zinc_id
stringlengths 16
16
| smiles
stringlengths 4
148
|
|---|---|
ZINC001222449077 | C#C[C@@H]1CCC[C@H]1OCc1cc(C)no1 |
ZINC000128408095 | CC(C)n1cccc1C(=O)N(CCO)Cc1cc(Br)ccc1F |
ZINC000756107244 | C[C@H]1CN(C)C[C@H]1NC1CCN(CC2CCCCC2)CC1 |
ZINC001416491640 | CCc1n[nH]cc1C(=O)NC1(CNC(=O)[C@H](F)C(C)C)CCCC1 |
ZINC000222157318 | CC[C@@H]1CC[C@H](O)[C@@H](Oc2ccc3c(c2)CCC(=O)N3)C1 |
ZINC000790645903 | COC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)F)cc2)c(F)c1 |
ZINC001456293909 | CCO[C@H](C(=O)NC1CN(C(=O)Cc2ccon2)C1)C1CC1 |
ZINC000715977439 | CCn1cc([C@H](C)N(CC2CC2)C[C@H]2CCCN2)nn1 |
ZINC001244086475 | Nc1ccnc2cc(-c3c(F)ccc(C4CC4)c3F)ccc12 |
ZINC001767080258 | CCN1CCCN(c2nnc(-c3cccc(Br)c3)n2CC2CCCCC2)CC1=O |
ZINC001634819867 | C[C@@H](CC(=O)NC[C@@H](CO)Cc1cccnc1)c1ccc(F)c(Br)c1 |
ZINC001748166840 | CNC(=O)[C@H]1CCCN(c2nnc(C(C)C)n2C[C@H](CC(C)C)N(C)C)C1 |
ZINC001161386361 | Cc1cc(F)ccc1CNCCCNC(=O)[C@@H]1CC[C@H]2C[C@H]2C1 |
ZINC001762480227 | Cc1nc2n(n1)CCN(c1nnc(Cc3ccc(Cl)cc3)n1CCS(=O)(=O)NC(C)C)C2 |
ZINC000820280598 | C[C@](CO)(NCc1ccc(-c2nn[nH]n2)s1)c1ccccc1 |
ZINC001639689593 | C[C@@H]1CN(c2nc(C(F)F)nc3ccc(F)cc23)[C@@H]2CCCC[C@@H]12 |
ZINC001611854044 | Cc1ccsc1CCn1c(-c2cccc(OC(F)F)c2)nnc1N1CCO[C@@H](COC(C)C)C1 |
ZINC001831411083 | CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC([C@H]2CCCCN2C(=O)CCC(N)=O)CC1 |
ZINC001704143690 | CCc1cc(C(=O)N[C@H](C)CCNC(=O)[C@H]2CC[C@H](CC)CC2)no1 |
ZINC000924209841 | COC(=O)Cc1c(C(=O)NC[C@H]2CCC3(CCC3)CO2)[nH]c2ccccc12 |
ZINC000181899942 | Cc1ccc2c(c1)[C@@H](NC(=O)N1CCC[C@H](C3OCCO3)C1)[C@H](C)C2 |
ZINC001738620197 | Cc1ncoc1C(=O)N1C[C@H]2C[C@H]1[C@@H]2NC(=O)CCCCCC(C)C |
ZINC001690500450 | C=CCCOCCn1c(-c2cc(Br)cn2C)nnc1N1CCCN(C(C)C)CC1 |
ZINC000651876752 | CCc1nc(C2CCN(C(=O)CC3C4CC5CC(C4)CC3C5)CC2)n[nH]1 |
ZINC001187026219 | O=C(C[C@H]1OC[C@H]2CN(C(=O)c3ccc(OC[C@@H]4CCCO4)cc3)CC[C@H]21)NC1CCC1 |
ZINC001602389216 | O=C(O)c1ccc(OCCCCCCO)cc1Cl |
ZINC001268629985 | O=C(NC/C=C/CNC/C(Cl)=C/Cl)[C@@H]1CC2CCC1CC2 |
ZINC001721371579 | O=C(CCOc1ccc(F)cc1)NC1CN(C(=O)C[C@@H]2C=CCC2)C1 |
ZINC000999476818 | CCNC1CC(N(C)C(=O)c2cc(C(C)(C)C)oc2C)C1 |
ZINC000062992297 | CCC(=N)N(C)[C@H](C)c1cccs1 |
ZINC000307229236 | CC1(CN2CCCN2)CCC1 |
ZINC001458244346 | CCOc1ccccc1C(F)(F)C(=O)N[C@@H]1CCC[C@H]2CN(Cc3ccccc3)C[C@@H]21 |
ZINC001660229642 | CCn1cc(CN(C)CCCNC(=O)c2c(C)noc2C2CC2)nn1 |
ZINC001474193092 | CC[C@H](C)CN(C)c1ccc(F)cc1CNCc1ccc(C)cn1 |
ZINC000533044421 | Cc1cc(C(=O)N2CCC[C@H]([C@H]3CCOC3)C2)no1 |
ZINC001473099350 | CCOc1ccccc1[C@@H](CC)NC(=O)Cn1nc(C(=O)OC)nc1Cl |
ZINC000656371489 | CC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccccc1C(=O)N1CCCCC1 |
ZINC000998969810 | Cc1ccccc1CN[C@@H]1CCCN(C(=O)c2c[nH]c(C#N)c2)C1 |
ZINC001845730596 | CC[C@H](O)C(=O)N1CC2(CCCN2C(=O)c2ccn3c(C)cc(C)nc23)C1 |
ZINC001155324204 | O=C(C=C1CCCCC1)NCCCNCc1nc2ccc(F)cc2o1 |
ZINC001200080955 | CC[C@@H]1C[C@H]1CNC(=O)Nc1ccccc1C(=O)NC(C)(C)C |
ZINC000350159532 | CCOC(=O)C1(CNC(=O)c2cncn2-c2ccccc2)CC1 |
ZINC000189246327 | C[C@@H](C1CC1)n1cc(NCc2cnc(N3CCOCC3)s2)cn1 |
ZINC000187442274 | Cc1cnccc1CNC(=O)c1ccc(CN2C[C@H](C)O[C@H](C)C2)cc1 |
ZINC000117524086 | CC(C)[C@@H]1CCCCN1C(=O)C(=O)Nc1cccc(S(C)(=O)=O)c1 |
ZINC001618118554 | CC(=O)Nc1cc([N+](=O)[O-])c(Cl)cc1C(=O)Nc1cc(-c2ccco2)nn1C(C)C |
ZINC000638004125 | COc1cccc(C[C@H](N)C(=O)NCCc2ccc(F)cc2Cl)c1 |
ZINC001509101511 | C[C@@H](CNC(=O)c1cn2ccccc2n1)N(C)C(=O)Cn1nccn1 |
ZINC000618469360 | Cc1ccc2oc(CNC(=O)c3cc(C)n(C)c3C)cc2c1 |
ZINC000994929552 | Cc1csc(C(=O)N[C@H]2CC[C@@H](CNCc3cnn(C)c3)C2)c1 |
ZINC000389910442 | CC(C)[C@H]1CS/C(=N/Cc2cn(C)nn2)N1 |
ZINC001011201576 | C[C@@H]1CC[C@H](C(=O)N2CCN(C(=O)c3cn(C4CCC4)nn3)CC2)O1 |
ZINC001743677137 | CC[C@H](C)c1nnc(N2CCC3(CCC3)C2)n1CC1([S@](C)=O)CCC1 |
ZINC000744055156 | Cc1csc2nc(COC(=O)C3(Cc4cccc(Cl)c4)CCCC3)cc(=O)n12 |
ZINC000167535471 | C[C@@H]1OCCN(C(=O)c2ccc3c(=O)n(C)c(S)nc3c2)[C@@H]1C |
ZINC000156188724 | CCN(C(=O)C[C@@H]1CCCN1)[C@@H]1CCSc2ccc(Br)cc21 |
ZINC000396700682 | C[C@@H]1NCCC[C@@H]1NC[C@@H]1CCCN1C(=O)OC(C)(C)C |
ZINC001448127982 | CO[C@H](C(=O)NC[C@H](C)NC(=O)c1ccnc(C)n1)C1CCCC1 |
ZINC000007627741 | CCCNC(=O)[C@@H](C)NC(=O)Cc1coc2ccc3ccccc3c12 |
ZINC000271546679 | O=C(N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)c1cnc[nH]1 |
ZINC001185620129 | C[C@H]1[C@H](c2ccccc2)CCN1c1cc(Br)c(C#N)cc1F |
ZINC000798522639 | C[C@@]1(CNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)CCN(Cc2ccccc2)C1 |
ZINC001750167862 | CON(C)c1nnc(CC(C)(C)C)n1CCCNc1ccccn1 |
ZINC000179602623 | Cc1ccc(O)c(NC(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)c1 |
ZINC000284518387 | CC[C@H](NC(=O)C(=O)NC[C@@H](c1ccco1)N(C)C)C(=O)N1CCOCC1 |
ZINC001683191499 | CC(C)[C@@H]1C[C@H]1NC(=O)NCCCc1c(Cl)cccc1Cl |
ZINC000741191397 | CCOC(=O)N1[C@H](C(=O)NCc2cc(CC)no2)CC[C@@H]1c1ccc(C)o1 |
ZINC000582192189 | CC(C)NS(=O)(=O)N1CC[C@@](O)(C(F)F)C1 |
ZINC000083022617 | COc1cc(C)c(/C=C(/C#N)C(=O)c2ccoc2C)cc1OC |
ZINC001412584680 | CO[C@H](C)C(=O)N[C@H](C)CN(C)C(=O)COc1ccc(F)c(F)c1 |
ZINC000786552304 | CC(C)c1nc(NCC2(O)CN(C(=O)OC(C)(C)C)C2)nc(N(C)C)n1 |
ZINC000194135252 | Cc1cc2cc(NC(=O)NCCCN(C)C(=O)OC(C)(C)C)ccc2[nH]1 |
ZINC000187477960 | N#Cc1cc(F)ccc1NC(=O)N1Cc2ccccc2C2(CC2)C1 |
ZINC001758852682 | Cc1cc(C(=O)NCC[C@@H](C)NC(=O)c2ccc(Cl)cc2)c(C)o1 |
ZINC001725120364 | C[C@@H](NCC1CC1)[C@@H](C)NC(=O)Cc1ccco1 |
ZINC001313205501 | CC1CCC(N(C(=O)N[C@H](Cn2ccnc2)c2ccccc2)C2CC2)CC1 |
ZINC001060674443 | CCOCCCC(=O)N[C@H]1CC[C@H](CNC(=O)C=C2CCC2)CC1 |
ZINC000261616501 | Cc1ccccc1CNC(=O)[C@H](C)N1C[C@@H](N)[C@H](c2ccccc2)C1 |
ZINC000955992062 | CCn1cc(C(=O)NC[C@@H]2CCCN2C(=O)[C@H]2COC(=O)N2)c(C)n1 |
ZINC000357465771 | Cc1cc(NC(=O)C(=O)N(CC(F)F)C2CC2)nn1-c1ccccc1 |
ZINC001164256777 | Cc1c(C(=O)N2[C@@H](C)[C@H](C)NC(=O)[C@H]2C)cnn1-c1cccc(Cl)c1 |
ZINC000361089453 | C[C@H](O)C[C@H](C)NC(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1 |
ZINC001734321621 | CC(=O)Nc1cccc(CN[C@@H](C)CN(C)C(=O)C=C2CCC2)c1 |
ZINC000478165425 | Cc1nccc(-c2cccc(NC(=O)C(=O)NCCCNC(=O)c3ccc(F)cc3)c2)n1 |
ZINC001761509908 | C[C@@](O)(Cn1c(C(=O)N2CCCC2)nnc1N(CCC#N)CC1CC1)c1ccsc1 |
ZINC000628250204 | CCn1cc(O[C@@H]2CN(C(=O)Cn3ccnc3C)C[C@H]2O)cn1 |
ZINC001396767997 | CC(=O)N1CC[C@@H](N(C)C(=O)CCCC(=O)N(C)C)C1 |
ZINC001300114859 | COc1ccc(CCc2nnc(N3C[C@H](C)O[C@H](C)C3)n2Cc2cnnn2C)cc1 |
ZINC000175632603 | C[C@H]1CCCN1C(=O)NCC[C@@H](C)N(C)Cc1ccccc1 |
ZINC001777605696 | O=C(O)[C@@H]1C[C@@H](C(=O)O)CN(C[C@H](O)CCc2ccccc2)C1 |
ZINC000545456024 | COc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cc1OC(C)C |
ZINC001453321232 | CCCCn1c(SCC(=O)N(CC)[C@H]2CCN(C)C2)nc2cc(C(F)(F)F)ccc21 |
ZINC001043812085 | C[C@@H](CC(=O)N1CC(O)(CNC(=O)c2cnn[nH]2)C1)c1cnn(C)c1 |
ZINC001519768178 | COc1ccc(NC(=O)N[C@@H](C)c2ncccc2C)cc1N1CCCCC1=O |
ZINC000625769174 | C[C@H](CCN1CCCC(F)(F)CC1)N1CCCC(F)(F)CC1 |
ZINC000131425179 | CCN[C@H](c1ccc(Cl)cc1F)c1nccnc1OC |
ZINC001711270211 | CN1C[C@](C)(Cn2c([C@H]3CCCOC3)nnc2N2CC[C@@H](C(N)=O)C2)C1=O |
ZINC000790017560 | Cc1ccc(S(=O)(=O)NC2CCN(CCS(C)(=O)=O)CC2)c(Cl)n1 |
ZINC001401974196 | CC(C)[C@H]1C[C@H]1C(=O)NCC1(NCc2cncc(F)c2)CC1 |
ZINC000051004158 | Cc1ccccc1NC(=O)Cn1ccnc1CN |
Subsets and Splits