zinc_id
stringlengths 16
16
| smiles
stringlengths 4
148
|
|---|---|
ZINC001847865368 | C=CCCc1ccc(C(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)[C@@H](Cl)CCC)c(O)n1 |
ZINC001450186169 | C[C@H](C(=O)N1CC(CCO)(NC(=O)[C@@H]2C[C@H]2C)C1)c1cnn(C)c1 |
ZINC000145532163 | O=C(CCC(=O)N1CCC(c2ccccc2)=N1)NC[C@@H]1CCCO[C@@H]1c1ccccc1 |
ZINC000732343905 | Cc1ccccc1CNC(=O)[C@@H](C)OC(=O)Cc1csc(-c2nc[nH]n2)n1 |
ZINC001056850416 | CC[C@H](C)CCC(=O)NCCN(CCO)C(=O)Cc1ccsc1 |
ZINC001422943358 | Cc1nc([C@H](C)N[C@H](CCNC(=O)c2cccc(O)n2)C(C)C)no1 |
ZINC001037778084 | CC[C@H]1CN(C(=O)c2cccs2)CC[C@@H]1NCc1cn(C)nc1C |
ZINC001265739032 | CS(=O)(=O)CCCNC1CCC(NC(=O)CCCF)CC1 |
ZINC000981349140 | CC(C)c1ncncc1C(=O)N[C@@H]1CC[C@H](CNC(=O)[C@H]2CC23CCC3)C1 |
ZINC000651727038 | CC[C@@H]1CN(C(=O)c2cnc3n2[C@@H](C)CCC3)CCN1Cc1ccccc1 |
ZINC001206139384 | CC(=O)Nc1nc(CN2C[C@H](N)CC(F)(F)C2)cs1 |
ZINC000470687667 | CCC1(c2ccc(Cl)cc2)CCN(C(=O)Cc2ccccc2NC(C)=O)CC1 |
ZINC001140747515 | Cc1c(O)ccc(CN(C)[C@H](C)c2cccc3ccccc23)c1O |
ZINC001593852364 | C=C(Cl)Cn1c(-c2ccccc2C)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 |
ZINC000599329326 | COC(=O)c1cc(S(=O)(=O)N(C)C[C@H]2CCCN2C)on1 |
ZINC000604644297 | C[C@H](CNC(=O)N(C)[C@@H]1CCCN(c2ccccc2)C1)COCc1ccccc1 |
ZINC001010698267 | Cc1cc(C2(C(=O)N3CCN(C(=O)c4cocn4)CC3)CC2)on1 |
ZINC001711614563 | COC1(C)CN(c2nnc(COc3ccccc3F)n2C[C@H]2CCCO[C@H]2C(C)C)C1 |
ZINC001175109323 | COc1cc(Nc2cc(Br)cc(F)c2OC)cc(OC)c1 |
ZINC001582738041 | C[C@]1(C(=O)NC[C@H]2CCCN2C(=O)c2cccc(F)c2)CCNC1=O |
ZINC000266294026 | CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2nc(C)ns2)C1 |
ZINC000093131744 | CCNC[C@H](Cc1ccco1)c1ccc(C)cc1 |
ZINC001288643828 | C[C@H](Cn1c([C@@H]2CCCCO2)nnc1N1CC[C@@H](C2CC2)C1)N(C)C(=O)OC(C)(C)C |
ZINC000504426245 | CCCC1(CNC(=O)N2CCC(n3cc(Cl)cn3)CC2)CCC1 |
ZINC000426150715 | COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CC[C@H](C(=O)NCC(F)(F)F)C1 |
ZINC000861277368 | C#CC[C@@H](COC)OC(=O)[C@H](C)Oc1ccc(C(F)(F)F)cc1 |
ZINC001794313448 | CC(C)OC(=O)c1ncccc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCOc1ccc(F)cc1)C2 |
ZINC001058769672 | C=C1CC(C)(C(=O)N(CCO)CCNC(=O)CCOC(C)C)C1 |
ZINC001608918048 | O=C(O)c1ccc2c(O)nc(CN3CC[C@@H](Oc4cccc(F)c4)C3)nc2c1 |
ZINC001393829086 | COC[C@@H](OC)C(=O)NCC1(NC(=O)Cc2ccsc2)CC1 |
ZINC001685464638 | C=C(C)CCC(=O)N1CC[C@H](NC(=O)c2c[nH]c(C#N)c2)[C@H](O)C1 |
ZINC000427972530 | CN(C(N)=O)c1cccc(NC(=O)c2cnn3c(-c4ccccc4)ccnc23)c1 |
ZINC000776162725 | Cc1ncc2c(n1)CCC[C@H]2N[C@@H]1CCCc2ccc(F)cc21 |
ZINC001616401864 | CCOc1ccc(O[C@@H](C)c2nnc(N3CCC(C#N)CC3)n2CC[C@@H]2CCCCO2)cc1 |
ZINC000040089178 | O=C(NC[C@@H]1CCOC1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 |
ZINC001191517454 | Cn1cc(-c2cc(CNC(=O)c3ncc[nH]c3=O)ccn2)cn1 |
ZINC001791510371 | O=C(CN1CCCCC1=O)Nc1ccc(C2(NC(=O)c3csc(Br)n3)CCC2)cc1 |
ZINC001692639940 | CC(C)OC1CCN(c2nnc(CN3CCCC3=O)n2CCC2(F)CCC2)CC1 |
ZINC000097718917 | Cc1cc([C@H](CCCc2ccccc2)NN)sc1Br |
ZINC000035286873 | C[C@H](SCc1cnccn1)C(=O)O |
ZINC000154168196 | O[C@H](COCc1ccc2c(c1)OCO2)COc1cccc(F)c1F |
ZINC001649034173 | CC(C)[C@H](CO)NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 |
ZINC000015232767 | CC(=O)c1ccc(OC[C@@H](O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)cc1 |
ZINC001791095390 | CN(CC(=O)Nc1ccc(C2(NC(=O)c3cc(Br)cs3)CCC2)cc1)C(=O)C(=O)O |
ZINC000761430187 | COc1ccc([C@H](NC(=O)COC(=O)C2(C)CC2)C2CC2)cc1 |
ZINC000406176078 | CC(C)(C)OC(=O)N(CC[C@@H](N)c1ccco1)C(C)(C)C |
ZINC000360830822 | COc1cc(CCNC(=O)CC2(C)CC2)ccc1Cl |
ZINC000984460770 | CC[C@@H]1[C@@H](NC(=O)c2ccccc2)CCN1C(=O)C[C@@H](C)N1CCCC1=O |
ZINC001686043717 | C[C@H](NC(=O)N1CCN(Cc2ccsc2)CC1)c1ccc2c(c1)CCCC2 |
ZINC001047917298 | CCO[C@@H]1CN(C(=O)[C@H]2CCC2(C)C)C[C@H]1CNc1nccc(C)n1 |
ZINC000915162543 | CC(C)OC(=O)c1ccc(OC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)cc1 |
ZINC000302210093 | CCC1(CC)CN(c2ccc(S(=O)(=O)Nc3ccc(F)c(F)c3)cn2)CC[S@]1=O |
ZINC000526137708 | CC[C@H](CC#N)NC(=O)C(=O)Nc1cc(Cl)cc(Br)c1OC |
ZINC001650876214 | CN(C(=O)[C@H](Cc1ccccc1)Nc1nccc(Oc2ccccc2)n1)c1ccccc1 |
ZINC000334282438 | O=C(c1ccc(NC2CCC2)nc1)N1CCc2ccccc21 |
ZINC000348651326 | CCOc1ccc(N2C(=O)N[C@@H](c3ccc4c(c3)CCO4)C2=O)c2ncccc12 |
ZINC001839303643 | O=C(c1ccc(O)c(F)c1)N1CCO[C@@]2(COCCN(C(=O)c3cccc4ccccc34)C2)C1 |
ZINC000235564482 | C[C@H]1CCCC[C@@]1(NC(=O)C(F)(F)C(F)F)C(=O)O |
ZINC000228502598 | C[C@@H](Nc1ccc2cn[nH]c2c1)C(F)F |
ZINC000688267923 | CO[C@H]1CN(C2(CN)CCC(F)(F)CC2)C[C@H]1OC |
ZINC001620205068 | CS[C@H](C)Cn1c(COc2ccccc2F)nnc1N1CCN(c2nc(C)cc(C)n2)CC1 |
ZINC000452880187 | COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C1 |
ZINC000899347276 | CC1=NN(c2ccc(S(C)(=O)=O)cc2)C(=O)[C@@H]1C(C)C |
ZINC000503432402 | COc1ccc(Br)c(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)c1 |
ZINC000978121152 | Cc1ccc(C(=O)N2CC[C@H]2CN(C)C(=O)c2[nH]nnc2C)cc1C |
ZINC000961742149 | N#Cc1cc(C(=O)NC2CC(CNC[C@H]3CCOC3)C2)c[nH]1 |
ZINC001804543064 | Cc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2Cc3ccccc3C2)ccc1Br |
ZINC001373523873 | COc1cc(C(=O)N(C)CCNC(=O)C[C@@H](C)c2ccncc2)on1 |
ZINC000821842655 | Cn1cncc1[C@@H]1C[C@H]1C(=O)NCc1ccc(N2CCCC2)cc1 |
ZINC000570989373 | Cn1cccc1[C@H]1CCCCCN1C(=O)c1cc(Cc2ccccc2)[nH]n1 |
ZINC001094613925 | CC(C)n1nccc1C(=O)NCCCNc1ccnc(C2CC2)n1 |
ZINC001834314640 | COc1cnc(C(=O)NC2CCN(C3CCN(C(=O)C(C)(C)NC(C)=O)CC3)CC2)cn1 |
ZINC001233474704 | CC(C)C(=O)N1CCC[C@]2(CN(Cc3c(C(F)(F)F)ccc(Br)c3F)CCO2)C1 |
ZINC001492974621 | Cc1nnc(N2C[C@@H]3CCC[C@@]2(C)C3)n1Cc1ccc(C[S@](C)=O)cc1 |
ZINC001576738457 | C[C@@H]1CCN(c2nnc([C@H]3CCCNC3)n2CCCCCN2CCCCC2)C1 |
ZINC001466218198 | Cc1cc(Br)cc(NC(=O)NCC(C)(C)N2CCCCC2)c1 |
ZINC001751971397 | Cc1noc(CCCn2c(C(C)C)nnc2N2CCN(C[C@@H]3CCOC3)CC2)n1 |
ZINC001757316845 | CC(C)C#CC(=O)N[C@H]1C[C@@H](CNC(=O)[C@@H](C)n2cccc2)C1 |
ZINC001175688744 | N#Cc1cc(F)cc(Nc2ccccc2C(=O)c2ccncc2)c1 |
ZINC000175353423 | CCCCNC(=O)CN(C)C[C@H]1CCCN1CC |
ZINC001380318572 | COc1nn(C)cc1C(=O)NC1CC(CNC(=O)C(F)F)C1 |
ZINC000618812102 | COC(=O)[C@H](COC(C)C)N(C)Cc1c[nH]nc1-c1ccc(C(F)(F)F)cc1 |
ZINC001783957789 | CC[C@H](O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(-c4ccc(OC)cc4)[nH]n3)C[C@@H]21 |
ZINC001492595346 | Cc1ccccc1Cn1c(CC(C)C)nnc1N1CC[C@@H]2OCCC[C@@H]2C1 |
ZINC001589140569 | C[C@@](O)(CNC(=O)Cn1nccc1N)C(=O)O |
ZINC000923283891 | O=C([C@H]1CCCN(C[C@@H](O)c2ccccc2)C1)N1CCNCC1 |
ZINC001232349206 | CSc1cc(C)c(CN(C)C2(C)COC2)cn1 |
ZINC001275187971 | CCCC[C@H](CC)CN1[C@H]2COC[C@H]1CN(C[C@@H]1CCC(=O)N1)C2 |
ZINC001196212432 | COc1nc(NS(=O)(=O)c2ccc(Cl)cn2)c(C)c(OC)n1 |
ZINC000484025901 | O=C(NCCC1CCN(CC(F)(F)F)CC1)N1CCN(CC(F)(F)C(F)F)CC1 |
ZINC001616181053 | CCO[C@@]1(c2nnc(N3C[C@@H](C)[C@@H](C)C3)n2CCC(=O)NC)CCOC1 |
ZINC001677759906 | CC/C=C(\C)C(=O)NC1CC(CNC(=O)c2occc2C)C1 |
ZINC001767911501 | COC(=O)C1CCN(c2nnc(Cc3cccnc3)n2Cc2ccc(OC(C)(C)C)nc2)CC1 |
ZINC000997612996 | COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCC(CNCc2nc(O)n[nH]2)CC1 |
ZINC000855034597 | CC[C@H](C(=O)N1CCOC[C@@H]1c1ccnn1C)N(C)C(=O)OC(C)(C)C |
ZINC000958081238 | O=C(NC[C@H]1CN(CC2CCCC2)C[C@@H]1O)c1cncc2nc[nH]c12 |
ZINC001187760274 | CCCc1ccc(Cl)c(S(=O)(=O)N[C@@H](C)[C@@H](O)c2cccc(F)c2)c1 |
ZINC000430061909 | C[C@H](CCNC(=O)N(C)C[C@@]1(O)CCN(Cc2ccccc2)C1)N(C)Cc1ccccc1 |
ZINC000683639536 | CCC[C@@]1(COC)CCCN1C(=O)[C@H](C)c1ccco1 |
ZINC001762849338 | CCc1nnc(N(C)[C@@H](C)CS(C)(=O)=O)n1CCCSC |
Subsets and Splits