name stringlengths 1 69 | smiles stringlengths 3 199 | p_np int64 0 1 |
|---|---|---|
sulbenicillin | CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)[S](O)(=O)=O)C(=O)N2[C@H]1C(O)=O | 0 |
suncillin | [Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N[S]([O-])(=O)=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O | 0 |
Auxeomycin | [Cl-].CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O.[H+] | 0 |
Chlortetracycline | CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O | 0 |
doxycycline | O.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(=C(N)/O)/C(=O)[C@@]3(O)C(=O)C2=C(O)c4c(O)cccc14 | 0 |
oxytetracycline | O.O.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O | 0 |
TetraCycline | CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O | 0 |
Demeclocycline | CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O | 0 |
amicycline | CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(N)c(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O | 0 |
clomocycline | CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCO)C1=O | 0 |
demecycline | CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4cccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O | 0 |
lymecycline | [Cl-].CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)\O)C1=O.[H+] | 0 |
nitrocycline | CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O)[N+]([O-])=O | 0 |
Kanamycin | NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O | 0 |
Amikacin | NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O | 1 |
arbekacin | NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O | 0 |
bekanamycin | NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O | 0 |
butikacin | NCCC(O)CNC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC3OC(CO)C(O)C(N)C3O | 0 |
dibekacin | NCC1CCC(N)C(O1)OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O | 0 |
gentamicin | CNC(C)C1CCC(N)C(O1)OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O | 0 |
isepamicin | CNC1C(O)C(OCC1(C)O)OC2C(O)C(OC3OC(CN)C(O)C(O)C3O)C(N)CC2NC(=O)C(O)CN | 0 |
propikacin | NCC1OC(OC2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O | 0 |
tobramycin | NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O | 0 |
alpiropride | C1=C(C(=CC(=C1[S](NC)(=O)=O)N)OC)C(NCC2N(CCC2)CC=C)=O | 1 |
amisulpride | C1=C([S](CC)(=O)=O)C(=CC(=C1C(NCC2N(CCC2)CC)=O)OC)N | 1 |
etacepride | C1=C(C(C)=O)C=CC(=C1C(NCC2N(CCC2)CC)=O)OC | 1 |
sulmepride | C1=C(C(=CC=C1[S](N)(=O)=O)OC)C(NCC2N(CCC2)C)=O | 1 |
sultopride | C1=C([S](CC)(=O)=O)C=CC(=C1C(NCC2N(CCC2)CC)=O)OC | 1 |
veralipride | C1=C([S](N)(=O)=O)C=C(C(=C1C(NCC2N(CCC2)CC=C)=O)OC)OC | 1 |
prosulpride | C1=C([S](N)(=O)=O)C=CC(=C1C(NCC2N(CCC2)CCC)=O)OC | 1 |
remoxipride | [C@H]2(CNC(C1=C(C=CC(=C1OC)Br)OC)=O)N(CCC2)CC | 1 |
sulpiride | C1=C([S](=O)(=O)N)C=CC(=C1C(NCC2N(CC)CCC2)=O)OC | 1 |
cp102 | c1cn(CCO)c(CC)c(O)c1=O | 0 |
cp107 | c1cn(CCCCO)c(CC)c(O)c1=O | 0 |
cp20 | CN1C=CC(=O)C(=C1C)O | 1 |
cp21 | CCN1C=CC(=O)C(=C1C)O | 1 |
cp24 | CCCCN1C=CC(=O)C(=C1C)O | 1 |
cp25 | CCCCCN1C=CC(=O)C(=C1C)O | 1 |
cp29 | c1cn(CCCCC)c(C)c(O)c1=O | 1 |
cp41 | c1cn(CCCO)c(C)c(O)c1=O | 0 |
cp94 | CCN1C=CC(=O)C(=C1CC)O | 1 |
trimipramine | CC(CN(C)C)CN1c2ccccc2CCc3ccccc13 | 1 |
Desmethyldesipramine | N1(c2c(CCc3c1cccc3)cccc2)CCCN | 1 |
clomipramine | CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13 | 1 |
desipramine | CNCCCN1c2ccccc2CCc3ccccc13 | 1 |
imipramine | CN(C)CCCN1c2ccccc2CCc3ccccc13 | 1 |
imipraminoxide | C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCC[N+](C)(C)[O-] | 1 |
cianopramine | C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)CC3)CCCN(C)C | 1 |
metapramine | C1=CC=CC2=C1C(CC3=C(N2C)C=CC=C3)NC | 1 |
prazepine | C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCCN(C)C | 1 |
trifluperidol | OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3cccc(c3)C(F)(F)F | 1 |
Bromperidol | OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3 | 1 |
haloperidol | OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 | 1 |
moperone | Cc1ccc(cc1)C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2 | 1 |
aceperone | C1=CC=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)CNC(C)=O | 1 |
clofluperol | C1=C(C(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)O)Cl)C(F)(F)F | 1 |
haloperidol-decanoate | C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Cl | 1 |
amiperone | C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)C(N(C)C)=O)Cl | 1 |
bromperidol-decanoate | C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Br | 1 |
doxorubicin | COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO | 0 |
Daunorubicin | COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O | 0 |
amrubicin | [Cl-].CC(=O)[C@@]1(N)C[C@H](O[C@H]2C[C@H](O)[C@H](O)CO2)c3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c3C1.[H+] | 0 |
carubicin | CC1OC(CC(N)C1O)OC2C[C@@](O)(Cc3c(O)c4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(C)=O | 0 |
detorubicin | CCOC(OCC)C(=O)OCC(=O)C1(O)CC(OC2CC(N)C(O)C(C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1 | 0 |
esorubicin | COc1cccc2C(=O)c3c(O)c4C[C@@](O)(C[C@@H](OC5CC(N)CC(C)O5)c4c(O)c3C(=O)c12)C(=O)CO | 0 |
idarubicin | C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(C)=O | 0 |
leurubicin | COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO | 0 |
medorubicin | CC1OC(CC(N)C1O)OC2CC(O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)CO | 0 |
Cyclohexane | C1CCCCC1 | 1 |
Gabapentin | NCC1(CCCCC1)CC(O)=O | 1 |
Lomustine | ClCCN(N=O)C(=O)NC1CCCCC1 | 1 |
ethinamate | NC(=O)OC1(CCCCC1)C#C | 1 |
hexapropymate | NC(=O)OC1(CCCCC1)CC#C | 1 |
cimemoxin | C(C1CCCCC1)NN | 1 |
cimepanol | CC(C(C1CCCCC1)O)C | 1 |
cyprodenate | C(C1CCCCC1)CC(OCCN(C)C)=O | 1 |
procymate | C(C(C1CCCCC1)OC(N)=O)C | 1 |
cefaclor | N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3 | 0 |
cefadroxil | CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(O)=O | 0 |
cefalexin | CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(O)=O | 0 |
cefaloram | CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(O)=O | 0 |
cefedrolor | CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)c(Cl)c3)C2=O)C(O)=O | 0 |
cefprozil | O.C/C=C/C1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(O)=O | 0 |
cefsumide | CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3cccc(N[S](C)(=O)=O)c3)C2=O)C(O)=O | 0 |
cephaloglycin | O.O.CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(O)=O | 0 |
theophylline | CN1C(=O)N(C)c2nc[nH]c2C1=O | 0 |
caffeine | Cn1cnc2N(C)C(=O)N(C)C(=O)c12 | 1 |
Paraxanthine | Cn1cnc2NC(=O)N(C)C(=O)c12 | 1 |
Theobromine | Cn1cnc2N(C)C(=O)NC(=O)c12 | 1 |
denbufylline | C1=NC2=C([N]1CC(C)=O)C(N(CCCC)C(N2CCCC)=O)=O | 1 |
dimethazan | C1=NC2=C([N]1CCN(C)C)C(N(C)C(N2C)=O)=O | 1 |
etamiphyllin | C1=NC2=C([N]1CCN(CC)CC)C(N(C)C(N2C)=O)=O | 1 |
proxyphylline | C1=NC2=C([N]1CC(C)O)C(N(C)C(N2C)=O)=O | 1 |
pethidine | CCOC(=O)C1(CCN(C)CC1)c2ccccc2 | 1 |
demerol | [H+].[Cl-].CCOC(=O)C1(CCN(C)CC1)c2ccccc2 | 1 |
alphameprodine/betameprodine | [C@]2(C1=CC=CC=C1)([C@H](CN(C)CC2)CC)OC(CC)=O | 1 |
ketobemidone | C1=C(C=CC=C1C2(CCN(C)CC2)C(CC)=O)O | 1 |
picenadol | [C@]2(C1=CC(=CC=C1)O)([C@H](CN(C)CC2)C)CCC | 1 |
sameridine | C1=CC=CC=C1C2(C(N(CC)C)=O)CCN(CCCCCC)CC2 | 1 |
alphaprodine(betaprodine) | C2=C(C1(C(CN(C)CC1)C)OC(CC)=O)C=CC=C2 | 1 |
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