name stringlengths 1 69 | smiles stringlengths 3 199 | p_np int64 0 1 |
|---|---|---|
betamethadol | C2=C(C(CC(N(C)C)C)(C(CC)O)C1=CC=CC=C1)C=CC=C2 | 1 |
bifemelane | [H+].C2=C(CC1=CC=CC=C1)C(=CC=C2)OCCCCNC.[Cl-] | 1 |
bromodiphenhydramine(bromazine) | C2=C(C(OCCN(C)C)C1=CC=CC=C1)C=CC(=C2)Br | 1 |
bufenadrine | C2=C(C(C1=CC=CC=C1)OCCN(C)C)C(=CC=C2)C(C)(C)C | 1 |
chlorphenoxamine | C2=C(C(C1=CC=CC=C1)(OCCN(C)C)C)C=CC(=C2)Cl | 1 |
clemeprol | C1=CC=CC(=C1)C(C(CN(C)C)O)C2=CC=C(C=C2)Cl | 1 |
isomethadone | C1=CC=CC=C1C(C2=CC=CC=C2)(C(CN(C)C)C)C(CC)=O | 1 |
methadone(levomethadone) | C1=CC=CC=C1C(C2=CC=CC=C2)(C(CC)=O)CC(N(C)C)C | 1 |
normethadone | C2=C(C(C1=CC=CC=C1)(CCN(C)C)C(CC)=O)C=CC=C2 | 1 |
Pentobarbital | CCCC(C)C1(CC)C(=O)NC(=O)NC1=O | 1 |
secobarbital | CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O | 1 |
allobarbital | C=CCC1(CC=C)C(=O)NC(=O)NC1=O | 1 |
amobarbital | CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | 1 |
Methohexital | CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O | 1 |
butabarbital | CCC(C)C1(CC)C(=O)NC(=O)NC1=O | 1 |
aprobarbital | C(C1(C(NC(=O)NC1=O)=O)C(C)C)C=C | 1 |
barbital | C(C1(C(NC(=O)NC1=O)=O)CC)C | 1 |
carbubarb | C(C1(C(NC(=O)NC1=O)=O)CCCC)COC(N)=O | 1 |
metharbital | C(C1(C(NC(N(C1=O)C)=O)=O)CC)C | 1 |
proxibarbal | C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)O | 1 |
tetrabarbital | C(C1(C(CCC)CC)C(NC(=O)NC1=O)=O)C | 1 |
brallobarbital | C(C1(C(NC(=O)NC1=O)=O)CC=C)C(=C)Br | 1 |
butalbital | C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)C | 1 |
nealbarbital | C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)(C)C | 1 |
talbutal | C(C(C)C1(CC=C)C(=O)NC(NC1=O)=O)C | 1 |
vinbarbital | C(C1(C(NC(=O)NC1=O)=O)C(=C/CC)/C)C | 1 |
vinylbital | C(C(C1(C(NC(=O)NC1=O)=O)C=C)C)CC | 1 |
GR85571 | c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CN(CC1)C(=O)C)=O | 1 |
GR89696 | c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OC)CN1CCCC1)=O | 1 |
GR89696_et | c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OCC)CN1CCCC1)=O | 1 |
GR89696_pr | c1(CC(N2[C@H](CN(CC2)C(=O)OCCC)CN2CCCC2)=O)cc(c(cc1)Cl)Cl | 1 |
GR94839 | c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](CN(C(=O)C)CC1)C[N@@]1C[C@H](O)CC1 | 0 |
GR94839_A | c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(C(F)(F)F)cc1 | 0 |
GR94839_B | c1(ccc(cc1)SC)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O | 0 |
GR94839_C | c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(cc(c1)F)F | 0 |
GR94839_D | c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(ccc1)OC | 0 |
GR94839_E | c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(N(=O)=O)cc1 | 0 |
GR94839_F | c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(OC)cc1 | 0 |
GR94839_G | c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)cc(ccc1)N(=O)=O | 0 |
GR94839_H | c1(ccccc1)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O | 0 |
GR94839_I | c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc([S@](=O)C)cc1 | 0 |
GR94839_L | c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(S(=O)(=O)C)cc1 | 0 |
Sankyo | c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](C[N@@](C)CC1)CN1CCCC1 | 1 |
SB205563 | c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](C[N@@]2C[C@@H](CC2)O)C[N@](CC1)CCO)=O | 0 |
12 | CCNC(=NC#N)NCCSCc1c(cccn1)Br | 0 |
Y-G 15 | n(ccc1)c(c1)CCN(C)C | 1 |
Y-G 14 | n(ccc1)c(c1)CCNC | 1 |
Ethionamide | CCc1cc(ccn1)C(N)=S | 1 |
isoniazid | NNC(=O)c1ccncc1 | 0 |
Nicotinyl alcohol | OCc1cccnc1 | 0 |
pirbuterol | CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 | 0 |
Y-G14 | c1c(nccc1)CCNC | 1 |
Y-G15 | c1c(nccc1)CCN(C)C | 1 |
5-66 | c1cc(CCNC)ncc1 | 1 |
5-67 | c1cc(CCN(C)C)ncc1 | 1 |
tamitinol | CCNCc1c(O)c(C)ncc1CSC | 1 |
nicotinamide | C(C1=CN=CC=C1)(=O)N | 1 |
nikethamide | C1=CC=NC=C1C(N(CC)CC)=O | 1 |
tamitinol | C1=C(C(=C(O)C(=N1)C)CNCC)CSC | 1 |
iproniazid | C1=CN=CC=C1C(NNC(C)C)=O | 1 |
acrocinonide | [C@]12(OC(O[C@@H]1CC3C2(CC(O)C4(F)C3CCC5=CC(=O)C=CC45C)C)C=C)C(=O)CO | 1 |
amcinafal | [C@H]23C([C@@]1(OC(O[C@@H]1C2)(CC)CC)C(=O)CO)(C[C@H](O)[C@@]4(F)C3CCC5=CC(=O)C=CC45C)C | 1 |
desonide | [C@]12(OC(O[C@@H]1C[C@@H]3C2(CC(O)[C@H]4C3CCC5=CC(=O)C=CC45C)C)(C)C)C(=O)CO | 1 |
flucloronide(fluclorolone-acetonide) | [C@@]23(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C5C(CC3Cl)([C@]4(C(=O)CO)OC(O[C@@H]4C5)(C)C)C)C | 1 |
flumoxonide | [C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)C(OC)OC | 1 |
fluocinonide | [C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C)=O)=O | 1 |
itrocinonide | [C@]34([C@H]([C@H]2C(F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5O[C@H](O[C@@]45C(O[C@@H](OC(OCC)=O)C)=O)CCC)C | 1 |
tralonide | [C@]12(OC(O[C@@H]1CC3C2(C[C@H](Cl)[C@@]4(Cl)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)CF | 1 |
triclonide | [C@H]23C([C@@]1(OC(O[C@@H]1C2)(C)C)C(=O)CCl)(C[C@H](Cl)[C@@]4(Cl)C3C[C@H](F)C5=CC(=O)C=CC45C)C | 1 |
budesonide | [C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)C[C@H]4OC(O5)CCC)C)C(CO)=O | 1 |
flunisolide-acetate | [C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@H]4C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)COC(=O)C | 1 |
fluocinolone-acetonide | [C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CO)=O | 1 |
procinonide | [C@@]23(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C5C(CC3O)([C@]4(C(=O)COC(=O)CC)OC(O[C@@H]4C5)(C)C)C)C | 1 |
triamcinolone-acetonide | [C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CO)=O | 1 |
triamcinolone-hexacetonide | [C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(CC(C)(C)C)=O)=O | 1 |
prochlorperazine | CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 | 1 |
perphenazine-HCl | OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 | 1 |
thiethylperazine | CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1 | 1 |
trifluroperazine | CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 | 1 |
acetophenazine | CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(CCO)CC4)c2c1 | 1 |
carphenazine | CCC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(CCO)CC4)c2c1 | 1 |
dixyrazine | CC(CN1CCN(CCOCCO)CC1)CN2c3ccccc3Sc4ccccc24 | 1 |
fluphenazine | OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 | 1 |
butaperazine | C1=C(C(CCC)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(C)CC4 | 1 |
carphenazine/carfenazine | C1=C(C=CC3=C1N(CCCN2CCN(CC2)CCO)C4=C(S3)C=CC=C4)C(CC)=O | 1 |
fluphenazine-enanthate | C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCOC(CCCCCC)=O)CC4 | 1 |
perphenazine | C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCO)CC4 | 1 |
thiopropazate | C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCOC(C)=O)CC4 | 1 |
thioproperazine | C1=CC=CC2=C1N(C3=C(S2)C=CC(=C3)[S](N(C)C)(=O)=O)CCCN4CCN(CC4)C | 1 |
trifluoperazine | C1=C(C=CC3=C1N(CCCN2CCN(CC2)C)C4=C(S3)C=CC=C4)C(F)(F)F | 1 |
amoxicillin | O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O | 0 |
ampicillin | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O | 0 |
carbenicillin | CC1(C)S[C@@H]2[C@H](NC(=O)C(C(O)=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O | 0 |
penicillin G | CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O | 0 |
aspoxicillin | CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)c3ccc(O)cc3 | 0 |
clometocillin | COC(C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)c3ccc(Cl)c(Cl)c3 | 0 |
metampicillin | CC1(C)SC2C(NC(=O)C(N=C)c3ccccc3)C(=O)N2C1C(O)=O | 0 |
penamecillin | CC(=O)OCOC(=O)C1N2C(SC1(C)C)C(NC(=O)Cc3ccccc3)C2=O | 0 |
penicillin | [Na].CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(O)=O | 0 |
pivampicillin | CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O | 0 |
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