| 1 |
Amigdalin |
-0.9740000000000001 |
1 |
457.4320000000001 |
7 |
3 |
7 |
202.31999999999996 |
-0.77 |
OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O |
| 2 |
Fenfuram |
-2.885 |
1 |
201.22500000000002 |
1 |
2 |
2 |
42.24 |
-3.3 |
Cc1occc1C(=O)Nc2ccccc2 |
| 3 |
citral |
-2.5789999999999997 |
1 |
152.237 |
0 |
0 |
4 |
17.07 |
-2.06 |
CC(C)=CCCC(C)=CC(=O) |
| 4 |
Picene |
-6.617999999999999 |
2 |
278.354 |
0 |
5 |
0 |
0.0 |
-7.87 |
c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43 |
| 5 |
Thiophene |
-2.2319999999999998 |
2 |
84.14299999999999 |
0 |
1 |
0 |
0.0 |
-1.33 |
c1ccsc1 |
| 6 |
benzothiazole |
-2.733 |
2 |
135.191 |
0 |
2 |
0 |
12.89 |
-1.5 |
c2ccc1scnc1c2 |
| 7 |
2,2,4,6,6'-PCB |
-6.545 |
1 |
326.437 |
0 |
2 |
1 |
0.0 |
-7.32 |
Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl |
| 8 |
Estradiol |
-4.138 |
1 |
272.388 |
2 |
4 |
0 |
40.46 |
-5.03 |
CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O |
| 9 |
Dieldrin |
-4.533 |
1 |
380.913 |
0 |
5 |
0 |
12.53 |
-6.29 |
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl |
| 10 |
Rotenone |
-5.246 |
1 |
394.42300000000023 |
0 |
5 |
3 |
63.22 |
-4.42 |
COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C |
| 11 |
2-pyrrolidone |
0.243 |
1 |
85.10600000000001 |
1 |
1 |
0 |
29.1 |
1.07 |
O=C1CCCN1 |
| 12 |
2-Chloronapthalene |
-4.063 |
1 |
162.61899999999997 |
0 |
2 |
0 |
0.0 |
-4.14 |
Clc1ccc2ccccc2c1 |
| 13 |
1-Pentene |
-2.01 |
1 |
70.135 |
0 |
0 |
2 |
0.0 |
-2.68 |
CCCC=C |
| 14 |
Primidone |
-1.8969999999999998 |
1 |
218.256 |
2 |
2 |
2 |
58.2 |
-2.64 |
CCC1(C(=O)NCNC1=O)c2ccccc2 |
| 15 |
Tetradecane |
-5.45 |
1 |
198.39399999999995 |
0 |
0 |
11 |
0.0 |
-7.96 |
CCCCCCCCCCCCCC |
| 16 |
2-Chloropropane |
-1.585 |
1 |
78.542 |
0 |
0 |
0 |
0.0 |
-1.41 |
CC(C)Cl |
| 17 |
2-Methylbutanol |
-1.0270000000000001 |
1 |
88.14999999999999 |
1 |
0 |
2 |
20.23 |
-0.47 |
CCC(C)CO |
| 18 |
Benzonitrile |
-2.03 |
1 |
103.12399999999997 |
0 |
1 |
0 |
23.79 |
-1.0 |
N#Cc1ccccc1 |
| 19 |
Diazinon |
-3.989 |
1 |
304.35200000000003 |
0 |
1 |
7 |
53.47 |
-3.64 |
CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C |
| 20 |
2-Undecanol |
-3.096 |
1 |
172.312 |
1 |
0 |
8 |
20.23 |
-2.94 |
CCCCCCCCCC(C)O |
| 21 |
2,2',3,4,6-PCB |
-6.627000000000001 |
1 |
326.437 |
0 |
2 |
1 |
0.0 |
-7.43 |
Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl |
| 22 |
Lenacil |
-3.355 |
1 |
234.29899999999995 |
1 |
3 |
1 |
54.86 |
-4.593999999999999 |
O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3 |
| 23 |
Phorate |
-3.747 |
1 |
260.38599999999997 |
0 |
0 |
8 |
18.46 |
-4.11 |
CCOP(=S)(OCC)SCSCC |
| 24 |
Phenacetin |
-2.342 |
1 |
179.219 |
1 |
1 |
3 |
38.33 |
-2.35 |
CCOc1ccc(NC(=O)C)cc1 |
| 25 |
Dinitramine |
-4.479 |
1 |
322.243 |
1 |
1 |
5 |
115.54000000000002 |
-5.47 |
CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O |
| 26 |
1-Heptanol |
-1.751 |
1 |
116.204 |
1 |
0 |
5 |
20.23 |
-1.81 |
CCCCCCCO |
| 27 |
Theophylline |
-1.452 |
1 |
180.16699999999997 |
1 |
2 |
0 |
72.68 |
-1.39 |
Cn1c(=O)n(C)c2nc[nH]c2c1=O |
| 28 |
Butethal |
-1.974 |
1 |
212.249 |
2 |
1 |
4 |
75.27000000000001 |
-1.661 |
CCCCC1(CC)C(=O)NC(=O)NC1=O |
| 29 |
P,P'-DDE |
-6.553 |
1 |
318.0300000000001 |
0 |
2 |
2 |
0.0 |
-6.9 |
ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 |
| 30 |
Methyl octanoate |
-2.608 |
1 |
158.24099999999999 |
0 |
0 |
6 |
26.3 |
-3.17 |
CCCCCCCC(=O)OC |
| 31 |
1,4-Diethylbenzene |
-3.633 |
1 |
134.22199999999998 |
0 |
1 |
2 |
0.0 |
-3.75 |
CCc1ccc(CC)cc1 |
| 32 |
Terbufos |
-4.367 |
1 |
288.44 |
0 |
0 |
7 |
18.46 |
-4.755 |
CCOP(=S)(OCC)SCSC(C)(C)C |
| 33 |
Phenmedipham |
-4.229 |
1 |
300.314 |
2 |
2 |
3 |
76.66 |
-4.805 |
COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1 |
| 34 |
1,1-Dichloroethylene |
-1.939 |
1 |
96.94399999999999 |
0 |
0 |
0 |
0.0 |
-1.64 |
ClC(=C)Cl |
| 35 |
1-Methylfluorene |
-4.478 |
1 |
180.25000000000003 |
0 |
3 |
0 |
0.0 |
-5.22 |
Cc1cccc2c1Cc3ccccc32 |
| 36 |
Valeraldehyde |
-1.103 |
1 |
86.13399999999999 |
0 |
0 |
3 |
17.07 |
-0.85 |
CCCCC=O |
| 37 |
Diphenylamine |
-3.8569999999999998 |
2 |
169.227 |
1 |
2 |
2 |
12.03 |
-3.5039999999999996 |
N(c1ccccc1)c2ccccc2 |
| 38 |
Fenothiocarb |
-3.2969999999999997 |
1 |
253.367 |
0 |
1 |
6 |
29.540000000000003 |
-3.927 |
CN(C)C(=O)SCCCCOc1ccccc1 |
| 39 |
Piperophos |
-4.637 |
1 |
353.4900000000001 |
0 |
1 |
9 |
38.77 |
-4.15 |
CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C |
| 40 |
1-Iodoheptane |
-3.904 |
1 |
226.101 |
0 |
0 |
5 |
0.0 |
-4.81 |
CCCCCCCI |
| 41 |
3-Chlorobiphenyl |
-4.685 |
1 |
188.657 |
0 |
2 |
1 |
0.0 |
-4.88 |
c1c(Cl)cccc1c2ccccc2 |
| 42 |
4-Pentene-1-ol |
-0.7909999999999999 |
1 |
86.134 |
1 |
0 |
3 |
20.23 |
-0.15 |
OCCCC=C |
| 43 |
Cyclobutyl-5-spirobarbituric acid |
-0.527 |
1 |
168.15200000000002 |
2 |
2 |
0 |
75.27 |
-1.655 |
O=C2NC(=O)C1(CCC1)C(=O)N2 |
| 44 |
menthol |
-2.782 |
1 |
156.269 |
1 |
1 |
1 |
20.23 |
-2.53 |
CC(C)C1CCC(C)CC1O |
| 45 |
Isopropyl formate |
-0.684 |
1 |
88.106 |
0 |
0 |
2 |
26.3 |
-0.63 |
CC(C)OC=O |
| 46 |
2-Heptanol |
-1.6780000000000002 |
1 |
116.20399999999998 |
1 |
0 |
4 |
20.23 |
-1.55 |
CCCCCC(C)O |
| 47 |
p-Bromoacetanilide |
-3.012 |
1 |
214.06199999999998 |
1 |
1 |
1 |
29.1 |
-3.083 |
CC(=O)Nc1ccc(Br)cc1 |
| 48 |
brompyrazone |
-3.005 |
1 |
266.098 |
1 |
2 |
1 |
60.910000000000004 |
-3.127 |
c1ccccc1n2ncc(N)c(Br)c2(=O) |
| 49 |
nifedipine |
-4.248 |
1 |
346.33900000000017 |
1 |
2 |
4 |
107.77 |
-4.76 |
COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C |
| 50 |
2,7-dimethylquinoline |
-3.342 |
1 |
157.216 |
0 |
2 |
0 |
12.89 |
-1.94 |
c2c(C)cc1nc(C)ccc1c2 |
| 51 |
1-Octyne |
-2.509 |
1 |
110.19999999999999 |
0 |
0 |
4 |
0.0 |
-3.66 |
CCCCCCC#C |
| 52 |
cyclobarbital |
-2.421 |
1 |
236.27099999999993 |
2 |
2 |
2 |
75.27000000000001 |
-2.17 |
CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 |
| 53 |
Chrysene |
-5.568 |
2 |
228.29399999999998 |
0 |
4 |
0 |
0.0 |
-8.057 |
c1ccc2c(c1)ccc3c4ccccc4ccc23 |
| 54 |
Bromacil |
-3.4189999999999996 |
1 |
261.11899999999997 |
1 |
1 |
2 |
54.86 |
-2.523 |
CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O |
| 55 |
2,2',3,3',5,6-PCB |
-7.185 |
1 |
360.88200000000006 |
0 |
2 |
1 |
0.0 |
-8.6 |
Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl |
| 56 |
2-Methylphenol |
-2.281 |
1 |
108.13999999999999 |
1 |
1 |
0 |
20.23 |
-0.62 |
Cc1ccccc1O |
| 57 |
2,2,5-Trimethylhexane |
-3.6310000000000002 |
1 |
128.259 |
0 |
0 |
2 |
0.0 |
-5.05 |
CC(C)CCC(C)(C)C |
| 58 |
1,4-Dimethylnaphthalene |
-4.147 |
1 |
156.228 |
0 |
2 |
0 |
0.0 |
-4.14 |
Cc1ccc(C)c2ccccc12 |
| 59 |
6-Methylchrysene |
-5.931 |
1 |
242.321 |
0 |
4 |
0 |
0.0 |
-6.57 |
Cc1cc2c3ccccc3ccc2c4ccccc14 |
| 60 |
2-Pentanone |
-0.846 |
1 |
86.13399999999999 |
0 |
0 |
2 |
17.07 |
-0.19 |
CCCC(=O)C |
| 61 |
2,2',3,3',5,5',6,6'-PCB |
-8.304 |
1 |
429.77200000000016 |
0 |
2 |
1 |
0.0 |
-9.15 |
Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl |
| 62 |
Methyl butyrate |
-1.545 |
1 |
116.15999999999998 |
0 |
0 |
3 |
26.3 |
-0.82 |
CCCOC(=O)CC |
| 63 |
Triamcinolone |
-2.734 |
1 |
394.43900000000014 |
4 |
4 |
2 |
115.06000000000002 |
-3.68 |
CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO |
| 64 |
p-Aminophenol |
-1.2309999999999999 |
1 |
109.12799999999999 |
2 |
1 |
0 |
46.25 |
-0.8 |
Nc1ccc(O)cc1 |
| 65 |
Benznidazole |
-2.3209999999999997 |
1 |
260.253 |
1 |
2 |
5 |
90.06 |
-2.81 |
O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2 |
| 66 |
Atovaquone(0,430mg/ml) - neutral |
-6.269 |
1 |
366.84400000000016 |
1 |
4 |
2 |
54.37 |
-5.931 |
OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O |
| 67 |
Trietazine |
-3.233 |
1 |
229.71499999999997 |
1 |
1 |
5 |
53.940000000000005 |
-4.06 |
CCNc1nc(Cl)nc(n1)N(CC)CC |
| 68 |
Pyrazinamide |
-0.674 |
1 |
123.11499999999998 |
1 |
1 |
1 |
68.87 |
-0.667 |
NC(=O)c1cnccn1 |
| 69 |
Carbromal |
-2.198 |
1 |
237.09699999999998 |
2 |
0 |
3 |
72.19 |
-2.68 |
CCC(Br)(CC)C(=O)NC(N)=O |
| 70 |
2,2'-PCB |
-4.984 |
1 |
223.102 |
0 |
2 |
1 |
0.0 |
-5.27 |
Clc1ccccc1c2ccccc2Cl |
| 71 |
nitrofurantoin |
-1.2429999999999999 |
1 |
238.15899999999996 |
1 |
2 |
3 |
118.04999999999998 |
-3.38 |
O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 |
| 72 |
Nitrofen |
-5.361000000000001 |
1 |
284.09799999999996 |
0 |
2 |
3 |
52.37 |
-5.46 |
Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2 |
| 73 |
Camphor |
-2.158 |
1 |
152.237 |
0 |
2 |
0 |
17.07 |
-1.96 |
CC1(C)C2CCC1(C)C(=O)C2 |
| 74 |
5-Allyl-5-phenylbarbital |
-2.36 |
1 |
244.25 |
2 |
2 |
3 |
75.27000000000001 |
-2.369 |
O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1 |
| 75 |
Pentyl propanoate |
-1.899 |
1 |
130.18699999999998 |
0 |
0 |
4 |
26.3 |
-2.25 |
CCCCC(=O)OCC |
| 76 |
Isopentyl acetate |
-1.817 |
1 |
130.18699999999998 |
0 |
0 |
3 |
26.3 |
-1.92 |
CC(C)CCOC(=O)C |
| 77 |
3-Hexanoyloxymethylphenyltoin |
-4.1530000000000005 |
1 |
380.444 |
1 |
3 |
8 |
75.71 |
-5.886 |
O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 |
| 78 |
2,3',5-PCB |
-5.7620000000000005 |
1 |
257.547 |
0 |
2 |
1 |
0.0 |
-6.01 |
Clc1cccc(c1)c2cc(Cl)ccc2Cl |
| 79 |
1-Bromopropane |
-1.949 |
1 |
122.993 |
0 |
0 |
1 |
0.0 |
-1.73 |
CCCBr |
| 80 |
Propiconazole |
-4.603 |
1 |
342.2260000000001 |
0 |
3 |
5 |
49.17 |
-3.4930000000000003 |
CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl |
| 81 |
Formothion |
-2.0869999999999997 |
1 |
257.27299999999997 |
0 |
0 |
6 |
55.84 |
-1.995 |
COP(=S)(OC)SCC(=O)N(C)C=O |
| 82 |
4-methylpteridine |
-1.24 |
1 |
146.15299999999996 |
0 |
2 |
0 |
51.56 |
-0.466 |
Cc1ncnc2nccnc12 |
| 83 |
Thiourea |
0.32899999999999996 |
1 |
76.12400000000001 |
2 |
0 |
0 |
52.04 |
0.32 |
NC(=S)N |
| 84 |
p-Xylene |
-3.035 |
1 |
106.16799999999999 |
0 |
1 |
0 |
0.0 |
-2.77 |
Cc1ccc(C)cc1 |
| 85 |
1,2-Diethylbenzene |
-3.6010000000000004 |
1 |
134.22199999999998 |
0 |
1 |
2 |
0.0 |
-3.28 |
CCc1ccccc1CC |
| 86 |
Hexachloroethane |
-4.215 |
1 |
236.74 |
0 |
0 |
0 |
0.0 |
-3.67 |
ClC(Cl)(Cl)C(Cl)(Cl)Cl |
| 87 |
Flucythrinate |
-6.877999999999999 |
1 |
451.46900000000005 |
0 |
3 |
9 |
68.55000000000001 |
-6.876 |
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3 |
| 88 |
1-Nitropropane |
-0.816 |
1 |
89.09399999999998 |
0 |
0 |
2 |
43.14 |
-0.8 |
CCCN(=O)=O |
| 89 |
Menthone |
-2.516 |
1 |
154.253 |
0 |
1 |
1 |
17.07 |
-2.35 |
CC(C)C1CCC(C)CC1=O |
| 90 |
RTI 24 |
-4.423 |
1 |
273.723 |
1 |
3 |
1 |
45.230000000000004 |
-5.36 |
CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 |
| 91 |
2,3-Dichloronitrobenzene |
-3.322 |
1 |
192.00100000000003 |
0 |
1 |
1 |
43.14 |
-3.48 |
O=N(=O)c1c(Cl)c(Cl)ccc1 |
| 92 |
thiamylal |
-3.063 |
1 |
254.35500000000002 |
2 |
1 |
5 |
58.2 |
-3.46 |
CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O |
| 93 |
Fluoranthene |
-4.957 |
2 |
202.25599999999997 |
0 |
4 |
0 |
0.0 |
-6.0 |
c1ccc2c(c1)c3cccc4cccc2c34 |
| 94 |
Propylisopropylether |
-1.354 |
1 |
102.17699999999998 |
0 |
0 |
3 |
9.23 |
-1.34 |
CCCOC(C)C |
| 95 |
1,3-Dimethylnaphthalene |
-4.147 |
1 |
156.22799999999998 |
0 |
2 |
0 |
0.0 |
-4.29 |
Cc1cc(C)c2ccccc2c1 |
| 96 |
diethylstilbestrol |
-5.074 |
1 |
268.356 |
2 |
2 |
4 |
40.46 |
-4.07 |
CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 |
| 97 |
Chlorothalonil |
-3.995 |
1 |
265.914 |
0 |
1 |
0 |
47.58 |
-5.64 |
c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1 |
| 98 |
2,3',4',5-PCB |
-6.312 |
1 |
291.992 |
0 |
2 |
1 |
0.0 |
-7.25 |
Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2 |
| 99 |
styrene oxide |
-1.8259999999999998 |
2 |
120.15099999999995 |
0 |
2 |
1 |
12.53 |
-1.6 |
C1OC1c2ccccc2 |
| 100 |
Isopropylbenzene |
-3.265 |
1 |
120.19499999999995 |
0 |
1 |
1 |
0.0 |
-3.27 |
CC(C)c1ccccc1 |
Datasets
Models
