name stringlengths 1 69 | smiles stringlengths 3 199 | p_np int64 0 1 |
|---|---|---|
aztreonam | C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc([NH3+])n2)C(=O)N1[S]([O-])(=O)=O | 0 |
carumonam | NC(=O)OCC1[C@H](NC(=O)C(=N/OCC(O)=O)\c2csc(N)n2)C(=O)N1[S](O)(=O)=O | 0 |
gloximonam | CO/N=C(C(=O)N[C@H]1[C@H](C)N(OCC(=O)OCC(=O)OC(C)(C)C)C1=O)/c2csc(N)n2 | 0 |
oximonam | CO\N=C(C(=O)NC1[C@H](C)N(OCC(O)=O)C1=O)\c2csc(N)n2 | 0 |
tigemonam | CC1(C)[C@H](NC(=O)C(=N\OCC(O)=O)/c2csc(N)n2)C(=O)N1O[S](O)(=O)=O | 0 |
dihydrocodeine | COc1ccc2C[C@@H]3[C@@H]4CC[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C | 1 |
dihydromorphine | CN1CCC23C4CCC(O)C2Oc5c(O)ccc(CC14)c35 | 1 |
hydromorphinol | [C@@]125C3=C4C[C@H]([C@@]1(CC[C@@H]([C@@H]2OC3=C(C=C4)O)O)O)N(C)CC5 | 1 |
methyldihydromorphine | [C@@H]25CC1=CC=C(C4=C1[C@@]3([C@H]2CC[C@@H]([C@@H]3O4)OC)CCN5C)O | 1 |
desomorphine | C1=CC(=C3C2=C1CC5C4C2(C(O3)CCC4)CCN5C)O | 1 |
prednisone | C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO | 0 |
clobetasone | [C@@]23(F)[C@H]([C@H]1[C@@]([C@@]([C@H](C1)C)(O)C(=O)CCl)(CC2=O)C)CCC4=CC(=O)C=C[C@]34C | 1 |
clobetasone-butyrate | [C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)C(C3)=O)C[C@@H]4C)C)(OC(CCC)=O)C(CCl)=O | 1 |
chloroprednisone | [C@H]24[C@H]1[C@@]([C@](C(COC(C)=O)=O)(O)CC1)(CC([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)Cl)C)=O)C | 1 |
meprednisone | [C@H]12[C@@]([C@](C(CO)=O)(O)[C@H](C1)C)(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C | 1 |
Hydrochlorothiazide | N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl | 0 |
hydroflumethiazide | N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1C(F)(F)F | 0 |
Methyclothiazide | CN1C(CCl)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O | 0 |
Polythiazide | CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O | 0 |
Trichlormethiazide | N[S](=O)(=O)c1cc2c(NC(N[S]2(=O)=O)C(Cl)Cl)cc1Cl | 0 |
thiothixene | CN1CCN(CC/C=C/2c3ccccc3Sc4ccc(cc24)[S](=O)(=O)N(C)C)CC1 | 1 |
clopenthixol | OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(Cl)cc24)CC1 | 1 |
flupentixol | OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 | 1 |
clopenthixol/zuclopenthixol | C1=C(Cl)C=CC3=C1\C(C2=C(C=CC=C2)S3)=C/CCN4CCN(CCO)CC4 | 1 |
clotixamide(clotixamide) | CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3ccc(cc23)Cl)CC1 | 1 |
phenobarbital | CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 | 1 |
difebarbamate | C2=C(C1(C(N(C(=O)N(C1=O)CC(COCCCC)OC(N)=O)CC(COCCCC)OC(N)=O)=O)CC)C=CC=C2 | 1 |
febarbamate | C2=C(C1(C(N(CC(COCCCC)OC(N)=O)C(=O)NC1=O)=O)CC)C=CC=C2 | 1 |
eterobarb | C2=C(C1(C(N(C(=O)N(C1=O)COC)COC)=O)CC)C=CC=C2 | 1 |
mephobarbital(methylphenobarbital) | C2=C(C1(C(N(C(NC1=O)=O)C)=O)CC)C=CC=C2 | 1 |
36 | CN(CCC=C1c2ccccc2CCc2ccccc12)C | 1 |
amitriptyline | CN(C)CCC=C1c2ccccc2CCc3ccccc13 | 1 |
nortriptyline | CNCCC=C1c2ccccc2CCc3ccccc13 | 1 |
amitriptylinoxide | C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CCC[N+](C)(C)[O-] | 1 |
cotriptyline | C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CC(CN(C)C)=O | 1 |
SKF89124 | CCCN(CCc1c2c(c(cc1)O)NC(=O)C2)CCC | 1 |
SKF101468 | CCCN(CCc1c2c(ccc1)NC(=O)C2)CCC | 1 |
SKF101468 | C1C(Nc2c1c(ccc2)CCN(CCC)CCC)=O | 1 |
SKF89124 | C1C(Nc2c1c(ccc2O)CCN(CCC)CCC)=O | 1 |
ropinirole | C2=C(C1=C(NC(C1)=O)C=C2)CCN(CCC)CCC | 1 |
compound 34 | O=C(C)Nc1cc(c2csc(N=C(N)N)n2)ccc1 | 0 |
16 | c1ccc(cc1)c1csc(n1)N=C(N)N | 1 |
17 | c1ccc(cc1N)c1csc(n1)N=C(N)N | 1 |
19 | CNC(=NC#N)Nc1cccc(c1)c1csc(n1)N=C(N)N | 0 |
Y-G19 | n1c(scc1c1ccccc1)CCN | 0 |
etomidate | CCOC(=O)c1cncn1C(C)c2ccccc2 | 1 |
efetozole | C1=CC=CC=C1C(C)[N]2C=CN=C2C | 1 |
flutomidate | C1=C(C(OCC)=O)[N](C=N1)C(C)C2=CC=C(C=C2)F | 1 |
metomidate | C1=NC=C([N]1C(C2=CC=CC=C2)C)C(=O)OC | 1 |
propoxate | C1=NC=C([N]1C(C2=CC=CC=C2)C)C(OCCC)=O | 1 |
hyoscyamine | CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c3ccccc3 | 1 |
atropine | CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 | 0 |
homatropine | CN1C2CCC1CC(C2)OC(=O)C(O)c3ccccc3 | 0 |
atromepine | C1=CC=CC=C1C(C(OC2CC3N(C)C(C2)CC3)=O)(CO)C | 1 |
atropine(hyoscyamine) | C1=CC=CC=C1C(C(OC2CC3N(C)C(C2)CC3)=O)CO | 1 |
fluoxetine | C2=C(C(OC1=CC=C(C=C1)C(F)(F)F)CCNC)C=CC=C2 | 1 |
nisoxetine | C1=CC=CC=C1C(OC2=CC=CC=C2OC)CCNC | 1 |
seproxetine | NCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 | 1 |
tomoxetine | [C@H](OC1=C(C=CC=C1)C)(C2=CC=CC=C2)CCNC | 1 |
etiracetam(levetiracetam) | C(C(N1C(CCC1)=O)C(N)=O)C | 1 |
oxiracetam | C(N1CC(O)CC1=O)C(N)=O | 1 |
piracetam | C(N1C(CCC1)=O)C(N)=O | 1 |
pramiracetam | C(N1C(CCC1)=O)C(NCCN(C(C)C)C(C)C)=O | 1 |
brosuximide | C2=C(C1C(NC(C1)=O)=O)C=CC=C2Br | 1 |
fenimide | C2=C(C1(C(C(=O)NC1=O)CC)C)C=CC=C2 | 1 |
phensuximide | C1=CC=CC=C1C2C(N(C)C(C2)=O)=O | 1 |
methsuximide(mesuximide) | C2=C(C1(C(N(C)C(C1)=O)=O)C)C=CC=C2 | 1 |
amineptine | C3=C2C([NH2+]CCCCCCC(O)=O)C1=CC=CC=C1CCC2=CC=C3.[Cl-] | 1 |
cyheptamide | C1=CC=CC3=C1C(C2=C(C=CC=C2)CC3)C(N)=O | 1 |
oxitriptyline | CN(C)C(=O)COC2c1ccccc1CCc3ccccc23 | 1 |
butriptyline | C1=CC=CC3=C1C(C2=CC=CC=C2CC3)CC(CN(C)C)C | 1 |
allomethadione | C(N1C(C(C)OC1=O)=O)C=C | 1 |
dimethadione | CC1(C(NC(O1)=O)=O)C | 1 |
paramethadione | C(C)C1(C)C(=O)N(C(O1)=O)C | 1 |
trimethadione | CC1(C(N(C(O1)=O)C)=O)C | 1 |
algestone-acetonide | CC14C5(C(CC1C3C(C2(C(=CC(=O)CC2)CC3)C)CC4)OC(O5)(C)C)C(C)=O | 1 |
halcinonide | [C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)CC1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CCl)=O | 1 |
rofleponide | [C@H]23[C@@]([C@@]1(O[C@@H](O[C@@H]1C2)CCC)C(=O)CO)(C[C@H](O)[C@@]4(F)[C@H]3C[C@H](F)C5=CC(=O)CC[C@]45C)C | 1 |
flurandrenolide(fludroxycortide) | [C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)[C@H](C2)F)C)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CO)=O | 1 |
clindamycin | CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O | 0 |
clindamycin-phosphate | CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]2O | 0 |
lincomycin | CCCC1CC(N(C)C1)C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O | 0 |
mirincamycin | CCCCCC1CNC(C1)C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O | 0 |
cefazaflur | [Na+].Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSC(F)(F)F)C3=O)C([O-])=O | 0 |
cefivitril | Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CS\C=C/C#N)C3=O)C(O)=O | 0 |
cefmetazole | CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C | 0 |
cefminox | CO[C@]1(NC(=O)CSC[C@@H](N)C(O)=O)[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C | 0 |
medazepam | CN1CCN=C(c2ccccc2)c3cc(Cl)ccc13 | 1 |
fletazepam | C1=C(Cl)C=CC2=C1C(=NCCN2CC(F)(F)F)C3=CC=CC=C3F | 1 |
metaclazepam | C1=C(Br)C=CC2=C1C(=NCC(N2C)COC)C3=CC=CC=C3Cl | 1 |
tuclazepam | C1=C2C(=CC=C1)N(C(Cl)(CN=C2C3=CC=CC=C3Cl)CO)C | 1 |
Thiopental | CCCC(C)C1(CC)C(=O)NC(=S)NC1=O | 0 |
methitural | C(C1(C(NC(=S)NC1=O)=O)C(CCC)C)CSC | 1 |
thiamylal | C(C1(C(NC(=S)NC1=O)=O)C(CCC)C)C=C | 1 |
thiotetrabarbital | C(C1(C(CCC)CC)C(NC(=S)NC1=O)=O)C | 1 |
fleroxacin | CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(O)=O | 0 |
lomefloxacin | CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 | 0 |
norfloxacin | CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCNCC3 | 0 |
pefloxacin | CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3 | 0 |
cetirizine | OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 | 0 |
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