zinc_id
stringlengths 16
16
| smiles
stringlengths 4
148
|
|---|---|
ZINC000413764400 | O=C(N[C@@H]1CCCC[C@H]1F)N1CC[C@H]1C1CC1 |
ZINC000765229197 | CC(C)(C)OC(=O)N1CC[C@]2(CCN(C(=O)NCc3nncn3-c3ccccc3)C2)C1 |
ZINC001591085309 | CN(CCCNc1ncccc1-c1nn[nH]n1)C(=O)c1cccc2ncnn12 |
ZINC000918713402 | Cc1ccc(-c2nc(/C=C3/C(=O)NC(=O)c4ccccc43)cs2)cc1 |
ZINC000131415035 | CN(C)S(=O)(=O)c1ccc(CN2CC[C@@H](CNc3ccccn3)C2)cc1 |
ZINC001445989334 | C[C@@H](NC[C@@H](NC(=O)CNC(=O)c1ccccc1)C1CC1)C(N)=O |
ZINC000266676591 | Cc1ccc(COC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)cc1 |
ZINC000979258574 | CCn1nccc1C(=O)N1CCO[C@H]([C@H](C)NCc2nc(O)n[nH]2)C1 |
ZINC000704680950 | CSc1ccc([C@H](O)[C@@H]2COCCN(C(=O)OC(C)(C)C)C2)cc1 |
ZINC000372174826 | CNS(=O)(=O)[C@@H]1CCN(C(=O)NC[C@H]2C[C@H]3CC[C@H]2C3)C1 |
ZINC001679126576 | C=C[C@](C)(CC)C(=O)NC[C@H]1C[C@H](NC(=O)Cc2ncccc2F)C1 |
ZINC001016086726 | O=C(N[C@@H]1CCN([C@H]2CCNC2=O)C1)c1ccc(Br)o1 |
ZINC000505341643 | C[C@]1(O)CCCC[C@H]1[C@H]1CCCN1C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1 |
ZINC001451247336 | CCc1oncc1C(=O)N[C@@H](C)CN(C)C(=O)CCc1ccccc1 |
ZINC000400048415 | CN[C@@]1(C(=O)N(C)C[C@H]2CC3CCC2CC3)CCOC1 |
ZINC000411144268 | Cc1ccc(Cl)cc1N1CCN(CCC2(O)CCC2)CC1 |
ZINC000647300550 | Cc1ccnc(CNC(=O)CCCn2ccnc2)c1 |
ZINC001507357393 | CCOCCN[C@@H]1CCC[C@H]2CN(C(=O)CC3CCOCC3)C[C@H]21 |
ZINC000015548878 | C[C@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1ccc(C#N)cc1 |
ZINC001156752799 | Nc1n[nH]c2cccc(C(=O)NCc3cccc(C(F)(F)F)n3)c12 |
ZINC000678638617 | Cc1ccccc1[C@H](C)N1CCC[C@H](C[C@H]2CCOC2)C1 |
ZINC001267542517 | C=C(C)CCC(=O)N(CCC)[C@H]1CCN(CC[C@H](C)F)C1 |
ZINC001316326851 | CO[C@H]1CCN(c2nnc(Cc3ccccc3C)n2Cc2ccc(C)nc2)C1 |
ZINC001410241222 | CO[C@H](C)CN(C)C1CCN(C(=O)C[C@@H](C)c2ccncc2)CC1 |
ZINC001378557030 | CCC(C)(C)NC(=O)CNC[C@H](C)CNC(=O)c1nn(C)cc1C |
ZINC001271152423 | Cc1cc(Cl)ccc1O[C@H](C(=O)NCC1(N2CCOCC2)CC1)c1ccccc1 |
ZINC001524325178 | COc1cnc(NC(=O)c2cccc(Cl)n2)nc1 |
ZINC000872789121 | CCn1c(-c2ccccc2)nn(CN2CCC3(CCNC3=O)CC2)c1=S |
ZINC001724842460 | C=CCCN1CCC[C@@H](NC(=O)CCS(=O)(=O)N(C)C)CC1 |
ZINC001400066412 | CCCNC(=O)[C@@H](C)NCCN(C)C(=O)c1ncn(C(C)(C)C)n1 |
ZINC001037197440 | Cc1oncc1CNC[C@H]1CCCC[C@H]1NC(=O)Cc1cncnc1 |
ZINC001429662497 | CCN(CCNC(=O)[C@H]1C[C@@H]1C)C(=O)c1cc(F)c[nH]1 |
ZINC001572548756 | CCCC(=O)N(C)C1CC(NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)C1 |
ZINC001102104332 | CCN(C)C(C)(C)C(=O)NC[C@@H]1CN(C[C@H](O)COC)C[C@H]1C |
ZINC000451398458 | CCCOc1cc(O)ccc1NC(=O)[C@]1(OC(C)C)CCOC1 |
ZINC000632334850 | O=S(=O)(CCc1noc2ccccc12)NC(C1CCC1)C1CCC1 |
ZINC001151516667 | CCN(Cc1cc(CO)ccc1F)[C@H](C)CNC(=O)C1CCC1 |
ZINC000283454731 | CS(=O)(=O)[C@@H]1CCN(c2ncnc3sc(-c4ccccc4)cc23)C1 |
ZINC001392099080 | CCc1cccnc1C(=O)N(C)[C@H](C)CN[C@H]1CCN(C(C)C)C1=O |
ZINC000656760488 | CO[C@H](c1nc([C@@H]2CC(=O)N(C3CC3)C2)no1)C1CCCCC1 |
ZINC001161941234 | COc1ccc(C(=O)NCCCNCC2CC3(CCC3)C2)c(F)c1 |
ZINC001520804687 | CCCC[C@H](C)C(=O)N1CC[C@H](NC(=O)c2cnn3ncccc23)[C@H]1C |
ZINC001490021537 | O=C(c1ccc[nH]1)N1CCC[C@H](N(CCO)C(=O)C[C@@H]2CCOC2)C1 |
ZINC000851141226 | C/C(=C\c1cccnc1)C(=O)O[C@@H](C)C1CCCC1 |
ZINC001063384162 | C[C@H]1CC[C@H](C(=O)N[C@H]2CC[C@H](Nc3ncc(Cl)cn3)CC2)C1 |
ZINC001424344634 | CC(C)CCN1CC2(CC[C@H](CNC(=O)[C@H](C)NC(N)=O)O2)C1 |
ZINC001204818229 | C[C@@H]1CN(Cc2cccc(OC(F)F)c2)CCC[C@@]1(C)O |
ZINC001368008619 | O=C(NCC1(NC[C@@H]2CCCOC2)CC1)c1nc2cnccc2s1 |
ZINC001820463185 | O=C(Nc1nc2c(s1)C[C@H](NC(=O)[C@@H](O)c1ccccc1)CC2)c1ccnc(Cl)n1 |
ZINC001185529304 | CC(C)(C)OC(=O)N1CCCC[C@@H]1C1(O)CN(C(=O)C23CCC(F)(CC2)CC3)C1 |
ZINC001087650764 | CC[C@@H]1[C@@H](NC(=O)C[C@H]2CCCC(=O)N2)CCN1Cc1cc(C)ncn1 |
ZINC001150695223 | CCc1ccc(-c2noc([C@@H](C)NC(=O)c3cn([C@@H]4CC[C@H]4O)nn3)n2)cc1 |
ZINC001355547337 | CC[C@H](NC(=O)c1cc2ccc(F)cc2nc1C)[C@H]1CN(Cc2ccccc2)CCO1 |
ZINC000119751506 | CN(C)C1(C(=O)Nc2ccc(CCn3nnc(-c4ccccc4)n3)cc2)CCC1 |
ZINC001553452825 | O=C(NCc1coc(-c2ccccc2)n1)N[C@@]12CCC[C@@H]1CNC2 |
ZINC000475131922 | CC(C)[C@@H](NC(=O)NC[C@]1(CCO)CCOC1)c1ccc(Cl)cc1 |
ZINC000606588586 | CS(=O)(=O)c1cccc(Oc2ccc(NC(=O)NCc3cccc(O)c3)cc2)c1 |
ZINC001113616487 | C[C@H](CNC(=O)CN1CCCC1)N(C)c1nc2cc(F)ccc2o1 |
ZINC001410205092 | C[C@@H](NCCn1cccn1)[C@H]1CN(C(=O)CCCC(N)=O)CCO1 |
ZINC001735110659 | Cc1cc(C(=O)NCCOCCN(C)C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)no1 |
ZINC000986502214 | C[C@H]1[C@H](NCc2ccccn2)CCN1C(=O)Cn1ccc(O)nc1=O |
ZINC000415859483 | COc1ccc(Cn2ccc(NC(=O)C(=O)NCCCNC3CC3)n2)cc1 |
ZINC000991035298 | CCn1ccc(C(=O)NC[C@H]2CCC(C)(C)CN2C(=O)CC(C)C)n1 |
ZINC001536443679 | CO[C@H]1c2ccccc2C[C@H]1NC(=O)C1(c2cccc(C(F)(F)F)c2)CCCC1 |
ZINC000338595202 | COC(=O)c1ccc2[nH]cc(C(=O)CN3CC[C@@](F)(CO)C3)c2c1 |
ZINC000704145329 | COC[C@@](F)(CN)c1cncnc1 |
ZINC001644212478 | COC(=O)CC[C@H](NC(=O)Cc1coc(-c2ccc(Cl)cc2)n1)C(=O)OC(C)(C)C |
ZINC001777611594 | O=C(O)[C@@H]1CCC2(CCC2)CN1Cc1nc(C2CC2)no1 |
ZINC001724947863 | C[C@H]1CN(C(=O)CC(F)(F)C(F)(F)F)C[C@H]1NCCCCCF |
ZINC001021307717 | Cn1ccc(CN2[C@H]3CC[C@H]2CC(NC(=O)c2cnn[nH]2)C3)n1 |
ZINC000419675917 | Cc1cc(NC(=O)C(=O)NCCC2Cc3ccccc3C2)nn1CC(F)(F)F |
ZINC000973959712 | O=C(C[C@H]1C=CCCC1)N[C@H]1C[C@@H](NC(=O)c2cocn2)C1 |
ZINC001795572071 | CC[C@@H](C)[C@H](C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)Cc1cnc[nH]1)C2)c1ccccc1 |
ZINC001043467080 | CCc1cc(C(=O)N(C)C2CN(Cc3ccn(C)n3)C2)c(C)nn1 |
ZINC000422706862 | CCOC(=O)[C@H]1CCCN(C(=O)C(=O)N(C)CCC(=O)O)C1 |
ZINC001364942507 | O=C(c1cocn1)N1CCN([C@H]2CCN(CC(F)(F)F)C2=O)CC1 |
ZINC000790578367 | O=C(NNc1cccc(F)c1[N+](=O)[O-])Nc1ccnn1-c1ccc(Br)cn1 |
ZINC001510664467 | C[C@H](CN(C)C(=O)CCc1ccon1)NC(=O)c1ccon1 |
ZINC001246331882 | O=C(CNC1CCC2(CCNC2)CC1)c1cc(Br)sc1Br |
ZINC000580039900 | C=CC(C)(C)CNC(=O)N1CCO[C@H](c2ccc(F)cc2F)C1 |
ZINC000797196484 | CC1(C)Cc2ccc(Cl)cc2[C@H]1OC(=O)CCCc1nc(C2CC2)no1 |
ZINC000251038547 | C[C@H](O[C@H](C)C(F)(F)F)[C@H](N)c1ccccc1 |
ZINC001042629263 | CC1CC(CN2CC(N(C)C(=O)[C@H]3CC3(C)C)C2)C1 |
ZINC000006762743 | C=CCN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(C)(=O)=O |
ZINC000826138197 | COC(=O)CN(Cc1ccc(Cl)cc1)c1ccc(-c2nn[nH]n2)nn1 |
ZINC001449128796 | COc1ccccc1C1(C(=O)N(C)CCNC(=O)CCCF)CC1 |
ZINC001812646366 | CC(=O)N[C@H](C)C(=O)NC[C@@H]1CCN(C(=O)[C@H](O)C(C)(C)C)[C@@H]1c1cccnc1 |
ZINC001809603661 | COc1cccc(C(=O)N2CC[C@H](CNC(=O)CN3CCN(C)CC3)[C@H]2c2cccnc2)c1 |
ZINC001335968767 | Cc1ccc([C@H]2C[C@H](C)N(Cc3cc(C)nnc3C)C2)cc1 |
ZINC000948211961 | Cc1ncsc1C(=O)N(C)[C@@H]1CCCN(Cc2cncn2C)CC1 |
ZINC000855411799 | COc1cc(C=O)ccc1OCC(=O)NCCN1C[C@@H](C)OC[C@@H]1C |
ZINC000457848094 | CC(C)O[C@H]1C[C@@H](NC(=O)CCOc2ccccc2Cl)C1 |
ZINC000308332363 | CO[C@@H]1C[C@H](N(C)C[C@H]2CCCN2)C12CCC2 |
ZINC000675621478 | CC(=O)N(C)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C(N)=O)cc2)cc1 |
ZINC001806121116 | O=C(NC[C@H]1CCN(C(=O)c2ccc[nH]2)[C@@H]1c1cccnc1)c1ccc(=O)oc1 |
ZINC000833109126 | O=C(CN1CCc2ccccc2[C@@H]1C(=O)O)NCc1cnn(-c2ccccc2)c1 |
ZINC001053568714 | C[C@H](O)CN1CC2(CC[C@H](CNC(=O)c3cc[n+]([O-])cc3)O2)C1 |
ZINC001726178213 | CCN(C)CCC(=O)NCC1[C@@H]2CN(C(=O)C[C@H]3C=CCCC3)C[C@@H]12 |
ZINC001261490409 | Cc1cc(-c2nnc([C@H]3CCO[C@@H]3C)o2)on1 |
ZINC000112152835 | Cc1sc2ncnc(SCC(=O)OCC3CCOCC3)c2c1C |
Subsets and Splits