zinc_id
stringlengths 16
16
| smiles
stringlengths 4
148
|
|---|---|
ZINC001330267289 | CN(C[C@@H](O)C1CC1)C(=O)C(=O)N[C@H]1CSC1(C)C |
ZINC001440497712 | CCO[C@H](C(=O)N1CCOC2(CN(CC3CC3)C2)C1)c1ccccc1 |
ZINC001239444477 | CSc1ccccc1NC(=S)N1CCNC[C@@H]1c1cccs1 |
ZINC000600037251 | O=C(Nc1cc(Br)ccc1F)c1cnn(-c2ccccc2Cl)c1 |
ZINC000725012357 | CC(C)OC1CCN(CC[C@H]2CNCCS2(=O)=O)CC1 |
ZINC000466528967 | CCOC(=O)c1cc(F)c(OC)c(S(=O)(=O)N[C@@H]2COc3ccc(F)cc32)c1 |
ZINC001459167087 | C[C@H](C(=O)N1CC(=O)N(C)[C@H]1c1ccccc1)N1CCN(C(=O)OC(C)(C)C)CC1=O |
ZINC001240457689 | CCOC(=O)c1cc(-c2ccc3c(c2)CCNC3)cnc1F |
ZINC001198523825 | Cc1cnn(CC2CCC2)c1NC(=S)NC1CCCC1 |
ZINC001704607490 | C=CCO[C@H](C)C(=O)N1CC[C@@H](N(CC)C(=O)c2ccnc(C)n2)C1 |
ZINC001579734142 | Cc1ccc2nc(CNC(=O)N3CC[C@@H]4CC[C@@]43CN)[nH]c2c1 |
ZINC000402246839 | O=C(C[C@H]1C[C@H]2C=C[C@H]1CC2)c1ccccc1Br |
ZINC000663740002 | Cc1cc(CO)cc(NCCNS(=O)(=O)c2ccc(Cl)s2)n1 |
ZINC001333901994 | COc1ccc(CCNC(=O)C(=O)NC[C@H]2C[C@H](OC)C2)cn1 |
ZINC000087423910 | CCCN[C@@H](CCC[C@H]1CCCO1)c1cnn(C)c1 |
ZINC000124613515 | COCC[C@@H](C)NCC[C@@H](C)c1ccc(OC)cc1 |
ZINC001304497743 | Cc1cccc(Cn2c(C3CCCC3)nnc2N2CCC[C@@H](NC(=O)C(C)C)C2)c1 |
ZINC000790552370 | C=CC[C@]1(C(=O)Nc2ccn(CCc3ccncc3)n2)CCCN1C(=O)OC(C)(C)C |
ZINC000616288928 | CC[C@H](NC(=O)c1cc(SC)ccc1O)[C@H](O)C(C)C |
ZINC000850942587 | CC(C)N1CCO[C@@H](COC(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2)C1 |
ZINC001522787587 | CCCN(C(=O)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1)[C@@H](COC)C(=O)OCC |
ZINC000399284225 | CC[C@]1(C)CCN(C(=O)c2cc(C(=O)O)on2)C1 |
ZINC001827068829 | C[C@@H](C(=O)N1CCCC[C@@H]1C1CCN(C(=O)c2ccn3nccc3c2)CC1)n1cccc1C=O |
ZINC000762907392 | CCc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)CC)c2)cc1 |
ZINC000451192014 | Fc1ccc(SCCn2cnc3c2CCCC3)cc1 |
ZINC001095699976 | CCCN1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)c1cc(C(N)=O)cn1C |
ZINC001379382785 | CCn1nc(C)c(CNC[C@@H](C)NC(=O)c2cnn(C(C)(C)C)c2)n1 |
ZINC000629355225 | CC[C@H](OC)C(=O)NC[C@H](NC(=O)[C@@H](CC)OC)c1c(F)cccc1F |
ZINC000489582671 | CCCC[C@H](CCC)NS(=O)(=O)NCCC |
ZINC001677111828 | COCCNC[C@@H](O)CN(C)C(=O)c1ccccc1-n1cccc1 |
ZINC001642308183 | COc1cc(CCCNC(=O)CCCNC(=O)OC(C)(C)C)cc(OC)c1O |
ZINC000063817538 | CSCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H](CNC(=O)OC(C)(C)C)C1 |
ZINC000151773485 | Cn1c(C(=O)N[C@H]2CC[C@@H](CO)CC2)cc2cc(C(F)(F)F)ccc21 |
ZINC000480736105 | COC[C@H](NC(=O)c1ccc2cc(I)ccc2n1)C(=O)OC |
ZINC000951007715 | CCC[C@@H]1C[C@H]1C(=O)N[C@H]1CCCN(C(=O)c2noc3c2COCC3)C1 |
ZINC001533308198 | O=C(C[C@@H]1C[C@H]1C1CC1)NC[C@H](O)CNC(=O)c1cnn2cccnc12 |
ZINC000871987981 | CCOc1ccc(S(=O)(=O)N2CCC3(COC3)C2)cc1C(=O)O |
ZINC000357173064 | NC(=O)NCc1ccc(C(=O)N2CCCn3nccc32)cc1 |
ZINC001616248300 | CCO[C@@]1(c2nnc(N3CCN(C(C)C)CC3)n2CC2(CS(C)(=O)=O)CC2)CCOC1 |
ZINC000593055408 | COc1ccc(C2(NC(=O)c3sccc3SC)CCOCC2)cc1 |
ZINC001832818203 | C/C(=C/C(=O)N1CCCC[C@H]1C1CCN(C(=O)C(C)(C)C)CC1)C(=O)O |
ZINC000346671537 | Cc1nn(C(C)C)cc1/C=C\c1nc(C(=O)O)ccc1C#N |
ZINC001499107791 | CCOc1ccc(C(=O)NC[C@H]2CCN2CC(=O)N(CC)CC)cc1 |
ZINC001071200220 | CCCN1CC[C@]2(C1)CN(C(=O)c1cc(C)co1)C[C@H](C)O2 |
ZINC000520142739 | Cc1cc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)nc(C(C)C)n1 |
ZINC000659985759 | O=C1C[C@@H](CN2CC[C@H]2c2ccc(Cl)cc2)CN1 |
ZINC000851417285 | O=C(OC[C@@H]1C[C@@H]2C[C@@H]2C1)c1cn2ccnc2s1 |
ZINC001642967174 | Cc1c(CN(C)Cc2nc(-c3cccc(Cl)c3Cl)cs2)cnn1C |
ZINC001763244236 | CC[C@@H]1[C@@H](C)CCN1c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)NC1CCCCC1 |
ZINC001148395175 | COC(=O)c1ccc(CN2CCN(C(=O)c3ccc(OC(C)C)cc3)CC2)cc1 |
ZINC000130034566 | CC[C@H](C)[C@H](CO)N[C@@H](C)CSC(C)(C)C |
ZINC000481408380 | COc1ccc(CCCN[C@H](C)c2ccc(SC)c(OC)c2)cc1OC |
ZINC000661226655 | C[C@@]1(C(F)F)CN(C(=O)N[C@@H]2CCN(c3ccccc3F)C2)CCO1 |
ZINC001488990093 | CC(C)CNCC[C@H]1[C@H](C)CCCN1C(=O)c1cnn(C2CCC2)c1 |
ZINC001128164777 | C[C@@H](CNC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)c1ccc(C(F)(F)F)cc1 |
ZINC001786097931 | C[C@@H]1CC[C@H](C(=O)NC2(c3ccc(NC(=O)[C@@H](O)C(C)(C)C)cc3)CCC2)O1 |
ZINC000267206512 | COCCCCCNC(=O)Nc1ccc(C[C@H]2CC(=O)NC2=O)cc1 |
ZINC001436877551 | CCN(CC)S(=O)(=O)c1cc(C(=O)N(CC(C)C)c2ccc(C)cc2)ccc1OC |
ZINC000616915016 | C[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(F)cc1 |
ZINC000948324493 | CN(C(=O)C1=CCOCC1)[C@H]1CCCN(Cc2ccsc2)CC1 |
ZINC000986296172 | C[C@H]1[C@@H](NCc2cncs2)CCN1C(=O)c1nnn(C(C)(C)C)n1 |
ZINC000276533602 | O=C1C[C@@H](Cc2ccccc2)C(=O)N1C[C@@H](O)COc1cccc([N+](=O)[O-])c1 |
ZINC001206992182 | COc1cccc2c1CC[C@@H](NCc1ccnc(N3CCSCC3)c1)C2 |
ZINC000228663024 | CNCc1nnnn1C[C@@H](C)[S@](C)=O |
ZINC000347887027 | O=C(NCCCC(=O)N1CCc2ccccc21)N[C@H]1C[C@H]1C(F)F |
ZINC001216358397 | CNS(=O)(=O)c1ccc(-c2nc(-c3ccc(OC)c(Cl)c3)no2)cc1 |
ZINC000933282028 | CC1(C)COCCN1CCNC(=O)C(=O)NCc1cnn(CC2CCC2)c1 |
ZINC000190982753 | COC[C@@H]1CCCN(C(=O)NCC[C@@H](C)CC(C)(C)C)C1 |
ZINC001601463601 | O=C(NC[C@@H](Cc1ccc2ccccc2c1)C(=O)O)c1cc(O)ncn1 |
ZINC001814369978 | COCC(=O)N[C@H]1CCc2nc(NC(=O)[C@@H](O)c3ccccc3)sc2C1 |
ZINC001449387723 | CCN(CCNC(=O)c1ccn(C)n1)C(=O)CNS(=O)(=O)NC |
ZINC000680172390 | C[C@H](Oc1ccccc1NC(=O)C(=O)N1CCC([C@@H]2CCOC2)CC1)c1ccccc1 |
ZINC000936174526 | O=C(CC1CC1)N1C[C@@H]2C[C@H]1CN2C(=O)c1cnn2c1CCCC2 |
ZINC001097084260 | COc1cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3Cc2cccnc2C)ncn1 |
ZINC001779460117 | O=C(c1cccnn1)N1CC[C@]2(C1)CN(C(=O)c1scnc1C(F)(F)F)CCO2 |
ZINC001070564169 | Cc1c[nH]cc1C(=O)N1C[C@@H](NC[C@H]2CCOC2)[C@H](c2cn(C)cn2)C1 |
ZINC001081244194 | C=Cc1ccc(C(=O)N2C[C@@H](O)[C@@H](CNC(=O)CCSC)C2)cc1 |
ZINC000841324470 | C[C@@H](C[C@H](O)c1ccco1)NC(=O)Nc1ccc(CN)cc1 |
ZINC001803199795 | CC(C)(C)c1cc(C(=O)N2CC[C@H](CNC(=O)C3(c4ccc(O)cc4)CC3)[C@@H]2c2cccnc2)ccn1 |
ZINC000097123666 | CCCn1nc(C)c([N+](=O)[O-])c1N1CCCC[C@H]1CN |
ZINC000336312538 | C[C@@H]1CN(C(=O)NCCC#N)CC(C)(C)O1 |
ZINC000105505777 | CNC(=O)[C@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(F)c(F)c1 |
ZINC000596629766 | CCOC(=O)[C@H](CC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C)C(C)=O |
ZINC001463516586 | COc1ccc2c(c1)CCC(S(=O)(=O)NC[C@@H]1C[C@H]3CC[C@H]1C3)=C2 |
ZINC000263020676 | O=C(O)[C@H]1Cc2c(Br)cccc2CN1C(=O)CCc1nccs1 |
ZINC000882161788 | CO[C@@H]1[C@H](C)[C@@H](N=c2cc[nH]c(C(=O)N3CCOCC3)c2)C1(C)C |
ZINC000409497618 | CS(=O)(=O)c1ccc(OCCCC(=O)N2CCCS(=O)(=O)CC2)cc1 |
ZINC000046799047 | Cc1ccc(S(=O)(=O)NCc2coc(-c3cccs3)n2)cc1C(N)=O |
ZINC001063263290 | CC(C)CC(=O)N1CCC[C@H](CCNc2ccc(C#N)nc2)C1 |
ZINC000516365979 | Cc1cc(C)n(-c2ccc(CNc3c([N+](=O)[O-])ncn3C)c(C(F)(F)F)c2)n1 |
ZINC000895264439 | CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H](NC(=O)N2CCOCCN2)C1 |
ZINC000921496845 | CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2COC[C@H]2C)c2ccccc12 |
ZINC000493826304 | CS[C@@H](CO)[C@H](C)NC(=O)C(=O)Nc1ccc2c(c1)CCCN2C(C)=O |
ZINC001567798329 | O=C(C[C@@H]1CC[C@@H]2C[C@@H]12)NC1CN(CCOCCO)C1 |
ZINC001832812787 | CCCC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3cnc[nH]3)CCO2)C1 |
ZINC000358609003 | CC[C@H](C)CC(=O)N(C)CC(C)(CO)CO |
ZINC000134015877 | Cc1cc(=O)c(C(=O)N2C[C@H](C)CCC[C@@H]2C)nn1-c1ccccc1 |
ZINC000415286497 | Cc1c(NC(=O)NC[C@@H]2CNCCO2)cccc1C(F)(F)F |
ZINC000211869129 | CC/C(C=O)=C/c1ccccc1OC(C)C |
ZINC001821370900 | Cc1cc(C(=O)Nc2cc([C@H]3CCCCN3C(=O)c3cc4ccoc4cn3)[nH]n2)cc(C)c1C(=O)O |
Subsets and Splits