (C) high $$$$ nonanal SciTegic05121109362D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > 371 > nonanal > -3.17 > O=CCCCCCCCC > (A) low $$$$ furfural SciTegic05121109362D 7 7 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 3 7 2 3 7 6 1 0 M END > 376 > furfural > -0.1 > O=CC(OC=C1)=C1 > (C) high $$$$ cyclohexanone SciTegic05121109362D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 7 1 0 7 6 1 0 M END > 381 > cyclohexanone > -0.6 > O=C(CCCC1)C1 > (C) high $$$$ 2-nonanone SciTegic05121109362D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 M END > 386 > 2-nonanone > -2.58 > O=C(CCCCCCC)C > (B) medium $$$$ 2,5-cyclohexadiene-1,4-dione SciTegic05121109362D 8 8 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 2.3383 -1.3500 0.0000 O 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 1 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 1 1 0 M END > 391 > 2,5-cyclohexadiene-1,4-dione > -0.99 > C1(=O)C=CC(=O)C=C1 > (C) high $$$$ benzophenone SciTegic05121109362D 14 15 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 3 8 1 0 8 7 2 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 9 14 1 0 14 13 2 0 M END > 396 > benzophenone > -3.12 > O=C(c(cccc1)c1)c(cccc2)c2 > (A) low $$$$ succinic_acid SciTegic05121109362D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > 401 > succinic_acid > -0.2 > O=C(O)CCC(=O)O > (C) high $$$$ caprinic_acid SciTegic05121109362D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 O 0 0 11.6999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > 406 > caprinic_acid > -3.44 > CCCCCCCCCC(=O)O > (A) low $$$$ m-toluic_acid SciTegic05121109362D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 4 10 1 0 10 8 2 0 M END > 411 > m-toluic_acid > -2.14 > O=C(O)c(cccc1C)c1 > (B) medium $$$$ cinnamic_acid SciTegic05121109362D 11 11 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 6 11 1 0 11 10 2 0 M END > 416 > cinnamic_acid > -2.48 > O=C(O)C=Cc(cccc1)c1 > (B) medium $$$$ 1-naphthaceneacetic_acid SciTegic05121109362D 14 15 0 0 0 0 999 V2000 2.6028 -4.9467 0.0000 O 0 0 2.6003 -3.7467 0.0000 C 0 0 3.6385 -3.1449 0.0000 O 0 0 1.2995 -2.9981 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 7 11 2 0 11 12 1 0 6 13 1 0 13 10 2 0 5 14 1 0 14 12 2 0 M END > 421 > 1-naphthaceneacetic_acid > -2.65 > O=C(O)Cc(c(c(ccc1)cc2)c1)c2 > (B) medium $$$$ diphenylacetic_acid SciTegic05121109362D 16 17 0 0 0 0 999 V2000 4.9372 -1.3609 0.0000 O 0 0 3.8999 -0.7576 0.0000 C 0 0 3.9040 0.4424 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 5 10 1 0 10 9 2 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 11 16 1 0 16 15 2 0 M END > 426 > diphenylacetic_acid > -3.22 > O=C(O)C(c(cccc1)c1)c(cccc2)c2 > (A) low $$$$ tetradecanoic_acid SciTegic05121109362D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 17.9393 0.1503 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > 431 > tetradecanoic_acid > -5.33 > O=C(O)CCCCCCCCCCCCC > (A) low $$$$ ethyl_formate SciTegic05121109362D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > 436 > ethyl_formate > 0.15 > O=COCC > (C) high $$$$ ethyl_propionate SciTegic05121109362D 7 6 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 M END > 441 > ethyl_propionate > -0.66 > O=C(OCC)CC > (C) high $$$$ ethyl_butyrate SciTegic05121109362D 8 7 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 M END > 446 > ethyl_butyrate > -1.28 > O=C(OCC)CCC > (B) medium $$$$ propyl_butyrate SciTegic05121109362D 9 8 0 0 0 0 999 V2000 5.2000 -1.2000 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 7 1 0 7 8 1 0 8 9 1 0 M END > 451 > propyl_butyrate > -1.92 > O=C(OCCC)CCC > (B) medium $$$$ ethyl_capronate SciTegic05121109362D 10 9 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > 456 > ethyl_capronate > -2.31 > O=C(OCC)CCCCC > (B) medium $$$$ ethyl_nonanoate SciTegic05121109362D 13 12 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.0393 0.5997 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > 461 > ethyl_nonanoate > -3.8 > O=C(OCC)CCCCCCCC > (A) low $$$$ methyl_benzoate SciTegic05121109362D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 3.6331 -3.6060 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 5 10 1 0 10 9 2 0 M END > 466 > methyl_benzoate > -1.85 > O=C(OC)c(cccc1)c1 > (B) medium $$$$ dibutyl_phthalate SciTegic05121109362D 20 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1877 -7.2109 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 C 0 0 3.6375 0.9049 0.0000 O 0 0 2.5951 3.0039 0.0000 O 0 0 3.8933 3.7570 0.0000 C 0 0 3.8912 5.2578 0.0000 C 0 0 5.1894 6.0109 0.0000 C 0 0 5.1876 7.2109 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 1 0 20 12 2 0 M END > 471 > dibutyl_phthalate > -4.4 > O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1 > (A) low $$$$ diethyl_ether SciTegic05121109362D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > 476 > diethyl_ether > -0.09 > CCOCC > (C) high $$$$ methyl_t-butyl_ether SciTegic05121109362D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.6391 -0.6002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 M END > 481 > methyl_t-butyl_ether > -0.24 > COC(C)(C)C > (C) high $$$$ propyl_isopropyl_ether SciTegic05121109362D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 M END > 486 > propyl_isopropyl_ether > -1.34 > CCCOC(C)C > (B) medium $$$$ anisole SciTegic05121109362D 8 8 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 O 0 0 1.0432 -3.5993 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 M END > 491 > anisole > -1.85 > c1ccccc1OC > (B) medium $$$$ styrene_oxide SciTegic05121109362D 9 10 0 0 0 0 999 V2000 4.0197 -1.4569 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.2676 -2.7548 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 3 8 1 0 8 7 2 0 1 9 1 0 9 2 1 0 M END > 496 > styrene_oxide > -1.6 > O(C1c(cccc2)c2)C1 > (B) medium $$$$ 2-butoxyethanol SciTegic05121109362D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M END > 501 > 2-butoxyethanol > -0.42 > CCCCOCCO > (C) high $$$$ hydrocortisone SciTegic05121109362D 26 29 0 0 0 0 999 V2000 4.5927 4.4532 0.0000 O 0 0 4.5993 3.2532 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2.2469 3.1060 0.0000 O 0 0 2.0440 1.7885 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -1.4997 2.3811 0.0000 O 0 0 0.8212 -1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 1.0061 1.1862 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 5.9034 2.5103 0.0000 C 0 0 6.9395 3.1157 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 10 15 1 0 9 16 1 0 16 14 1 0 9 17 1 0 8 18 1 0 18 19 1 0 7 20 1 0 20 15 1 0 6 21 1 0 5 22 1 0 22 18 1 0 5 23 1 0 3 24 1 0 24 21 1 0 2 25 1 0 25 26 1 0 M END > 506 > hydrocortisone > -2.97 > O=C(C(O)(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3O)C2)C4)(C3)C)C4)CO > (B) medium $$$$ prednisolone_acetate SciTegic05121109362D 29 32 0 0 0 0 999 V2000 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -1.8432 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2.2469 3.1060 0.0000 O 0 0 4.5993 3.2532 0.0000 C 0 0 4.5927 4.4532 0.0000 O 0 0 5.9034 2.5103 0.0000 C 0 0 7.1993 3.2675 0.0000 O 0 0 8.5033 2.5246 0.0000 C 0 0 9.5395 3.1300 0.0000 O 0 0 8.5099 1.3246 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 1.0061 1.1862 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -1.4997 2.3811 0.0000 O 0 0 -0.4380 0.3285 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 11 20 1 0 20 8 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 7 1 0 25 26 1 0 26 4 1 0 26 27 1 0 26 28 1 0 28 29 2 3 29 2 1 0 M END > 511 > prednisolone_acetate > -4.37 > O=C1C=C2CCC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC(O)C3C2(C)C=C1 > (A) low $$$$ deoxycorticosterone SciTegic05121109362D 24 27 0 0 0 0 999 V2000 -4.1792 -0.4015 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -2.9382 -2.5732 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 2.2604 4.6358 0.0000 O 0 0 4.5988 4.7911 0.0000 C 0 0 4.5969 5.9911 0.0000 O 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 12 17 1 0 17 9 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 8 1 0 21 22 1 0 22 5 1 0 22 23 1 0 22 24 1 0 24 1 1 0 M END > 516 > deoxycorticosterone > -3.75 > C1C(=O)C=C2CCC3C4CCC(C(=O)CO)C4(C)CCC3C2(C)C1 > (A) low $$$$ fludrocortisone SciTegic05121109362D 27 30 0 0 0 0 999 V2000 2.0413 2.9885 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -1.4997 2.3811 0.0000 O 0 0 -0.4380 0.3285 0.0000 C 0 0 -1.4801 0.9235 0.0000 F 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -2.7111 -0.9954 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.3384 1.3372 0.0000 O 0 0 4.5993 3.2532 0.0000 C 0 0 4.5927 4.4532 0.0000 O 0 0 5.9034 2.5103 0.0000 C 0 0 6.9395 3.1157 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 11 1 0 17 6 1 0 17 18 1 0 8 19 1 0 19 2 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 M END > 521 > fludrocortisone > -3.43 > CC12CC(O)C3(F)C(CCC4=CC(=O)CCC43C)C2CCC1(O)C(=O)CO > (A) low $$$$ salicylic_acid SciTegic05121109362D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 4 10 1 0 10 9 2 0 M END > 526 > salicylic_acid > -1.82 > O=C(O)c(c(O)ccc1)c1 > (B) medium $$$$ ethyl-p-hydroxybenzoate SciTegic05121109362D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 6 12 1 0 12 11 2 0 M END > 531 > ethyl-p-hydroxybenzoate > -2.35 > O=C(OCC)c(ccc(O)c1)c1 > (B) medium $$$$ 2-chlorophenol SciTegic05121109362D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 3 7 1 0 2 8 1 0 8 6 2 0 M END > 536 > 2-chlorophenol > -1.06 > Oc(c(ccc1)Cl)c1 > (B) medium $$$$ 2,4,6-trichlorophenol SciTegic05121109362D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 9 10 1 0 M END > 541 > 2,4,6-trichlorophenol > -2.34 > Clc1cc(Cl)cc(Cl)c1O > (B) medium $$$$ p-chlorobenzoic_acid SciTegic05121109362D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 4 10 1 0 10 8 2 0 M END > 546 > p-chlorobenzoic_acid > -3.31 > O=C(O)c(ccc(c1)Cl)c1 > (A) low $$$$ dieldrin SciTegic05121109362D 19 23 0 0 0 0 999 V2000 -3.9577 -1.6696 0.0000 Cl 0 0 -2.9300 -1.0500 0.0000 C 0 0 -2.4600 -0.2600 0.0000 C 0 0 -3.6599 -0.2729 0.0000 Cl 0 0 -0.7200 0.3500 0.0000 C 0 0 -0.0832 1.3671 0.0000 Cl 0 0 0.7200 -0.4500 0.0000 C 0 0 2.5000 0.2700 0.0000 C 0 0 2.2100 1.7700 0.0000 C 0 0 2.1100 -0.4300 0.0000 C 0 0 3.6300 -1.1300 0.0000 C 0 0 4.9100 -2.3500 0.0000 O 0 0 4.0300 -0.5100 0.0000 C 0 0 0.3000 -1.0800 0.0000 C 0 0 -1.1200 -0.2600 0.0000 C 0 0 -1.7364 -1.2896 0.0000 Cl 0 0 -0.9900 1.8000 0.0000 C 0 0 0.1305 2.2294 0.0000 Cl 0 0 -1.8686 2.6173 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 13 11 1 0 10 14 1 0 14 7 1 0 14 15 1 0 15 2 1 0 15 16 1 0 15 17 1 0 17 5 1 0 17 18 1 0 17 19 1 0 M END > 551 > dieldrin > -6.29 > ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl > (A) low $$$$ hexylamine SciTegic05121109362D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > 556 > hexylamine > -1.1 > CCCCCCN > (B) medium $$$$ n-octylamine SciTegic05121109362D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > 561 > n-octylamine > -2.75 > CCCCCCCCN > (B) medium $$$$ N-methylaniline SciTegic05121109362D 8 8 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 M END > 566 > N-methylaniline > -1.28 > c1ccccc1NC > (B) medium $$$$ N,N-dimethylaniline SciTegic05121109362D 9 9 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 C 0 0 -1.0351 -3.6026 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 M END > 571 > N,N-dimethylaniline > -1.92 > c1ccccc1N(C)C > (B) medium $$$$ 1-naphthylamine SciTegic05121109362D 11 12 0 0 0 0 999 V2000 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 2 7 1 0 7 8 2 0 8 9 1 0 1 10 1 0 10 9 2 0 1 11 1 0 11 6 2 0 M END > 576 > 1-naphthylamine > -1.92 > c(c(c(N)cc1)ccc2)(c2)c1 > (B) medium $$$$ 2,5-dimethylpyridine SciTegic05121109362D 8 8 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 1 1 0 M END > 581 > 2,5-dimethylpyridine > 0.4 > c1c(C)ccc(C)n1 > (C) high $$$$ isoquinoline SciTegic05121109362D 10 11 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 1 1 0 M END > 586 > isoquinoline > -1.45 > c1ccc2cnccc2c1 > (B) medium $$$$ nicotinic_acid SciTegic05121109362D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 4 9 1 0 9 8 2 0 M END > 591 > nicotinic_acid > -0.84 > O=C(O)c(cccn1)c1 > (C) high $$$$ 2,6-dimethyl-4-pyrimidinamine SciTegic05121109362D 9 9 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 1 1 0 8 9 1 0 M END > 596 > 2,6-dimethyl-4-pyrimidinamine > -1.28 > n1c(C)nc(N)cc1C > (B) medium $$$$ pyrrole SciTegic05121109362D 6 6 0 0 0 0 999 V2000 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.3378 -1.8413 0.0000 H 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 5 6 1 0 M END > 601 > pyrrole > -0.17 > c1cccn1(H) > (C) high $$$$ 2-mercaptobenzothiazole SciTegic05121109362D 10 11 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 S 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 2 8 1 0 8 7 2 0 1 9 2 3 9 4 1 0 9 10 1 0 M END > 606 > 2-mercaptobenzothiazole > -3.18 > N(c(c(S1)ccc2)c2)=C1S > (A) low $$$$ 6-hydroxyquinoline SciTegic05121109362D 11 12 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 1 1 0 M END > 611 > 6-hydroxyquinoline > -2.16 > c1c(O)cc2cccnc2c1 > (B) medium $$$$ metharbital SciTegic05121109362D 14 14 0 0 0 0 999 V2000 2.5630 1.2216 0.0000 C 0 0 2.5625 0.0216 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2628 -2.2303 0.0000 C 0 0 2.3015 -2.8311 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 3 1 0 13 14 2 0 M END > 616 > metharbital > -2.23 > CCC1(CC)C(=O)NC(=O)N(C)C1=O > (B) medium $$$$ atropine SciTegic05121109362D 21 23 0 0 0 0 999 V2000 -0.8449 -1.3431 0.0000 O 0 0 -1.4451 -0.3040 0.0000 C 0 0 -0.6945 0.9957 0.0000 O 0 0 0.8105 0.9966 0.0000 C 0 0 1.6078 2.3386 0.0000 C 0 0 3.2023 2.3386 0.0000 C 0 0 3.9597 0.9966 0.0000 N 0 0 3.1624 -0.3721 0.0000 C 0 0 2.2057 0.1595 0.0000 C 0 0 5.1597 0.9966 0.0000 C 0 0 2.2057 1.9134 0.0000 C 0 0 1.5812 -0.3721 0.0000 C 0 0 -2.9459 -0.3047 0.0000 C 0 0 -3.6965 -1.6043 0.0000 C 0 0 -5.1965 -1.6073 0.0000 C 0 0 -5.9441 -2.9077 0.0000 C 0 0 -5.1916 -4.2053 0.0000 C 0 0 -3.6916 -4.2025 0.0000 C 0 0 -2.9441 -2.9021 0.0000 C 0 0 -3.6939 0.9965 0.0000 C 0 0 -3.0926 2.0350 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 6 11 1 0 11 9 1 0 4 12 1 0 12 8 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 14 19 1 0 19 18 2 0 13 20 1 0 20 21 1 0 M END > 621 > atropine > -2.12 > O=C(OC(CC(N(C1C2)C)C2)C1)C(c(cccc3)c3)CO > (B) medium $$$$ furosemide SciTegic05121109362D 21 22 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6384 -0.9011 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 -1.0351 3.6026 0.0000 O 0 0 1.0432 3.5994 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.5517 0.8722 0.0000 C 0 0 -7.5554 1.9869 0.0000 C 0 0 -6.8054 3.2859 0.0000 C 0 0 -5.3382 2.9741 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 7 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 14 1 0 11 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 M END > 626 > furosemide > -3.66 > NS(=O)(=O)c2cc(C(O)=O)c(NCc1ccco1)cc2Cl > (A) low $$$$ amobarbital SciTegic05121109362D 16 16 0 0 0 0 999 V2000 3.6026 -0.5776 0.0000 C 0 0 2.5629 0.0216 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2626 -2.2300 0.0000 C 0 0 2.5235 -3.0440 0.0000 C 0 0 2.4499 -4.5430 0.0000 C 0 0 3.4581 -5.1939 0.0000 C 0 0 1.3823 -5.0910 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 3 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 3 1 0 15 16 2 0 M END > 631 > amobarbital > -2.57 > CCC1(CCC(C)C)C(=O)NC(=O)NC1=O > (B) medium $$$$ perphenazine SciTegic05121109362D 27 30 0 0 0 0 999 V2000 8.8927 8.0176 0.0000 O 0 0 7.8467 7.4296 0.0000 C 0 0 6.5551 8.1941 0.0000 C 0 0 5.2468 7.4587 0.0000 N 0 0 3.9549 8.2209 0.0000 C 0 0 2.6489 7.4832 0.0000 C 0 0 2.6346 5.9832 0.0000 N 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 Cl 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 3.9266 5.2210 0.0000 C 0 0 5.2327 5.9587 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 11 1 0 25 19 1 0 7 26 1 0 26 27 1 0 27 4 1 0 M END > 636 > perphenazine > -4.16 > OCCN4CCN(CCCN2c1ccccc1Sc3ccc(Cl)cc23)CC4 > (A) low $$$$ acetazoleamide SciTegic05121109362D 13 13 0 0 0 0 999 V2000 -0.1779 -3.7398 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 1.7191 -4.5887 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.6384 0.8573 0.0000 S 0 0 -2.8887 2.0309 0.0000 O 0 0 -3.5300 0.0540 0.0000 O 0 0 -3.7799 1.2275 0.0000 N 0 0 -0.7500 -1.0323 0.0000 S 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 8 13 1 0 13 5 1 0 M END > 641 > acetazoleamide > -2.36 > CC(=O)Nc1nnc(S(=O)(=O)N)s1 > (B) medium $$$$ arecoline SciTegic05121109362D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 O 0 0 -3.6331 -3.6061 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 6 11 1 0 11 2 1 0 M END > 646 > arecoline > 0.81 > CN1CCC=C(C(=O)OC)C1 > (C) high $$$$ probarbital SciTegic05121109362D 14 14 0 0 0 0 999 V2000 1.7710 -2.1532 0.0000 C 0 0 1.0000 -3.0728 0.0000 C 0 0 2.9528 -2.3614 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 2.5629 0.0216 0.0000 C 0 0 3.6026 -0.5776 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 1 3 1 0 1 4 1 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 4 1 0 13 14 2 0 M END > 651 > probarbital > -2.21 > C(C)(C)C1(CC)C(=O)NC(=O)NC1(=O) > (B) medium $$$$ sulfamethoxypyridazine SciTegic05121109362D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 S 0 0 -3.8969 -0.4545 0.0000 O 0 0 -2.8588 0.1471 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4978 0.7405 0.0000 C 0 0 -7.7984 1.4878 0.0000 C 0 0 -7.8015 2.9878 0.0000 C 0 0 -8.8420 3.5857 0.0000 N 0 0 -6.5040 3.7405 0.0000 C 0 0 -5.2034 2.9932 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 6 18 1 0 18 19 2 0 19 3 1 0 M END > 656 > sulfamethoxypyridazine > -3.28 > COc2ccc(NS(=O)(=O)c1ccc(N)cc1)nn2 > (A) low $$$$ disulfiram SciTegic05121109362D 16 15 0 0 0 0 999 V2000 9.0999 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 S 0 0 6.5000 0.7500 0.0000 S 0 0 5.2000 0.0000 0.0000 S 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.5969 -1.5008 0.0000 C 0 0 1.5568 -2.0994 0.0000 C 0 0 3.9000 1.9500 0.0000 S 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 9.1030 2.2508 0.0000 C 0 0 10.1431 2.8494 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 1 0 6 12 2 0 1 13 1 0 13 14 1 0 1 15 1 0 15 16 1 0 M END > 662 > disulfiram > -4.86 > N(C(=S)SSC(N(CC)CC)=S)(CC)CC > (A) low $$$$ griseofulvin SciTegic05121109362D 24 26 0 0 0 0 999 V2000 1.2311 -3.8686 0.0000 C 0 0 1.0360 -2.6846 0.0000 O 0 0 2.1958 -1.7324 0.0000 C 0 0 3.5858 -2.2562 0.0000 C 0 0 4.8146 -1.3295 0.0000 C 0 0 5.9339 -1.7622 0.0000 O 0 0 4.5325 0.1612 0.0000 C 0 0 3.1426 0.7051 0.0000 C 0 0 2.9647 1.8918 0.0000 C 0 0 1.9742 -0.2216 0.0000 C 0 0 1.0878 -1.4303 0.0000 O 0 0 -0.3022 -0.9669 0.0000 C 0 0 -1.6519 -1.7324 0.0000 C 0 0 -1.6597 -2.9324 0.0000 Cl 0 0 -2.9613 -0.9669 0.0000 C 0 0 -4.2709 -1.7002 0.0000 O 0 0 -5.3024 -1.0870 0.0000 C 0 0 -2.9613 0.5036 0.0000 C 0 0 -1.6519 1.2490 0.0000 C 0 0 -1.6743 2.7497 0.0000 O 0 0 -2.7221 3.3347 0.0000 C 0 0 -0.3022 0.5036 0.0000 C 0 0 1.0878 0.9468 0.0000 C 0 0 1.4500 2.0908 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 3 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 15 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 2 0 22 12 1 0 22 23 1 0 23 10 1 0 23 24 2 0 M END > 667 > griseofulvin > -4.61 > COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O > (A) low $$$$ sulfamethiazole SciTegic05121109362D 17 18 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 S 0 0 1.0394 -3.6005 0.0000 O 0 0 0.0006 -4.2008 0.0000 O 0 0 -1.2993 -3.7521 0.0000 N 0 0 -1.2993 -5.2529 0.0000 C 0 0 -2.5110 -6.1152 0.0000 N 0 0 -2.0445 -7.5408 0.0000 N 0 0 -0.5445 -7.5378 0.0000 C 0 0 0.1628 -8.5071 0.0000 C 0 0 -0.0840 -6.1102 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 12 1 0 M END > 672 > sulfamethiazole > -2.41 > c1cc(N)ccc1S(=O)(=O)Nc2nnc(C)s2 > (B) medium $$$$ brucine SciTegic05121109362D 29 35 0 0 0 0 999 V2000 0.3112 -3.8041 0.0000 O 0 0 0.9200 -2.7700 0.0000 C 0 0 0.2600 -1.4900 0.0000 N 0 0 -1.2800 -1.0200 0.0000 C 0 0 -1.2800 0.5600 0.0000 C 0 0 0.3100 0.8800 0.0000 C 0 0 1.0300 2.1600 0.0000 C 0 0 0.1100 3.2600 0.0000 N 0 0 -1.2000 2.7200 0.0000 C 0 0 3.1200 3.6500 0.0000 C 0 0 4.4400 1.0300 0.0000 C 0 0 3.1500 0.8500 0.0000 C 0 0 2.3900 -0.3200 0.0000 C 0 0 3.0600 -1.5200 0.0000 C 0 0 4.3800 -1.8100 0.0000 O 0 0 5.4100 -0.9900 0.0000 C 0 0 5.4200 0.2600 0.0000 C 0 0 2.4300 2.1200 0.0000 C 0 0 -1.0700 1.2400 0.0000 C 0 0 -2.7100 1.4100 0.0000 C 0 0 -4.1500 0.5600 0.0000 C 0 0 -5.4367 1.3396 0.0000 O 0 0 -5.4127 2.5393 0.0000 C 0 0 -4.1500 -1.0200 0.0000 C 0 0 -5.4451 -1.7836 0.0000 O 0 0 -5.4352 -2.9836 0.0000 C 0 0 -2.7100 -1.8500 0.0000 C 0 0 0.9400 -0.2400 0.0000 C 0 0 2.3300 -2.8200 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 17 2 3 17 16 1 0 7 18 1 0 18 12 1 0 6 19 1 0 19 9 1 0 5 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 4 27 1 0 27 24 2 0 3 28 1 0 28 6 1 0 28 13 1 0 2 29 1 0 29 14 1 0 M END > 677 > brucine > -2.09 > O=C(N(c(c(C1(C(N(C2)CC(C3C4C5OC6)=C6)C3)C2)cc(OC)c7OC)c7)C14)C5 > (B) medium $$$$ sulfaphenazole SciTegic05121109362D 22 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 -2.5998 3.0012 0.0000 N 0 0 -3.8995 3.7516 0.0000 C 0 0 -5.2496 3.1278 0.0000 C 0 0 -6.2556 4.2405 0.0000 C 0 0 -5.5083 5.5410 0.0000 N 0 0 -4.0404 5.2322 0.0000 N 0 0 -2.9213 6.2320 0.0000 C 0 0 -1.4690 5.8779 0.0000 C 0 0 -0.4333 6.9630 0.0000 C 0 0 -0.8551 8.4024 0.0000 C 0 0 -2.3127 8.7569 0.0000 C 0 0 -3.3484 7.6719 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > 682 > sulfaphenazole > -2.32 > Nc1ccc(cc1)S(=O)(=O)Nc2ccnn2c3ccccc3 > (B) medium $$$$ sulfamethoxazole SciTegic05121109362D 17 18 0 0 0 0 999 V2000 5.9986 -6.6363 0.0000 C 0 0 5.5083 -5.5410 0.0000 C 0 0 4.0404 -5.2322 0.0000 C 0 0 3.8995 -3.7516 0.0000 C 0 0 2.5997 -3.0012 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6378 -0.9001 0.0000 O 0 0 3.6383 -2.0999 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.2496 -3.1278 0.0000 N 0 0 6.2556 -4.2405 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 4 16 2 0 16 17 1 0 17 2 1 0 M END > 687 > sulfamethoxazole > -2.62 > Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 > (B) medium $$$$ sulfamethomidine SciTegic05121109362D 20 21 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 S 0 0 1.0394 -3.6005 0.0000 O 0 0 0.0006 -4.2008 0.0000 O 0 0 -1.2993 -3.7521 0.0000 N 0 0 -1.2993 -5.2529 0.0000 C 0 0 -2.5968 -6.0056 0.0000 N 0 0 -2.5937 -7.5056 0.0000 C 0 0 -3.6317 -8.1077 0.0000 C 0 0 -1.2931 -8.2530 0.0000 N 0 0 0.0044 -7.5003 0.0000 C 0 0 1.3072 -8.2454 0.0000 O 0 0 2.3443 -7.6418 0.0000 C 0 0 0.0013 -6.0003 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 2 0 20 12 1 0 M END > 692 > sulfamethomidine > -2.54 > c1cc(N)ccc1S(=O)(=O)Nc2nc(C)nc(OC)c2 > (B) medium $$$$ oxycarboxin SciTegic05121109362D 18 19 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.3039 -3.7494 0.0000 C 0 0 2.3421 -3.1476 0.0000 O 0 0 1.3070 -5.2502 0.0000 C 0 0 0.0080 -6.0003 0.0000 C 0 0 -1.0313 -5.4004 0.0000 C 0 0 0.0080 -7.5003 0.0000 O 0 0 1.3071 -8.2503 0.0000 C 0 0 2.6061 -7.5003 0.0000 C 0 0 2.6060 -6.0003 0.0000 S 0 0 2.5777 -4.8006 0.0000 O 0 0 3.6309 -6.6245 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 10 1 0 16 17 2 0 16 18 2 0 M END > 697 > oxycarboxin > -2.43 > c1ccccc1NC(=O)C2=C(C)OCCS2(=O)=O > (B) medium $$$$ ketoprofen SciTegic05121109362D 19 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.6331 -3.6061 0.0000 O 0 0 -1.5548 -3.6021 0.0000 O 0 0 -3.6375 -0.9049 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 3 13 1 0 13 7 2 0 2 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 14 19 1 0 19 18 2 0 M END > 702 > ketoprofen > -3.7 > O=C(c(cccc1C(C(=O)O)C)c1)c(cccc2)c2 > (A) low $$$$ cimetidine SciTegic05121109362D 17 17 0 0 0 0 999 V2000 9.6839 -2.6934 0.0000 C 0 0 8.4905 -2.8193 0.0000 N 0 0 7.8797 -4.1902 0.0000 C 0 0 6.3873 -4.3492 0.0000 N 0 0 5.5026 -3.1368 0.0000 C 0 0 4.0102 -3.2959 0.0000 C 0 0 3.1255 -2.0835 0.0000 S 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 C 0 0 8.7644 -5.4025 0.0000 N 0 0 10.2567 -5.2435 0.0000 C 0 0 11.4500 -5.1163 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 2 0 13 14 1 0 3 15 2 3 15 16 1 0 16 17 3 0 M END > 707 > cimetidine > -1.35 > CNC(NCCSCc1ncnc1C)=NC#N > (B) medium $$$$ caffeine SciTegic05121109362D 14 15 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 O 0 0 -1.0028 -1.5132 0.0000 N 0 0 -0.9991 -2.7132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.0825 2.3453 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 1 0 12 7 2 0 12 13 1 0 13 2 1 0 13 14 2 0 M END > 712 > caffeine > -0.97 > CN1C(=O)N(C)c2ncn(C)c2C1(=O) > (C) high $$$$ cycloheximide SciTegic05121109362D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.8934 -5.2570 0.0000 C 0 0 -5.1924 -6.0071 0.0000 C 0 0 -5.1923 -7.2071 0.0000 O 0 0 -6.4914 -5.2571 0.0000 N 0 0 -6.4915 -3.7571 0.0000 C 0 0 -7.5307 -3.1571 0.0000 O 0 0 -5.1925 -3.0071 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 2 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 13 1 0 M END > 717 > cycloheximide > -1.13 > CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 > (B) medium $$$$ piperazine SciTegic05121109362D 6 6 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 1 6 1 0 6 5 1 0 M END > 722 > piperazine > 1.07 > N(CCNC1)C1 > (C) high $$$$ hydantoin SciTegic05121109362D 7 7 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 O 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 2 7 1 0 7 5 1 0 M END > 727 > hydantoin > -0.4 > O=C(NCC1=O)N1 > (C) high $$$$ N-methylpyrrolidone SciTegic05121109362D 7 7 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.4553 -2.0031 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 1 0 M END > 732 > N-methylpyrrolidone > 1 > O=C1CCCN1C > (C) high $$$$ 2-aminophenol SciTegic05121109362D 8 8 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 1 1 0 7 8 1 0 M END > 737 > 2-aminophenol > -0.72 > c1cccc(N)c1O > (C) high $$$$ O-ethyl_carbamate SciTegic05121109362D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1.3000 1.9500 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 M END > 742 > O-ethyl_carbamate > 0.85 > O=C(OCC)N > (C) high $$$$ carbaryl SciTegic05121109362D 15 16 0 0 0 0 999 V2000 3.6385 -3.1449 0.0000 O 0 0 2.6003 -3.7467 0.0000 C 0 0 1.2995 -2.9981 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.6034 -5.2475 0.0000 N 0 0 3.6435 -5.8460 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 6 10 2 0 10 11 1 0 5 12 1 0 12 9 2 0 4 13 1 0 13 11 2 0 2 14 1 0 14 15 1 0 M END > 747 > carbaryl > -3.28 > O=C(Oc(c(c(ccc1)cc2)c1)c2)NC > (A) low $$$$ N-methylurea SciTegic05121109362D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 C 0 0 1.3000 1.9500 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 2 5 1 0 M END > 752 > N-methylurea > 1.13 > O=C(NC)N > (C) high $$$$ acrylamide SciTegic05121109362D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 M END > 757 > acrylamide > 0.96 > O=C(N)C=C > (C) high $$$$ 4-hydroxyacetanilide SciTegic05121109362D 11 11 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 4 10 1 0 10 9 2 0 2 11 1 0 M END > 762 > 4-hydroxyacetanilide > -1.03 > O=C(Nc(ccc(O)c1)c1)C > (B) medium $$$$ 2-nitropropane SciTegic05121109362D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 M END > 767 > 2-nitropropane > -0.62 > CC(C)N(=O)=O > (C) high $$$$ 1-nitronaphthalene SciTegic05121109362D 13 14 0 0 0 0 999 V2000 2.3396 -3.5967 0.0000 O 0 0 1.2995 -2.9981 0.0000 N 0 0 0.2613 -3.5999 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 6 10 2 0 10 11 1 0 5 12 1 0 12 9 2 0 4 13 1 0 13 11 2 0 M END > 772 > 1-nitronaphthalene > -3.54 > O=N(=O)c(c(c(ccc1)cc2)c1)c2 > (A) low $$$$ 4-nitrobenzoic_acid SciTegic05121109362D 12 12 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 2 0 7 11 1 0 4 12 1 0 12 11 2 0 M END > 777 > 4-nitrobenzoic_acid > -2.8 > O=C(O)c(ccc(N(=O)=O)c1)c1 > (B) medium $$$$ 2-nitroaniline SciTegic05121109362D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 4 10 1 0 10 9 2 0 M END > 782 > 2-nitroaniline > -1.96 > O=N(=O)c(c(N)ccc1)c1 > (B) medium $$$$ 3-chloroaniline SciTegic05121109362D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 2 8 1 0 8 6 2 0 M END > 787 > 3-chloroaniline > -1.37 > Clc(cccc1N)c1 > (B) medium $$$$ chlorothalonil SciTegic05121109362D 14 14 0 0 0 0 999 V2000 3.6380 -2.1004 0.0000 N 0 0 2.5988 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6380 -2.1004 0.0000 N 0 0 -2.3383 1.3500 0.0000 Cl 0 0 0.0000 2.7000 0.0000 Cl 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 3 0 6 10 1 0 5 11 1 0 4 12 1 0 3 13 1 0 13 7 2 0 13 14 1 0 M END > 792 > chlorothalonil > -5.64 > N#Cc(c(c(c(c1C#N)Cl)Cl)Cl)c1Cl > (A) low $$$$ fluridone SciTegic05121109362D 24 26 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5987 -1.5004 0.0000 C 0 0 -3.8991 -0.7525 0.0000 C 0 0 -5.1969 -1.5046 0.0000 C 0 0 -6.4978 -0.7562 0.0000 C 0 0 -6.5005 0.4438 0.0000 F 0 0 -7.5359 -1.3582 0.0000 F 0 0 -7.5383 -0.1584 0.0000 F 0 0 -5.1945 -3.0046 0.0000 C 0 0 -3.8943 -3.7525 0.0000 C 0 0 -2.5964 -3.0004 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 4 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 16 21 2 0 21 22 1 0 22 23 2 0 23 14 1 0 13 24 2 3 24 2 1 0 M END > 797 > fluridone > -4.44 > CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1 > (A) low $$$$ propanil SciTegic05121109362D 13 13 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 6 1 0 M END > 802 > propanil > -3 > CCC(=O)Nc1ccc(Cl)c(Cl)c1 > (A) low $$$$ alachlor SciTegic05121109362D 18 18 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.6387 -0.8963 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 -1.2938 -3.7562 0.0000 C 0 0 -1.2891 -5.2570 0.0000 O 0 0 -2.3260 -5.8609 0.0000 C 0 0 1.3039 -3.7494 0.0000 C 0 0 2.3421 -3.1476 0.0000 O 0 0 1.3070 -5.2502 0.0000 C 0 0 2.3471 -5.8487 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 11 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 M END > 807 > alachlor > -3.26 > CCc1cccc(CC)c1N(COC)C(=O)CCl > (A) low $$$$ ethanethiol SciTegic05121109362D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 S 0 0 1 2 1 0 2 3 1 0 M END > 812 > ethanethiol > -0.6 > CCS > (C) high $$$$ thiourea SciTegic05121109362D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 S 0 0 1.3000 1.9500 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 M END > 817 > thiourea > 0.32 > NC(=S)N > (C) high $$$$ asulam SciTegic05121109362D 15 15 0 0 0 0 999 V2000 4.9397 -5.8525 0.0000 C 0 0 3.9005 -5.2525 0.0000 O 0 0 3.8995 -3.7516 0.0000 C 0 0 4.9385 -3.1513 0.0000 O 0 0 2.5997 -3.0012 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6383 -2.0999 0.0000 O 0 0 3.6378 -0.9001 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 M END > 822 > asulam > -1.66 > COC(=O)NS(=O)(=O)c1ccc(N)cc1 > (B) medium $$$$ trichlorfon SciTegic05121109362D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 O 0 0 1.2761 -0.7669 0.0000 O 0 0 1.2770 -1.9669 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Cl 0 0 6.2391 -0.6002 0.0000 Cl 0 0 5.2000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M END > 827 > trichlorfon > -0.22 > COP(=O)(OC)C(O)C(Cl)(Cl)Cl > (C) high $$$$ fenthion SciTegic05121109362D 16 16 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 S 0 0 2.5903 -4.5339 0.0000 O 0 0 1.5495 -5.1312 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 S 0 0 -2.5956 2.7031 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 14 16 2 0 16 8 1 0 M END > 832 > fenthion > -4.57 > COP(=S)(OC)Oc1ccc(SC)c(C)c1 > (A) low $$$$ fenitrothion SciTegic05121109362D 17 17 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 S 0 0 2.5903 -4.5339 0.0000 O 0 0 1.5495 -5.1312 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -3.6375 0.9049 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 2 0 11 15 1 0 15 16 1 0 15 17 2 0 17 8 1 0 M END > 837 > fenitrothion > -4.04 > COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1 > (A) low $$$$ iodofenphos SciTegic05121109362D 16 16 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 C 0 0 5.2003 -1.4932 0.0000 O 0 0 3.8990 -0.7455 0.0000 P 0 0 3.8969 0.4545 0.0000 S 0 0 5.2216 0.0237 0.0000 O 0 0 5.2185 1.2237 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 I 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 8 1 0 15 16 1 0 M END > 842 > iodofenphos > -6.62 > COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl > (A) low $$$$ hyocholic_acid SciTegic05121109362D 29 32 0 0 0 0 999 V2000 -4.1792 -0.4015 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -2.9382 -2.5732 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -0.4094 -3.7549 0.0000 O 0 0 0.8212 -1.8067 0.0000 C 0 0 1.8698 -2.3902 0.0000 O 0 0 0.8030 -0.3650 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 2.2604 4.6358 0.0000 C 0 0 4.5988 4.7911 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 5.8925 8.2453 0.0000 O 0 0 6.9348 6.4473 0.0000 O 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 14 22 1 0 22 11 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 10 1 0 26 27 1 0 27 5 1 0 27 28 1 0 27 29 1 0 29 1 1 0 M END > 848 > hyocholic_acid > -4.35 > C1C(O)CC2C(O)C(O)C3C4CCC(C(C)CCC(=O)O)C4(C)CCC3C2(C)C1 > (A) low $$$$ 2-methylpiperazine SciTegic05121109362D 7 7 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 7 1 0 7 5 1 0 M END > 853 > 2-methylpiperazine > 0.74 > N(CCNC1C)C1 > (C) high $$$$ 4-chloroacetanilide SciTegic05121109362D 11 11 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 4 10 1 0 10 8 2 0 2 11 1 0 M END > 858 > 4-chloroacetanilide > -2.84 > O=C(Nc(ccc(c1)Cl)c1)C > (B) medium $$$$ 4-nitroacetanilide SciTegic05121109362D 13 13 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 2 0 4 12 1 0 12 8 2 0 2 13 1 0 M END > 863 > 4-nitroacetanilide > -2.69 > O=C(Nc(ccc(c1)N(=O)=O)c1)C > (B) medium $$$$ hydrastine SciTegic05121109362D 28 32 0 0 0 0 999 V2000 -2.0770 -6.8902 0.0000 C 0 0 -0.9034 -7.1402 0.0000 O 0 0 0.1019 -6.0258 0.0000 C 0 0 -0.3712 -4.6076 0.0000 C 0 0 0.6318 -3.4658 0.0000 C 0 0 2.1020 -3.7826 0.0000 C 0 0 3.3074 -2.9221 0.0000 C 0 0 4.5235 -3.7821 0.0000 O 0 0 4.0684 -5.1832 0.0000 C 0 0 4.7795 -6.1498 0.0000 O 0 0 2.5751 -5.2008 0.0000 C 0 0 1.5895 -6.3368 0.0000 C 0 0 2.0697 -7.7584 0.0000 O 0 0 1.2777 -8.6600 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 N 0 0 5.6440 -1.2674 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 O 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 1 0 7 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 22 2 0 26 27 1 0 27 28 2 0 28 15 1 0 28 20 1 0 M END > 868 > hydrastine > -4.11 > COc2ccc1C(OC(=O)c1c2OC)C4N(C)CCc5cc3OCOc3cc45 > (A) low $$$$ nitrazepam SciTegic05121109362D 21 23 0 0 0 0 999 V2000 2.9416 -2.3838 0.0000 O 0 0 2.2325 -1.4158 0.0000 C 0 0 2.9404 0.0000 0.0000 C 0 0 2.2507 1.3976 0.0000 N 0 0 0.7805 1.6880 0.0000 C 0 0 0.2833 3.1040 0.0000 C 0 0 -1.1882 3.3930 0.0000 C 0 0 -1.6738 4.8122 0.0000 C 0 0 -0.6875 5.9424 0.0000 C 0 0 0.7844 5.6533 0.0000 C 0 0 1.2700 4.2341 0.0000 C 0 0 0.0000 0.7623 0.0000 C 0 0 -1.4884 1.5247 0.0000 C 0 0 -2.8315 0.7623 0.0000 C 0 0 -2.8315 -0.7623 0.0000 C 0 0 -1.4884 -1.5247 0.0000 C 0 0 0.0000 -0.7623 0.0000 C 0 0 0.7442 -1.6517 0.0000 N 0 0 -4.1323 1.5102 0.0000 N 0 0 -5.1707 0.9088 0.0000 O 0 0 -4.1342 2.7102 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 2 1 0 14 19 1 0 19 20 2 0 19 21 2 0 M END > 873 > nitrazepam > -3.8 > O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O > (A) low $$$$ dichlorphen SciTegic05121109362D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 2.5972 1.5031 0.0000 C 0 0 2.5951 3.0039 0.0000 C 0 0 3.8915 3.7585 0.0000 C 0 0 4.9328 3.1622 0.0000 O 0 0 3.8863 5.2585 0.0000 C 0 0 2.5847 6.0040 0.0000 C 0 0 1.2883 5.2495 0.0000 C 0 0 0.2470 5.8459 0.0000 Cl 0 0 1.2934 3.7495 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 3 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 9 16 1 0 16 14 2 0 2 17 1 0 17 6 2 0 M END > 878 > dichlorphen > -3.95 > Oc(c(cc(c1)Cl)Cc(c(O)ccc2Cl)c2)c1 > (A) low $$$$ picloram SciTegic05121109362D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -2.6024 -2.6978 0.0000 O 0 0 -3.6387 -0.8963 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 8 12 2 0 12 2 1 0 12 13 1 0 M END > 883 > picloram > -2.75 > Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl > (B) medium $$$$ L-tyrosine SciTegic05121109362D 13 13 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 7 13 1 0 13 12 2 0 M END > 888 > L-tyrosine > -2.57 > O=C(O)C(N)Cc(ccc(O)c1)c1 > (B) medium $$$$ diallate SciTegic05121109362D 15 14 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.6031 -1.5008 0.0000 C 0 0 3.6432 -2.0994 0.0000 C 0 0 1.5649 -2.1026 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 Cl 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 3 14 15 1 0 M END > 893 > diallate > -4.08 > CC(C)N(C(C)C)C(=O)SCC(Cl)=CCl > (A) low $$$$ butyl-p-hydroxybenzoate SciTegic05121109362D 14 14 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1877 -7.2109 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 8 14 1 0 14 13 2 0 M END > 898 > butyl-p-hydroxybenzoate > -2.72 > O=C(OCCCC)c(ccc(O)c1)c1 > (B) medium $$$$ propyl_gallate SciTegic05121109362D 15 15 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 7 15 1 0 15 13 2 0 M END > 903 > propyl_gallate > -1.78 > O=C(OCCC)c(cc(O)c(O)c1O)c1 > (B) medium $$$$ pentyl-4-aminobenzoate SciTegic05121109362D 15 15 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 M END > 908 > pentyl-4-aminobenzoate > -3.26 > CCCCCOC(=O)c1ccc(N)cc1 > (A) low $$$$ p-terphenyl SciTegic05121109362D 18 20 0 0 0 0 999 V2000 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8991 -0.7525 0.0000 C 0 0 5.1969 -1.5045 0.0000 C 0 0 5.1945 -3.0045 0.0000 C 0 0 6.4930 -3.7570 0.0000 C 0 0 7.7945 -3.0112 0.0000 C 0 0 9.0912 -3.7653 0.0000 C 0 0 9.0864 -5.2653 0.0000 C 0 0 7.7850 -6.0111 0.0000 C 0 0 6.4884 -5.2570 0.0000 C 0 0 3.8943 -3.7525 0.0000 C 0 0 2.5965 -3.0004 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 2 7 1 0 7 6 2 0 1 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 11 16 1 0 16 15 2 0 10 17 1 0 1 18 1 0 18 17 2 0 M END > 913 > p-terphenyl > -7.11 > c(c(cccc1)c1)(ccc(c(cccc2)c2)c3)c3 > (A) low $$$$ 2-chloroacetanilide SciTegic05121109362D 11 11 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 5 9 1 0 4 10 1 0 10 8 2 0 2 11 1 0 M END > 918 > 2-chloroacetanilide > -1.4 > O=C(Nc(c(ccc1)Cl)c1)C > (B) medium $$$$ coniine SciTegic05121109362D 8 8 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 C 0 0 2.5955 2.7031 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 1 8 1 0 8 5 1 0 M END > 923 > coniine > -1.5 > N(C(CCC1)CC)C1 > (B) medium $$$$ estragole SciTegic05121109362D 11 11 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5956 -2.7031 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 2 10 1 0 10 6 2 0 1 11 1 0 M END > 928 > estragole > -2.92 > O(c(ccc(c1)CC=C)c1)C > (B) medium $$$$ tetrachloroguaiacol SciTegic05121109362D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 O 0 0 1.0432 -3.5993 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 2 1 0 11 12 1 0 12 13 1 0 M END > 933 > tetrachloroguaiacol > -4.02 > Clc1c(Cl)c(Cl)c(Cl)c(O)c1OC > (A) low $$$$ Rhodanine SciTegic05121109362D 7 7 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 S 0 0 -1.2135 0.3943 0.0000 S 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 6 1 0 M END > 938 > Rhodanine > -1.77 > O=C(NC(=S)S1)C1 > (B) medium $$$$ 2,3,4,5-Tetraiodpyrrol SciTegic05121109362D 9 9 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 I 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 I 0 0 -2.3548 0.7651 0.0000 I 0 0 2.3548 0.7651 0.0000 I 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 5 8 1 0 3 9 1 0 M END > 943 > 2,3,4,5-Tetraiodpyrrol > -3.46 > Ic1c(nc(c1I)I)I > (A) low $$$$ Cytosine SciTegic05121109362D 8 8 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 5 7 1 0 7 8 2 3 8 1 1 0 M END > 948 > Cytosine > -1.14 > N1C(=O)N=C(N)C=C1 > (B) medium $$$$ L-Asparagine SciTegic05121109362D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 N 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > 953 > L-Asparagine > -0.74 > O=C(O)C(N)CC(=O)N > (C) high $$$$ Diethyl_Sulfone SciTegic05121109362D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 S 0 0 2.6000 -1.2000 0.0000 O 0 0 1.5608 -0.6002 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 M END > 958 > Diethyl_Sulfone > 0.04 > CCS(=O)(=O)CC > (C) high $$$$ 4-Hydroxypyridine SciTegic05121109362D 7 7 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 1 1 0 M END > 963 > 4-Hydroxypyridine > 1.02 > n1ccc(O)cc1 > (C) high $$$$ 6-Methyluracil SciTegic05121109362D 9 9 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 1 1 0 8 9 1 0 M END > 968 > 6-Methyluracil > -1.26 > N1C(=O)NC(=O)C=C1C > (B) medium $$$$ L-Arabinose SciTegic05121109362D 10 10 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 O 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 1 10 1 0 10 8 1 0 M END > 973 > L-Arabinose > 0.39 > O(C(O)C(O)C(O)C1O)C1 > (C) high $$$$ 2-Mercaptopteridine SciTegic05121109362D 11 12 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 S 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 4 1 0 10 11 2 0 11 1 1 0 M END > 978 > 2-Mercaptopteridine > -2.36 > c1cnc2c(S)ncnc2n1 > (B) medium $$$$ Benzenesulfonamide SciTegic05121109362D 10 10 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 O 0 0 2.5988 -1.5004 0.0000 S 0 0 2.5984 -2.7004 0.0000 O 0 0 3.6377 -2.1009 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 5 10 1 0 10 9 2 0 M END > 983 > Benzenesulfonamide > -1.56 > O=S(=O)(N)c(cccc1)c1 > (B) medium $$$$ Thiram SciTegic05121109362D 12 11 0 0 0 0 999 V2000 7.7999 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 S 0 0 5.2000 0.0000 0.0000 S 0 0 3.9000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 -1.2000 0.0000 S 0 0 8.8394 0.5997 0.0000 C 0 0 7.7999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 1 11 1 0 1 12 1 0 M END > 988 > Thiram > -3.9 > N(C(=S)SSC(N(C)C)=S)(C)C > (A) low $$$$ trans-2,5-Dimethylpiperazine SciTegic05121109362D 8 8 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 1 1 0 M END > 993 > trans-2,5-Dimethylpiperazine > 0.49 > N1C(C)CNC(C)C1 > (C) high $$$$ m-Iodobenzoic_Acid SciTegic05121109362D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 I 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 4 10 1 0 10 8 2 0 M END > 998 > m-Iodobenzoic_Acid > -3.27 > O=C(O)c(cccc1I)c1 > (A) low $$$$ 2-Methoxypteridine SciTegic05121109362D 12 13 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2995 -2.9981 0.0000 O 0 0 2.3396 -3.5967 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 4 1 0 11 12 2 0 12 1 1 0 M END > 1003 > 2-Methoxypteridine > -1.11 > c1cnc2c(OC)ncnc2n1 > (B) medium $$$$ 7-Methylthiopteridine SciTegic05121109362D 12 13 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 S 0 0 -3.9072 -2.7019 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 1 1 0 M END > 1008 > 7-Methylthiopteridine > -1.55 > c1c(SC)nc2cncnc2n1 > (B) medium $$$$ Propylthiouracil SciTegic05121109362D 11 11 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 S 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 1.3039 -3.7494 0.0000 C 0 0 1.3064 -4.9494 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 1 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > 1013 > Propylthiouracil > -2.15 > N1C(=S)NC(=O)C=C1CCC > (B) medium $$$$ Chlorquinox SciTegic05121109362D 14 15 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 Cl 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 Cl 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 Cl 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 2 1 0 13 14 1 0 M END > 1018 > Chlorquinox > -5.43 > Clc1c(Cl)c(Cl)c2nccnc2c1Cl > (A) low $$$$ 2,4-D SciTegic05121109362D 13 13 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 7 12 1 0 6 13 1 0 13 10 2 0 M END > 1023 > 2,4-D > -2.51 > O=C(O)COc(c(cc(c1)Cl)Cl)c1 > (B) medium $$$$ Methyl_Salicylate SciTegic05121109362D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 3.6331 -3.6060 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 11 1 0 11 10 2 0 M END > 1028 > Methyl_Salicylate > -2.34 > O=C(OC)c(c(O)ccc1)c1 > (B) medium $$$$ N-Methylanthranilic_Acid SciTegic05121109362D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 4 11 1 0 11 10 2 0 M END > 1033 > N-Methylanthranilic_Acid > -2.88 > O=C(O)c(c(NC)ccc1)c1 > (B) medium $$$$ Phenetole SciTegic05121109362D 9 9 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 O 0 0 1.3039 -3.7494 0.0000 C 0 0 1.3064 -4.9494 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > 1038 > Phenetole > -2.33 > c1ccccc1OCC > (B) medium $$$$ Tyramine SciTegic05121109362D 10 10 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 M END > 1043 > Tyramine > -1.12 > NCCc1ccc(O)cc1 > (B) medium $$$$ 6-Methyl-2,4-heptadione SciTegic05121109362D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > 1048 > 6-Methyl-2,4-heptadione > -1.6 > CC(C)CC(=O)CC(=O)C > (B) medium $$$$ cis-1,2-Dimethylcyclohexane SciTegic05121109362D 8 8 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 1 1 0 M END > 1053 > cis-1,2-Dimethylcyclohexane > -4.27 > C1C(C)C(C)CCC1 > (A) low $$$$ Benazolin SciTegic05121109362D 15 16 0 0 0 0 999 V2000 4.4530 -2.0330 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.0330 -4.0684 0.0000 O 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 Cl 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 5 1 0 15 9 1 0 M END > 1058 > Benazolin > -2.61 > OC(=O)CN1C(=O)Sc2cccc(Cl)c12 > (B) medium $$$$ DL-2-(2-Chlorophenoxy)propionic_Acid SciTegic05121109362D 13 13 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 6 1 0 4 13 1 0 M END > 1063 > DL-2-(2-Chlorophenoxy)propionic_Acid > -2.22 > OC(=O)C(Oc1cc(Cl)ccc1)C > (B) medium $$$$ Methyl-4-methoxybenzoate SciTegic05121109362D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 3.6331 -3.6060 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.6387 0.8962 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 8 11 1 0 5 12 1 0 12 11 2 0 M END > 1068 > Methyl-4-methoxybenzoate > -2.41 > O=C(OC)c(ccc(OC)c1)c1 > (B) medium $$$$ Dulcin SciTegic05121109362D 13 13 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 N 0 0 -4.9395 1.3433 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 7 12 1 0 12 13 2 0 13 4 1 0 M END > 1073 > Dulcin > -2.17 > CCOc1ccc(NC(N)=O)cc1 > (B) medium $$$$ Pelargonic_Acid SciTegic05121109362D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > 1078 > Pelargonic_Acid > -2.75 > O=C(O)CCCCCCCC > (B) medium $$$$ Pyrazon SciTegic05121109362D 15 16 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 N 0 0 -1.2978 -3.7529 0.0000 C 0 0 -2.3380 -3.1546 0.0000 O 0 0 -1.2955 -5.2529 0.0000 C 0 0 -2.3337 -5.8546 0.0000 Cl 0 0 0.0048 -6.0009 0.0000 C 0 0 0.0067 -7.2009 0.0000 N 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 2 3 12 13 1 0 12 14 1 0 14 15 2 3 15 7 1 0 M END > 1083 > Pyrazon > -2.87 > c1ccccc1N2C(=O)C(Cl)=C(N)C=N2 > (B) medium $$$$ Sulfadiazine SciTegic05121109362D 17 18 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 S 0 0 1.5568 -2.4023 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8902 -5.2570 0.0000 C 0 0 5.1877 -6.0097 0.0000 C 0 0 6.4883 -5.2623 0.0000 C 0 0 7.5263 -5.8645 0.0000 N 0 0 6.4914 -3.7623 0.0000 C 0 0 5.1939 -3.0097 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 5 10 1 0 10 9 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 11 17 1 0 17 16 2 0 M END > 1088 > Sulfadiazine > -3.51 > O=S(=O)(Nc(nccc1)n1)c(ccc(N)c2)c2 > (A) low $$$$ p-Acetoxy-acetanilide SciTegic05121109362D 14 14 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 8 13 1 0 13 14 2 0 14 5 1 0 M END > 1093 > p-Acetoxy-acetanilide > -1.91 > CC(=O)Nc1ccc(OC(C)=O)cc1 > (B) medium $$$$ 5,6,7,8-Tetrahydro-2-naphthol SciTegic05121109362D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 2 0 9 10 1 0 10 11 2 0 11 2 1 0 M END > 1098 > 5,6,7,8-Tetrahydro-2-naphthol > -1.99 > Oc1cc2CCCCc2cc1 > (B) medium $$$$ Carvacrol SciTegic05121109362D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 2 11 1 0 11 6 2 0 M END > 1103 > Carvacrol > -2.08 > Oc(c(ccc1C(C)C)C)c1 > (B) medium $$$$ d-Fenchone SciTegic05121109362D 11 12 0 0 0 0 999 V2000 -1.5067 1.0902 0.0000 O 0 0 -2.5400 0.4800 0.0000 C 0 0 -3.8300 1.2300 0.0000 C 0 0 -3.2100 -0.2200 0.0000 C 0 0 -3.8300 -1.7200 0.0000 C 0 0 -5.1100 -0.9800 0.0000 C 0 0 -5.1100 0.4800 0.0000 C 0 0 -3.8300 2.4300 0.0000 C 0 0 -2.5400 -0.9800 0.0000 C 0 0 -2.0960 -2.0948 0.0000 C 0 0 -1.7224 -0.1016 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 6 1 0 3 8 1 0 2 9 1 0 9 5 1 0 9 10 1 0 9 11 1 0 M END > 1108 > d-Fenchone > -1.85 > O=C(C(CC1C2)(C2)C)C1(C)C > (B) medium $$$$ l-Menthone SciTegic05121109362D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 2.5972 1.5031 0.0000 C 0 0 2.5955 2.7031 0.0000 C 0 0 3.6375 0.9049 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 3 8 1 0 8 9 1 0 8 10 1 0 2 11 1 0 11 6 1 0 M END > 1113 > l-Menthone > -2.49 > O=C(C(CCC1C)C(C)C)C1 > (B) medium $$$$ 2,4-Dimethylquinoline SciTegic05121109362D 12 13 0 0 0 0 999 V2000 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2928 2.6973 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 3 7 1 0 7 8 2 0 8 9 1 0 2 10 1 0 10 9 2 0 1 11 1 0 11 5 2 0 11 12 1 0 M END > 1118 > 2,4-Dimethylquinoline > -1.94 > n(c(c(c(c1)C)ccc2)c2)c1C > (B) medium $$$$ Dinitramine SciTegic05121109362D 22 22 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 F 0 0 -3.6378 0.9001 0.0000 F 0 0 -3.6383 2.0999 0.0000 F 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 6 1 0 12 13 1 0 13 14 2 0 13 15 2 0 9 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 7 20 1 0 20 21 2 0 20 22 2 0 M END > 1123 > Dinitramine > -5.47 > CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O > (A) low $$$$ Dimethyl_Carbate SciTegic05121109362D 15 16 0 0 0 0 999 V2000 -3.5214 2.1099 0.0000 C 0 0 -3.6849 1.5304 0.0000 C 0 0 -2.3179 2.1545 0.0000 C 0 0 -2.3179 4.6507 0.0000 C 0 0 -0.9064 1.6493 0.0000 C 0 0 0.0477 0.4929 0.0000 C 0 0 -0.3728 -0.6310 0.0000 O 0 0 1.5281 0.7399 0.0000 O 0 0 2.2915 -0.1860 0.0000 C 0 0 -0.4903 2.3476 0.0000 C 0 0 1.0007 2.4712 0.0000 C 0 0 1.5120 3.5569 0.0000 O 0 0 1.8572 1.2388 0.0000 O 0 0 3.0530 1.3384 0.0000 C 0 0 -1.9910 2.8677 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 10 15 1 0 15 1 1 0 15 4 1 0 M END > 1128 > Dimethyl_Carbate > -1.2 > C1=CC(C2)C(C(=O)OC)C(C(=O)OC)C12 > (B) medium $$$$ Phenbutamide SciTegic05121109362D 17 17 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 S 0 0 1.0394 -3.6005 0.0000 O 0 0 0.0006 -4.2008 0.0000 O 0 0 -1.2993 -3.7521 0.0000 N 0 0 -1.2993 -5.2529 0.0000 C 0 0 -0.2598 -5.8526 0.0000 O 0 0 -2.5985 -6.0041 0.0000 N 0 0 -2.5985 -7.5050 0.0000 C 0 0 -3.8978 -8.2562 0.0000 C 0 0 -3.8978 -9.7570 0.0000 C 0 0 -4.9366 -10.3577 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > 1133 > Phenbutamide > -3.05 > c1ccccc1S(=O)(=O)NC(=O)NCCCC > (A) low $$$$ Ethirimol SciTegic05121109362D 15 15 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 9 13 1 0 13 14 2 0 14 5 1 0 14 15 1 0 M END > 1138 > Ethirimol > -3.02 > CCCCc1c(C)nc(NCC)nc1O > (A) low $$$$ Quinonamid SciTegic05121109362D 19 20 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 Cl 0 0 2.5929 0.7486 0.0000 C 0 0 3.8911 1.5017 0.0000 N 0 0 3.8890 3.0026 0.0000 C 0 0 2.8487 3.6008 0.0000 O 0 0 5.1872 3.7556 0.0000 C 0 0 5.1855 4.9556 0.0000 Cl 0 0 6.2274 3.1575 0.0000 Cl 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 2 3 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 15 1 0 9 16 1 0 16 17 2 0 16 18 1 0 18 4 1 0 18 19 2 0 19 1 1 0 M END > 1143 > Quinonamid > -5.03 > c1ccc2C(=O)C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c2c1 > (A) low $$$$ Quinhydrone SciTegic05121109362D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5632 -0.0202 0.0000 C 0 0 -2.5278 -1.5198 0.0000 C 0 0 -3.8087 -2.3002 0.0000 C 0 0 -5.1251 -1.5811 0.0000 C 0 0 -5.1605 -0.0815 0.0000 C 0 0 -3.8795 0.6989 0.0000 C 0 0 -3.9079 1.8986 0.0000 O 0 0 -3.7804 -3.4999 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2709 1.9497 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 8 13 1 0 5 14 1 0 14 15 2 3 15 2 1 0 5 16 1 0 M END > 1148 > Quinhydrone > -1.73 > O=C1C=CC(c2cc(ccc2O)O)(C=C1)O > (B) medium $$$$ Etryptamine SciTegic05121109362D 15 16 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.3028 -4.5970 0.0000 C 0 0 4.4530 -2.0330 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.0210 2.1549 0.0000 H 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 5 11 2 0 11 12 1 0 12 13 1 0 12 14 1 0 14 4 1 0 14 15 2 0 15 1 1 0 M END > 1153 > Etryptamine > -2.57 > c1ccc2c(CC(CC)N)cn(H)c2c1 > (B) medium $$$$ 4-Hexylresorcinol SciTegic05121109362D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 2.5972 1.5031 0.0000 C 0 0 2.5951 3.0039 0.0000 C 0 0 3.8933 3.7570 0.0000 C 0 0 3.8912 5.2578 0.0000 C 0 0 5.1894 6.0109 0.0000 C 0 0 5.1876 7.2109 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 2 14 1 0 14 6 2 0 M END > 1158 > 4-Hexylresorcinol > -2.59 > Oc(c(ccc1O)CCCCCC)c1 > (B) medium $$$$ Benodanil SciTegic05121109362D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 I 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 N 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > 1163 > Benodanil > -4.21 > Ic1ccccc1C(=O)Nc2ccccc2 > (A) low $$$$ Benfluralin SciTegic05121109362D 23 23 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 F 0 0 -3.6378 0.9001 0.0000 F 0 0 -3.6383 2.0999 0.0000 F 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 2 0 11 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 9 21 1 0 21 22 2 0 21 23 2 0 M END > 1168 > Benfluralin > -5.53 > CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O > (A) low $$$$ Bupirimate SciTegic05121109362D 21 21 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 S 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3020 -2.5494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 N 0 0 -2.3471 -5.8487 0.0000 C 0 0 -0.2688 -5.8520 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 9 13 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 1 0 19 21 1 0 M END > 1173 > Bupirimate > -4.16 > CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C > (A) low $$$$ o,p'-DDT SciTegic05121109362D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -5.2049 2.6909 0.0000 Cl 0 0 -2.6061 2.9986 0.0000 C 0 0 -3.6472 3.5953 0.0000 Cl 0 0 -2.6100 4.1985 0.0000 Cl 0 0 -1.5689 3.6022 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 8 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 M END > 1178 > o,p'-DDT > -6.62 > Clc1ccc(cc1)C(c2ccccc2Cl)C(Cl)(Cl)Cl > (A) low $$$$ Diphenic_Acid SciTegic05121109362D 18 19 0 0 0 0 999 V2000 3.6381 -0.9059 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5949 -2.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5987 1.5004 0.0000 C 0 0 2.6012 3.0005 0.0000 C 0 0 3.9014 3.7484 0.0000 C 0 0 5.1993 2.9963 0.0000 C 0 0 5.1969 1.4963 0.0000 C 0 0 1.3042 3.7557 0.0000 C 0 0 1.3079 4.9556 0.0000 O 0 0 0.4365 3.2586 0.0000 O 0 0 3.8967 0.7484 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 6 14 1 0 14 10 2 0 5 15 1 0 15 16 2 0 16 17 1 0 4 18 1 0 18 17 2 0 M END > 1183 > Diphenic_Acid > -2.28 > O=C(O)c(c(c(c(ccc1)C(=O)O)c1)ccc2)c2 > (B) medium $$$$ Benzoin SciTegic05121109362D 15 16 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 -1.0351 -3.6026 0.0000 O 0 0 1.3039 -3.7494 0.0000 O 0 0 1.3070 -5.2502 0.0000 C 0 0 2.6060 -6.0003 0.0000 C 0 0 2.6061 -7.5003 0.0000 C 0 0 1.3071 -8.2503 0.0000 C 0 0 0.0080 -7.5003 0.0000 C 0 0 0.0080 -6.0003 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > 1188 > Benzoin > -2.85 > c1ccccc1C(=O)Oc2ccccc2 > (B) medium $$$$ Pindone SciTegic05121109362D 17 18 0 0 0 0 999 V2000 4.7008 -0.9930 0.0000 O 0 0 4.0872 0.0382 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 4.8208 1.3475 0.0000 C 0 0 6.0207 1.3637 0.0000 C 0 0 5.4070 2.3946 0.0000 C 0 0 4.2072 2.3788 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 6 11 1 0 11 10 2 0 3 12 1 0 12 7 1 0 12 13 2 0 2 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > 1193 > Pindone > -4.11 > O=C(C(C(=O)c(c1ccc2)c2)C1=O)C(C)(C)C > (A) low $$$$ Methapyrilene SciTegic05121109362D 18 19 0 0 0 0 999 V2000 4.9298 -5.8604 0.0000 C 0 0 3.8917 -5.2586 0.0000 N 0 0 2.8516 -5.8570 0.0000 C 0 0 3.8934 -3.7577 0.0000 C 0 0 2.5949 -3.0050 0.0000 C 0 0 2.5966 -1.5042 0.0000 N 0 0 3.8990 -0.7582 0.0000 C 0 0 5.1966 -1.5123 0.0000 C 0 0 6.5510 -0.8979 0.0000 C 0 0 7.5493 -2.0175 0.0000 C 0 0 6.7930 -3.3129 0.0000 C 0 0 5.3273 -2.9939 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 6 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > 1198 > Methapyrilene > -2.64 > CN(C)CCN(Cc1cccs1)c2ccccn2 > (B) medium $$$$ Morin SciTegic05121109362D 22 24 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 3.8926 1.4990 0.0000 C 0 0 5.1905 0.7469 0.0000 C 0 0 6.4908 1.4949 0.0000 C 0 0 6.4931 2.9949 0.0000 C 0 0 7.5333 3.5932 0.0000 O 0 0 5.1953 3.7469 0.0000 C 0 0 3.8951 2.9990 0.0000 C 0 0 2.8568 3.6007 0.0000 O 0 0 1.2964 1.4973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 18 19 1 0 11 20 1 0 20 21 1 0 21 6 1 0 21 22 2 0 22 2 1 0 M END > 1203 > Morin > -3.08 > Oc1cc(O)c2C(=O)C(O)=C(c3ccc(O)cc3O)Oc2c1 > (A) low $$$$ Bendroflumethiazide SciTegic05121109362D 27 29 0 0 0 0 999 V2000 -4.9497 0.8990 0.0000 N 0 0 -3.9106 1.4992 0.0000 S 0 0 -3.9112 2.6992 0.0000 O 0 0 -4.9500 2.0989 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 5.1929 -0.7441 0.0000 C 0 0 6.4946 -1.4896 0.0000 C 0 0 7.7910 -0.7351 0.0000 C 0 0 7.7858 0.7649 0.0000 C 0 0 6.4842 1.5104 0.0000 C 0 0 5.1877 0.7559 0.0000 C 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 1.4973 0.0000 S 0 0 0.2433 2.0726 0.0000 O 0 0 2.3495 2.0727 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9106 -1.4992 0.0000 C 0 0 -3.9112 -2.6992 0.0000 F 0 0 -4.9497 -0.8990 0.0000 F 0 0 -4.9500 -2.0989 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 18 1 0 18 19 1 0 19 7 1 0 19 20 2 0 19 21 2 0 8 22 1 0 22 23 2 0 23 5 1 0 23 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > 1208 > Bendroflumethiazide > -3.59 > NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F > (A) low $$$$ Oxadiazon SciTegic05121109362D 22 23 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 0.0000 3.0008 0.0000 N 0 0 -1.2149 3.8587 0.0000 N 0 0 -0.7536 5.2860 0.0000 C 0 0 0.7463 5.2884 0.0000 O 0 0 1.2121 3.8625 0.0000 C 0 0 2.3518 3.4867 0.0000 O 0 0 -1.6362 6.4967 0.0000 C 0 0 -2.8295 6.3701 0.0000 C 0 0 -1.1495 7.5936 0.0000 C 0 0 -2.3426 7.4667 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 11 12 1 0 7 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 13 1 0 17 18 2 0 15 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > 1213 > Oxadiazon > -5.69 > CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2=O)C(C)(C)C > (A) low $$$$ Metolachlor SciTegic05121109362D 19 19 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.3039 -3.7494 0.0000 C 0 0 2.3421 -3.1476 0.0000 C 0 0 1.3070 -5.2502 0.0000 C 0 0 2.6078 -5.9988 0.0000 O 0 0 2.6103 -7.1988 0.0000 C 0 0 -1.2938 -3.7562 0.0000 C 0 0 -2.3351 -3.1598 0.0000 O 0 0 -1.2891 -5.2570 0.0000 C 0 0 -2.3260 -5.8609 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 3 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 10 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 M END > 1218 > Metolachlor > -2.73 > CCc1cccc(C)c1N(C(C)COC)C(=O)CCl > (B) medium $$$$ Hematein SciTegic05121109362D 22 25 0 0 0 0 999 V2000 6.9331 0.3103 0.0000 O 0 0 5.7333 0.3344 0.0000 C 0 0 4.9569 -0.9436 0.0000 C 0 0 3.4400 -0.9078 0.0000 C 0 0 2.4367 -2.0305 0.0000 C 0 0 1.0750 -1.4214 0.0000 C 0 0 1.0770 -2.6214 0.0000 O 0 0 -0.2747 -2.0305 0.0000 C 0 0 -1.4930 -1.1228 0.0000 O 0 0 -1.3258 0.3344 0.0000 C 0 0 -2.5203 1.2542 0.0000 C 0 0 -3.6250 0.7856 0.0000 O 0 0 -2.3530 2.7353 0.0000 C 0 0 -3.3206 3.4451 0.0000 O 0 0 -0.9794 3.3444 0.0000 C 0 0 0.2031 2.4367 0.0000 C 0 0 0.0358 0.9436 0.0000 C 0 0 1.2542 0.0597 0.0000 C 0 0 2.7114 0.3822 0.0000 C 0 0 3.4758 1.6961 0.0000 C 0 0 4.9928 1.6722 0.0000 C 0 0 5.6102 2.7012 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 10 1 0 17 18 1 0 18 6 1 0 18 19 2 3 19 4 1 0 19 20 1 0 20 21 2 3 21 2 1 0 21 22 1 0 M END > 1223 > Hematein > -2.7 > O=C1C=C2CC3(O)COc4c(O)c(O)ccc4C3=C2C=C1O > (B) medium $$$$ Fenarimol SciTegic05121109362D 22 24 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 -1.0394 3.6005 0.0000 O 0 0 1.2993 3.7521 0.0000 C 0 0 2.5988 3.0029 0.0000 C 0 0 3.8973 3.7537 0.0000 C 0 0 3.8964 5.2537 0.0000 C 0 0 2.5969 6.0029 0.0000 C 0 0 4.9352 5.8544 0.0000 Cl 0 0 1.2983 5.2521 0.0000 C 0 0 -1.2996 2.2502 0.0000 C 0 0 -1.2993 0.7502 0.0000 C 0 0 -2.5983 0.0000 0.0000 C 0 0 -3.8974 0.7498 0.0000 C 0 0 -3.8977 2.2498 0.0000 C 0 0 -0.2600 0.1504 0.0000 Cl 0 0 -2.5987 3.0000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 6 12 1 0 12 10 2 0 4 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 14 18 1 0 13 19 1 0 19 17 2 0 3 20 2 0 20 21 1 0 1 22 1 0 22 21 2 0 M END > 1228 > Fenarimol > -4.38 > n(cc(C(O)(c(ccc(c1)Cl)c1)c(c(ccc2)Cl)c2)cn3)c3 > (A) low $$$$ Antazoline SciTegic05121109362D 20 22 0 0 0 0 999 V2000 -0.0548 -3.1268 0.0000 N 0 0 -1.0619 -4.2384 0.0000 C 0 0 -0.3159 -5.5398 0.0000 C 0 0 1.1523 -5.2324 0.0000 N 0 0 1.2947 -3.7520 0.0000 C 0 0 2.5952 -3.0030 0.0000 C 0 0 2.5977 -1.5021 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8983 -0.7531 0.0000 C 0 0 3.9008 0.7478 0.0000 C 0 0 5.1995 1.4983 0.0000 C 0 0 5.1989 2.9983 0.0000 C 0 0 3.8996 3.7479 0.0000 C 0 0 2.6009 2.9974 0.0000 C 0 0 2.6014 1.4974 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 1 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > 1233 > Antazoline > -2.6 > N1CCN=C1CN(c2ccccc2)Cc3ccccc3 > (B) medium $$$$ Dienestrol SciTegic05121109362D 20 21 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 -1.2938 -3.7562 0.0000 C 0 0 -1.2900 -4.9562 0.0000 C 0 0 1.3039 -3.7494 0.0000 C 0 0 2.6008 -2.9940 0.0000 C 0 0 2.5970 -1.7940 0.0000 C 0 0 1.3070 -5.2502 0.0000 C 0 0 2.6060 -6.0003 0.0000 C 0 0 2.6061 -7.5003 0.0000 C 0 0 1.3071 -8.2503 0.0000 C 0 0 1.3071 -9.4503 0.0000 O 0 0 0.0080 -7.5003 0.0000 C 0 0 0.0080 -6.0003 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 7 8 1 0 8 9 1 0 9 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 M END > 1237 > Dienestrol > -4.95 > c1cc(O)ccc1C(C=C)C(C=C)c2ccc(O)cc2 > (A) low $$$$ Hexestrol SciTegic05121109362D 20 21 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 -1.2938 -3.7562 0.0000 C 0 0 -1.2900 -4.9562 0.0000 C 0 0 1.3039 -3.7494 0.0000 C 0 0 2.6008 -2.9940 0.0000 C 0 0 2.5970 -1.7940 0.0000 C 0 0 1.3070 -5.2502 0.0000 C 0 0 2.6060 -6.0003 0.0000 C 0 0 2.6061 -7.5003 0.0000 C 0 0 1.3071 -8.2503 0.0000 C 0 0 1.3071 -9.4503 0.0000 O 0 0 0.0080 -7.5003 0.0000 C 0 0 0.0080 -6.0003 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 M END > 1242 > Hexestrol > -4.43 > c1cc(O)ccc1C(CC)C(CC)c2ccc(O)cc2 > (A) low $$$$ Hydrocinchonine SciTegic05121109362D 22 25 0 0 0 0 999 V2000 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2995 2.9981 0.0000 C 0 0 0.2613 3.5999 0.0000 O 0 0 2.6003 3.7467 0.0000 C 0 0 2.6031 5.2567 0.0000 N 0 0 3.8533 5.9830 0.0000 C 0 0 3.9023 5.4225 0.0000 C 0 0 3.9469 3.6587 0.0000 C 0 0 5.2434 3.7700 0.0000 C 0 0 5.2161 5.2157 0.0000 C 0 0 6.5033 6.0042 0.0000 C 0 0 6.4733 7.2039 0.0000 C 0 0 3.9572 2.9799 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 1 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 0 20 21 1 0 18 22 1 0 22 13 1 0 M END > 1253 > Hydrocinchonine > -2.63 > c12ccccc1nccc2C(O)C3N(C4)CCC(C4CC)C3 > (B) medium $$$$ Epitiostanol SciTegic05121109362D 21 25 0 0 0 0 999 V2000 -4.4300 -1.3900 0.0000 C 0 0 -6.8300 -1.8100 0.0000 S 0 0 -4.4100 -2.7900 0.0000 C 0 0 -3.1800 -3.4800 0.0000 C 0 0 -1.9700 -2.7600 0.0000 C 0 0 -0.7400 -3.4500 0.0000 C 0 0 0.4600 -2.7400 0.0000 C 0 0 0.4400 -1.3400 0.0000 C 0 0 1.6500 -0.6200 0.0000 C 0 0 4.0900 -0.6000 0.0000 C 0 0 4.0700 0.8100 0.0000 C 0 0 2.8400 1.5000 0.0000 C 0 0 2.8247 2.6999 0.0000 O 0 0 1.6300 0.7800 0.0000 C 0 0 1.6168 1.9799 0.0000 C 0 0 0.4100 1.4700 0.0000 C 0 0 -0.8000 0.7500 0.0000 C 0 0 -0.7800 -0.6400 0.0000 C 0 0 -1.9900 -1.3600 0.0000 C 0 0 -2.0032 -0.1601 0.0000 C 0 0 -3.2100 -0.6700 0.0000 C 0 0 1 2 1 0 1 3 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 9 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 0 19 5 1 0 19 20 1 0 19 21 1 0 21 1 1 0 M END > 1258 > Epitiostanol > -5.41 > C1(S5)C5CC2CCC3C4CCC(O)C4(C)CCC3C2(C)C1 > (A) low $$$$ Prochlorperazine SciTegic05121109362D 25 28 0 0 0 0 999 V2000 6.2917 8.0488 0.0000 C 0 0 5.2468 7.4587 0.0000 N 0 0 3.9549 8.2209 0.0000 C 0 0 2.6489 7.4832 0.0000 C 0 0 2.6346 5.9832 0.0000 N 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 Cl 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 3.9266 5.2210 0.0000 C 0 0 5.2327 5.9587 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 9 1 0 23 17 1 0 5 24 1 0 24 25 1 0 25 2 1 0 M END > 1264 > Prochlorperazine > -4.4 > CN4CCN(CCCN2c1ccccc1Sc3ccc(Cl)cc23)CC4 > (A) low $$$$ Abietic_Acid SciTegic05121109362D 22 24 0 0 0 0 999 V2000 4.3666 2.6386 0.0000 O 0 0 4.3433 1.4389 0.0000 C 0 0 5.3709 0.8191 0.0000 O 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -4.7215 -2.3100 0.0000 C 0 0 -5.7658 -1.7188 0.0000 C 0 0 -4.7117 -3.5099 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 -0.5755 1.3064 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0128 -0.5061 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 8 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 7 16 1 0 16 12 1 0 6 17 1 0 17 18 1 0 6 19 1 0 5 20 1 0 20 9 1 0 4 21 1 0 21 18 1 0 4 22 1 0 M END > 1270 > Abietic_Acid > -3.8 > O=C(O)C(C(C(C(C(=C1)C=C(C2)C(C)C)C2)(CC3)C)C1)(C3)C > (A) low $$$$ Ethisterone SciTegic05121109362D 23 26 0 0 0 0 999 V2000 -4.1792 -0.4015 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -2.9382 -2.5732 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2.2475 3.1071 0.0000 O 0 0 4.5984 3.2544 0.0000 C 0 0 5.6339 3.8610 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 1.0061 1.1862 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 3 0 12 16 1 0 16 9 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 8 1 0 20 21 1 0 21 5 1 0 21 22 1 0 21 23 1 0 23 1 1 0 M END > 1275 > Ethisterone > -5.66 > C1C(=O)C=C2CCC3C4CCC(O)(C#C)C4(C)CCC3C2(C)C1 > (A) low $$$$ Ethyl_Biscoumacetate SciTegic05121109362D 30 33 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 3.8905 1.5029 0.0000 C 0 0 3.8888 3.0037 0.0000 C 0 0 2.8487 3.6022 0.0000 O 0 0 5.1872 3.7564 0.0000 O 0 0 5.1855 5.2572 0.0000 C 0 0 6.2237 5.8590 0.0000 C 0 0 5.1929 0.7569 0.0000 C 0 0 5.2050 -0.7548 0.0000 C 0 0 4.1689 -1.3602 0.0000 O 0 0 6.5033 -1.5003 0.0000 C 0 0 6.5066 -2.9973 0.0000 C 0 0 7.8049 -3.7427 0.0000 C 0 0 9.0998 -2.9911 0.0000 C 0 0 9.0965 -1.4941 0.0000 C 0 0 7.7982 -0.7486 0.0000 C 0 0 7.7949 0.7484 0.0000 O 0 0 6.4874 1.5096 0.0000 C 0 0 6.4878 2.7096 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 9 15 1 0 15 16 2 3 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 15 1 0 25 26 2 0 8 27 2 3 27 28 1 0 27 29 1 0 29 4 1 0 29 30 2 0 30 1 1 0 M END > 1280 > Ethyl_Biscoumacetate > -3.66 > c1ccc2OC(=O)C(C(C(=O)OCC)C3=C(O)c4ccccc4OC3=O)=C(O)c2c1 > (A) low $$$$ Amikacin SciTegic05121109362D 40 42 0 0 0 0 999 V2000 2.6153 -11.7021 0.0000 N 0 0 2.6135 -10.5021 0.0000 C 0 0 1.3132 -9.7527 0.0000 C 0 0 1.3111 -8.2519 0.0000 C 0 0 2.3496 -7.6507 0.0000 O 0 0 0.0107 -7.5025 0.0000 C 0 0 -1.0279 -8.1036 0.0000 O 0 0 0.0086 -6.0017 0.0000 N 0 0 -1.2918 -5.2523 0.0000 C 0 0 -2.5887 -6.0060 0.0000 C 0 0 -3.8899 -5.2597 0.0000 C 0 0 -4.9274 -5.8626 0.0000 N 0 0 -3.8941 -3.7597 0.0000 C 0 0 -5.1945 -3.0103 0.0000 O 0 0 -6.4941 -3.7609 0.0000 C 0 0 -6.4909 -5.2610 0.0000 O 0 0 -7.7883 -6.0138 0.0000 C 0 0 -7.7819 -7.5147 0.0000 C 0 0 -6.7405 -8.1109 0.0000 N 0 0 -9.0890 -5.2667 0.0000 C 0 0 -10.1269 -5.8689 0.0000 O 0 0 -9.0923 -3.7667 0.0000 C 0 0 -10.1328 -3.1690 0.0000 O 0 0 -7.7949 -3.0138 0.0000 C 0 0 -7.7975 -1.8138 0.0000 O 0 0 -2.5972 -3.0060 0.0000 C 0 0 -2.6007 -1.8060 0.0000 O 0 0 -1.2961 -3.7523 0.0000 C 0 0 0.0031 -3.0008 0.0000 O 0 0 0.0029 -1.5000 0.0000 C 0 0 1.3033 -0.7523 0.0000 O 0 0 1.3061 0.7477 0.0000 C 0 0 2.6088 1.4930 0.0000 C 0 0 3.6461 0.8895 0.0000 O 0 0 0.0085 1.5001 0.0000 C 0 0 0.0107 2.7001 0.0000 O 0 0 -1.2920 0.7525 0.0000 C 0 0 -2.3301 1.3545 0.0000 N 0 0 -1.2948 -0.7475 0.0000 C 0 0 -2.3351 -1.3455 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 15 1 0 24 25 1 0 13 26 1 0 26 27 1 0 26 28 1 0 28 9 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 30 1 0 39 40 1 0 M END > 1285 > Amikacin > -0.5 > NCCC(O)C(=O)NC2CC(N)C(OC1OC(CN)C(O)C(O)C1O)C(O)C2OC3OC(CO)C(O)C(N)C3O > (C) high $$$$ Glyburide SciTegic05121109362D 33 35 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 O 0 0 -3.6387 -0.8963 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 -1.0351 -3.6026 0.0000 O 0 0 1.3039 -3.7494 0.0000 N 0 0 1.3070 -5.2502 0.0000 C 0 0 2.6078 -5.9988 0.0000 C 0 0 2.6109 -7.4996 0.0000 C 0 0 3.9100 -8.2497 0.0000 C 0 0 3.9100 -9.7497 0.0000 C 0 0 2.6110 -10.4997 0.0000 C 0 0 2.6110 -12.0005 0.0000 S 0 0 1.5716 -12.6002 0.0000 O 0 0 2.6105 -13.2005 0.0000 O 0 0 3.9103 -12.7517 0.0000 N 0 0 3.9104 -14.2525 0.0000 C 0 0 2.8709 -14.8522 0.0000 O 0 0 5.2096 -15.0037 0.0000 N 0 0 5.2097 -16.5046 0.0000 C 0 0 6.5072 -17.2573 0.0000 C 0 0 6.5042 -18.7573 0.0000 C 0 0 5.2036 -19.5047 0.0000 C 0 0 3.9061 -18.7520 0.0000 C 0 0 3.9091 -17.2520 0.0000 C 0 0 1.3119 -9.7497 0.0000 C 0 0 1.3119 -8.2497 0.0000 C 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 6 9 2 0 9 1 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 18 32 1 0 32 33 2 0 33 15 1 0 M END > 1290 > Glyburide > -5.09 > c1c(Cl)ccc(OC)c1C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2 > (A) low $$$$ Diosgenin SciTegic05121109362D 30 35 0 0 0 0 999 V2000 -5.8127 -1.0986 0.0000 C 0 0 -5.8127 -2.6167 0.0000 C 0 0 -6.8481 -3.2233 0.0000 O 0 0 -4.4943 -3.3558 0.0000 C 0 0 -3.2160 -2.6167 0.0000 C 0 0 -1.9176 -3.3558 0.0000 C 0 0 -0.5992 -2.6167 0.0000 C 0 0 -0.5992 -1.0986 0.0000 C 0 0 0.6991 -0.3396 0.0000 C 0 0 2.1173 -0.8190 0.0000 C 0 0 3.0162 0.3995 0.0000 C 0 0 4.4344 0.8589 0.0000 O 0 0 4.4943 2.2372 0.0000 C 0 0 5.6329 2.6966 0.0000 O 0 0 7.3308 2.1773 0.0000 C 0 0 8.0499 3.5355 0.0000 C 0 0 8.9510 4.3280 0.0000 C 0 0 6.7715 3.0562 0.0000 C 0 0 5.3732 3.5355 0.0000 C 0 0 3.0162 2.8364 0.0000 C 0 0 2.6858 3.9901 0.0000 C 0 0 2.1173 1.5980 0.0000 C 0 0 0.6991 1.1186 0.0000 C 0 0 0.8275 2.3117 0.0000 C 0 0 -0.5992 1.8976 0.0000 C 0 0 -1.9176 1.1186 0.0000 C 0 0 -1.9176 -0.3396 0.0000 C 0 0 -3.2160 -1.0986 0.0000 C 0 0 -3.2119 0.1014 0.0000 C 0 0 -4.4943 -0.3396 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 13 1 0 13 20 1 0 20 21 1 0 20 22 1 0 22 11 1 0 22 23 1 0 23 9 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 8 1 0 27 28 1 0 28 5 1 0 28 29 1 0 28 30 1 0 30 1 1 0 M END > 1295 > Diosgenin > -7.32 > C1C(O)CC2=CCC3C4CC5OC6(OCC(C)CC6)C(C)C5C4(C)CCC3C2(C)C1 > (A) low $$$$