zinc_id
stringlengths 16
16
| smiles
stringlengths 4
148
|
|---|---|
ZINC001245641829 | N[C@@H](Cc1ccc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc1)C(=O)O |
ZINC001617461683 | COc1ccc(-n2ccnc2SCC(=O)N[C@H](Cc2ccc(C)cc2)c2ccccn2)cc1 |
ZINC001524638172 | CCc1nc2cc(CNC(=O)[C@H]3CC[C@H](CC)CC3)ccc2n1C1CC1 |
ZINC001010633630 | Cc1cccc(OCCN2CC[C@H](NC(=O)[C@@H]3CCCCO3)C2)c1 |
ZINC000313099751 | CC[C@H](Cl)[C@H](CC)NC(=O)c1cnc(C)s1 |
ZINC000634112812 | Cc1cc(-n2cncn2)ccc1C(=O)N1CCC(CCO)(CCO)CC1 |
ZINC000920163648 | Cc1ccccc1[C@H](C)OC(=O)c1coc(Br)c1 |
ZINC000879824147 | COC(=O)NCCNC(=O)Nc1snc2ccccc12 |
ZINC000231900230 | Cc1noc(CCNc2c([N+](=O)[O-])ccc(F)c2F)n1 |
ZINC001541782121 | C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)c1nnc(C2CCC2)n1C[C@H](c1ccco1)N(C)C |
ZINC001820298217 | CCOC(=O)c1cc(C(=O)Nc2cc([C@@H]3CCCCN3C(=O)c3cc(C(=O)O)ncn3)[nH]n2)ccn1 |
ZINC001408996476 | CCC[C@@H](C)C(=O)N(C)C[C@H]1CCN(C(=O)c2cnc3n2CCC3)C1 |
ZINC001837578630 | Cc1cnc(Cl)c(C(=O)N2CCC(OC3CCN(C(=O)CC(F)(F)F)CC3)CC2)c1 |
ZINC001160810648 | CCOC(=O)[C@@]12CCNC[C@@H]1CN(C(=O)[C@@H]1CC[C@@H](C(F)(F)F)CN1)C2 |
ZINC001762710473 | CC(C)c1nnc(N2C[C@H](C)C[C@@H](C)C2)n1CCS(=O)(=O)N1CCSCC1 |
ZINC000420404303 | NC1(CNS(=O)(=O)CCc2ccccc2[N+](=O)[O-])CCCCC1 |
ZINC001280110135 | COc1ccsc1CN1CC2(C1)SCC[C@@H]2C(=O)N1CC(F)(C2CC2)C1 |
ZINC001823045386 | O=C(c1cn2cc(Cl)ccc2n1)N1CCCC[C@@H]1c1cc(NC(=O)C23CC(C2)C3)n[nH]1 |
ZINC001042033830 | Cc1nonc1C(=O)N[C@@H]1CN(c2ncnc3c2nnn3C)C[C@H]1C |
ZINC000689367165 | CCN[C@H](C[C@@]1(C)CC1(F)F)C1(OC)CCN(C(=O)OC(C)(C)C)CC1 |
ZINC001100583498 | C=C/C(C)=C/CC(=O)NCC1CC(NCc2ccc(F)cn2)C1 |
ZINC001443737805 | Cc1ncsc1C(=O)N(C)C[C@@H](C)NC(=O)C1(NC(N)=O)CC1 |
ZINC000469857978 | O=C(CC1(C(=O)NC[C@H]2CSCCN2Cc2ccccc2)CCCC1)N1CCOCC1 |
ZINC000346048267 | Cn1nccc1[C@H]1OCC[C@H]1NC(=O)COc1ccccc1 |
ZINC001320716893 | COc1ccc(C(=O)NS(=O)(=O)c2ccc(C)nc2)cc1N1CCNC1=O |
ZINC000570096961 | CC1CC(C#N)(C(=O)N[C@H]2CCC[C@@H](F)C2)C1 |
ZINC000052188505 | CCNC(=O)CN(C)C[C@H](O)COc1ccc(C(C)(C)C)cc1C |
ZINC000579761100 | NC(=O)C[C@H]1CCCN(C(=O)C(=O)N[C@H]2CCCc3sc(-c4ccc(F)cc4)nc32)C1 |
ZINC000762459968 | COC[C@@H](C)NC(=S)Nc1cc(OC)c(Br)cn1 |
ZINC001054321246 | C[C@H]1CN(C(=O)C2CCCC2)C[C@H]1NCc1ncc(C(C)(C)C)o1 |
ZINC000926531162 | O=C(NC[C@@H]1CCCN1CC(F)(F)F)N1CC(CC2CC2)C1 |
ZINC001537071486 | CCOC(=O)C1(CNC(=O)/C=C/c2ccc(C(=O)OC(C)(C)C)o2)CCCC1 |
ZINC000027159674 | CSc1ccc([C@H](C)NC(=O)[C@@H](C)NC(=O)COc2ccccc2)cc1 |
ZINC001385574448 | Cc1cccc(C(=O)N2CC[C@@H](NC(=O)C3(C(F)F)CC3)C2)c1C |
ZINC000552618400 | CC(C)n1cnnc1CN(C)C(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1 |
ZINC000545497773 | CC[C@H](CC(F)(F)F)NC(=O)C(=O)Nc1ccc(C(=O)N2CCSCC2)cc1C |
ZINC001269166934 | C=CCN1C[C@@]2(CCCCN2C(=O)/C=C/c2ccc[nH]2)CC1=O |
ZINC000129098752 | CC[C@H]1CCCC[C@H]1N(C)S(=O)(=O)CCOC(C)C |
ZINC000931764177 | O=C(Nc1ccc2ccnc(Cl)c2c1)N1CCn2nc(C3CC3)cc2C1 |
ZINC001237688988 | Cn1cnc2c1[C@H](COCc1cccnc1)N(Cc1ccc(Cl)c(B(O)O)c1Cl)CC2 |
ZINC000431034075 | C[C@H](Cc1cccc(Br)c1)N1C(=O)[C@@H]2Cc3ccccc3CN2C1=O |
ZINC001815093876 | C[C@@H](Sc1ccccc1)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)c2cc(C(F)F)no2)[nH]n1 |
ZINC001412729413 | C[C@@H](C(=O)N[C@H](CO)CNC(=O)C1CCOCC1)c1ccnn1C |
ZINC001459222696 | Cc1cc(C(=O)N2CC(N(C)C(=O)CCn3ccccc3=O)C2)on1 |
ZINC001049325090 | O=C(c1ccc[nH]1)N1CCC[C@@H]2[C@H]1CCN2CCCC1CCOCC1 |
ZINC001042069656 | N#Cc1cccc(CN2CC[C@@H]3CCN(C(=O)c4cc[nH]c4)C[C@H]32)c1 |
ZINC001185690017 | NC(=O)[C@@H]1CC[C@H](C(=O)N2CC[C@@H](NCCOc3ccccc3)C2)C1 |
ZINC000556800268 | Cc1ccc(-c2nc(O)n[nH]2)cc1NC(=O)c1cccc(CSc2nccn2C)c1 |
ZINC000829730634 | COc1cc(CN2CCN(C(=O)C#CC(C)C)CC2)cc(OC)c1OC |
ZINC000957347445 | CCn1nncc1C(=O)N1CC[C@@](C)(NC(=O)C2CC3(CCC3)C2)C1 |
ZINC001428324950 | Cc1cnn(CC(=O)N(C)CCN(C(=O)[C@@H]2C[C@@H]3C[C@@H]3C2)C(C)C)c1 |
ZINC001376105997 | CC[C@H](C)CN1CCN(CCNC(=O)[C@@H]2CCCS2(=O)=O)CC1 |
ZINC001207112498 | CN1C[C@@H]2CN(Cc3c(F)cccc3OC(F)F)C[C@@H]2C1=O |
ZINC000356197551 | Cc1nc2ccc(C(=O)N[C@@H]3C[C@@H]3Cc3ccccc3)cc2n1C |
ZINC000975461115 | O=C(NC[C@@H]1CCCN(C(=O)c2cncc(Cl)c2)C1)c1nc[nH]n1 |
ZINC000672507747 | CC(C)[C@H](CNC(=O)N1CCCN(c2ccccc2F)CC1)c1ccnn1C |
ZINC001791844445 | Cc1cnn([C@@H](C)C(=O)Nc2ccc(C3(NC(=O)c4cc5cccnn5n4)CCC3)cc2)c1 |
ZINC001709060251 | CCc1nnc(N2C[C@H](C)O[C@H](c3ccsc3)C2)n1CCCC(=O)N(C)C |
ZINC001693003552 | Cc1cc(F)ccc1CCn1c(C(=O)Nc2ccccn2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 |
ZINC000359686934 | CC1(CNC(=O)NCC[C@H](O)C(F)(F)F)COC1 |
ZINC001675772199 | Cn1cnn(CCC(=O)N[C@H]2C[C@H](CNCC(=O)NCC#N)C2)c1=O |
ZINC000647092531 | CC1(C)CN[C@@H]1C1CCN(C(=O)c2c[nH]c(C(N)=O)c2)CC1 |
ZINC001028653962 | Cc1ccccc1CCCN1CC[C@@H](CNC(=O)c2cnn[nH]2)C1 |
ZINC000842616253 | C[C@H]1CCN(CN2C(=O)C(=O)c3ccccc32)C[C@@H]1C(=O)OC(C)(C)C |
ZINC001077297982 | O=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1O)c1ccn(-c2ccccc2)n1 |
ZINC000079120462 | C[C@@H](NC(=O)NC[C@H](O)c1ccccc1)C(=O)N(C)C |
ZINC001339517923 | C=CCn1c(Cc2nccs2)nnc1N1CCN(C2CCC2)CC1 |
ZINC000566256105 | C[C@H](N)C[C@@H](C)NC(=O)c1cccc(N)n1 |
ZINC001342210848 | C[C@H]1CCCC[C@H]1OCCNC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 |
ZINC001334581859 | CN(Cc1ccon1)C(=O)C[C@@H]1CC(=O)NC1=O |
ZINC000400644793 | CCCN[C@H](c1nnc(C)n1C)C(C)(C)N(CC)CC |
ZINC000435084672 | Cc1ccc(CNC(=O)N=c2ccn(C(C)C)[nH]2)c(OCC2CC2)c1 |
ZINC001518207078 | COc1ccc(CCc2nnc(N3CCN(c4ccccn4)CC3)n2CCC(=O)N(C)C)cc1 |
ZINC000928898481 | COc1ccc(CCC(=O)N[C@H]2COC[C@@H]2C)c(OC)c1OC |
ZINC000830497610 | CCC[C@@H](C)[C@@H]1CCCN1C(=O)c1cc(Br)n[nH]1 |
ZINC001143247230 | COc1ccccc1NCC(=O)N1CCC[C@@H](CC(=O)NCc2ccc(F)cc2)C1 |
ZINC001491136008 | Cc1nnsc1C(=O)N1CCC[C@@H](CN[C@@H](C)C(N)=O)C1 |
ZINC000700733687 | C[C@H]1[C@H](N[C@H](C)C[C@H]2CCOC2)CCN1C(=O)OC(C)(C)C |
ZINC000052904822 | CN(Cc1ccco1)c1cccc(Cl)c1C(N)=S |
ZINC000194438745 | COCCCN(C)C(=O)CCc1ccccn1 |
ZINC001395745461 | O=C(NC[C@@H](CO)NC(=O)[C@H]1CCCO1)c1cnn2ncccc12 |
ZINC000286283196 | CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)c1c(F)cncc1F |
ZINC000942074002 | CC[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CCN(C(=O)CCc2ccoc2)C1 |
ZINC000329603703 | Cn1nnc2c1C[C@H](C(=O)N1CCO[C@H](c3ccc(C(F)(F)F)cc3)C1)CC2 |
ZINC000700401971 | CCN(C)C[C@@H](O)C[C@@H](N)C(=O)OC(C)(C)C |
ZINC001255254879 | CCN1CCN(C(=O)COC2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21 |
ZINC001580381546 | N[C@@H]1CCO[C@@H]1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1 |
ZINC000531379214 | CN(CCNc1nccn2nnnc12)Cc1ccccc1 |
ZINC001714496787 | C=C(C)CCC(=O)NCC1(NCc2ccon2)CCCC1 |
ZINC001589284785 | C[C@H]1C[C@H](C(C)(C)C)CCN1S(=O)(=O)N1CCC[C@H]1C(=O)O |
ZINC000174900496 | Cc1ccc2[nH]c(CNC(=O)c3cccnc3N3CCCCC3)nc2c1 |
ZINC000942455543 | CC[C@H](C(=O)N1CC[C@@H](NC(=O)c2cc3c(s2)CCC3)C1)N(C)C |
ZINC000733975557 | CN(C)CC1CCN(C(=O)C(F)(F)Oc2ccc(C=O)cc2)CC1 |
ZINC001553684913 | Cn1nccc1[C@@H]1[C@H](NCc2noc(-c3ccccc3)n2)CC(=O)N1C1CC1 |
ZINC000676166328 | O=C(N[C@H]1CCOC2(CCCC2)C1)N1CCC(c2nc(-c3ccccc3)no2)CC1 |
ZINC000810029311 | COCCN(C(=O)c1ccc(N(C)C(=O)OC(C)(C)C)s1)[C@H]1CCS(=O)(=O)C1 |
ZINC000661003982 | C[C@H](NC(=O)NCC(=O)NCC1CC1)c1ccc(O[C@H](C)c2ccccc2)cc1 |
ZINC001459224925 | CN(C(=O)CCCn1ccnc1)C1CN(C(=O)c2cc(C#N)c[nH]2)C1 |
ZINC000983846826 | C[C@@H]1CCN(C(=O)c2cc[nH]c2)[C@H](CNC(=O)C2CCC(O)CC2)C1 |
ZINC001493259499 | C/C=C(/C)C(=O)N[C@@H]1CCN(C(=O)c2ccnn2C(F)F)C1 |
Subsets and Splits