zinc_id
stringlengths 16
16
| smiles
stringlengths 4
148
|
|---|---|
ZINC000521186846 | CCS(=O)(=O)c1ccc(N2CCC(NC(=O)N[C@@H]3CCc4cc(F)ccc43)CC2)cc1 |
ZINC001098517208 | CCCC(=O)NCC(=O)N1CC[C@@H](CNc2ccnc(C)n2)C1 |
ZINC001184949117 | Cc1ccc2[nH]cc([C@H](C(=O)NCCC3CCC(O)CC3)C(F)(F)F)c2c1 |
ZINC001277578610 | O=C1CN(c2ccc(C(F)(F)F)cc2NC(=O)CN2CCS(=O)(=O)CC2)CCN1 |
ZINC000049509111 | CC(C)N1CCC(CNC(=O)/C=C/c2ccco2)CC1 |
ZINC000744850086 | CNC(=O)NC(=O)[C@H](C)OC(=O)[C@H]1CCCCN1C(=O)/C=C/c1ccc(Cl)cc1 |
ZINC001731427694 | CC1CC(CN2C[C@@H]3CC[C@H](C2)N3C(=O)CCCCNC(N)=O)C1 |
ZINC001369677461 | CCCC(=O)N[C@@H](C)[C@H](C)NC(=O)c1cccc2scnc12 |
ZINC001788597405 | CCC[C@@H](C(=O)Nc1ccc(C2(NC(=O)c3sc(N)nc3C)CCC2)cc1)n1cccc1 |
ZINC001347780620 | C=CCC(C)(C)C(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)c1cnn(CC(C)C)c1 |
ZINC001151579443 | O=C(c1ccc2c(cnn2[C@H]2CCCCO2)c1)N1CCC(F)(F)[C@@]2(CCN(c3ncccc3F)C2)C1 |
ZINC000402555715 | CN(C[C@@H]1CC=CCC1)S(=O)(=O)c1ccc(N)c(Br)c1 |
ZINC001327845535 | CNC(=O)CCCC(=O)N1C[C@@H](C)[C@@H](NCCCC(C)(C)C)C1 |
ZINC001845790379 | CCOC(=O)O[C@@H](C)C(=O)N1CCCC12CN(C(=O)[C@H]1CC[C@H](C(C)C)CC1)C2 |
ZINC000581916311 | CN(C(=O)CNC(N)=O)[C@H]1CC[C@@H](C(F)(F)F)CC1 |
ZINC000117773459 | CC(C)(C)C[C@@H]1CCCN1C(=O)C[C@H]1CCOc2ccccc21 |
ZINC001022291016 | Cn1cncc1CN[C@H]1C[C@@H](NC(=O)c2cc3sccc3s2)C1 |
ZINC000721506705 | C[C@H]1C[C@H](N(C)c2cccc(F)c2CBr)CCO1 |
ZINC001039575481 | CCn1nncc1C(=O)N1C[C@@H]2CCC[C@H](C1)N2Cc1ccon1 |
ZINC001485427415 | COc1cc(CN[C@H](CCN(C)C(=O)C=C(C)C)C(C)C)ccn1 |
ZINC000775339050 | C#C[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)NC2CC2)c1)[C@H]1CCCO1 |
ZINC001556202376 | O=C(NC[C@@]1(Cc2ccc(F)cc2)CCC[C@@H]1O)c1cc(-c2ccc(F)cc2)[nH]n1 |
ZINC000445151557 | C=CC[C@H]1N(C(=O)N[C@H](CC)c2ccncc2)CCCC1(C)C |
ZINC000703530585 | O=C(c1ccc2c(c1)OCCCO2)[C@]12CNC[C@H]1C2 |
ZINC001385605875 | CC[C@H](C(=O)N[C@H]1CCN(C(=O)c2cnco2)C1)N(C)C |
ZINC000526852317 | CCCCc1ccc(NC(=O)C[S@](=O)Cc2ccc(C(=O)OC)cc2)cc1 |
ZINC001650515299 | COC(=O)c1ccc(CNC[C@H](C)Oc2ccc(Cl)cc2)n1C |
ZINC001735793413 | C=C(C)CCC(=O)N1C[C@H]2CC[C@H]1[C@H](NC(=O)c1coc(CC)n1)C2 |
ZINC001123273881 | CN(CCCF)c1nnc(Cc2cn3ccsc3n2)n1C[C@H]1CCCCO1 |
ZINC000606052484 | Cc1[nH]c2ccc(CNC(=O)C(=O)Nc3ccc4c(cnn4C(C)C)c3)cc2c1C |
ZINC000497126720 | CC(C)(C)OC(=O)NCCCC(=O)N[C@@]1(C)CC=CCC1 |
ZINC000000756709 | CCn1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)c3ccccc3)nc21 |
ZINC000452217930 | CC(F)(F)CCNC(=O)C[C@@H]1CCCCC1(C)C |
ZINC000426066022 | Cc1c([C@@H](C)N[C@H](C)CCCC(F)(F)F)cnn1C(C)(C)C |
ZINC000830544238 | CCC[C@@H](C(=O)NCc1cc(OC)ccc1O)S(N)(=O)=O |
ZINC000967948605 | CCN(C(=O)c1ncc[nH]1)C1CN(C(=O)[C@H]2Cc3ccncc3C2)C1 |
ZINC000508187809 | CCCCOc1ccc(-c2nnc(N3CCC[C@H](C(=O)OC)C3)n2C)cc1OC |
ZINC001365171105 | CNC(=O)Cn1nc(NC(=O)NC[C@H]2CCOC(C)(C)C2)cc1C |
ZINC001794667969 | CC(C)(C)OC(=O)NCC(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccncc1 |
ZINC000721529892 | Cc1ccsc1CN(C)Cc1cncc(CN)c1 |
ZINC000662432649 | C=CC[C@]1(C(=O)NC2CCCCC2)CCCN1 |
ZINC000667204509 | Cc1ncsc1CN(C)C(=O)NC1CCC(C2CCC2)CC1 |
ZINC001328431923 | CCn1ncc2c(-c3nnc(CCCNC(=O)OC(C)(C)C)o3)cc(-c3ccccc3)nc21 |
ZINC000726469517 | CCOCCCCNC(=S)Nc1ccc(C#N)c(Cl)c1 |
ZINC000888448710 | O=C(Nc1csnc1-c1ccccc1)N1CCC(N2CC=CC2)CC1 |
ZINC001230876590 | CN(C[C@H]1CCN1C[C@@H](O)Cn1cccn1)C(=O)COCC1CC1 |
ZINC001588072733 | COc1ccc(CNC(=O)c2ccc(Cl)c(O)c2)c(C)c1 |
ZINC000462282709 | CS(=O)(=O)Cc1nc(=NC(=O)N2CC[C@]3(CCCN(Cc4ccccc4)C3)C2)o[nH]1 |
ZINC000998574218 | CCn1ncc(CNC2CC(N(C)C(=O)C[C@@H]3CCOC3)C2)n1 |
ZINC001274016845 | CC(C)c1n[nH]c(CNC/C=C/CNC(=O)C#CC(C)(C)C)n1 |
ZINC000918750048 | O=C(NCc1ccccc1)c1cccc(OC[C@@H](O)c2ccccc2C(F)(F)F)c1 |
ZINC000012035481 | COc1cc(OC)c(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)cc1Cl |
ZINC000624729198 | COc1ccc(-c2noc([C@H]3CC(C)(C)OC3(C)C)n2)c(C)c1 |
ZINC000758831316 | COC(=O)c1c(NC(=O)CN2CCC[C@H]2C[C@H](O)c2ccco2)sc2c1CCCC2 |
ZINC001374020701 | C[C@@H](CS(C)(=O)=O)C(=O)NC[C@@H]1CCCN1C(=O)c1cnco1 |
ZINC001168542831 | Cc1c(CNc2ccc(=O)n(-c3ccncc3)c2)cccc1C(F)(F)F |
ZINC001368545841 | CN(CCCN(C)C(=O)c1cc(C2CC2)nn1C)Cc1cnn(C)c1 |
ZINC000286619205 | Cc1cccnc1SCc1cc(-c2cnn(C)c2C)no1 |
ZINC000862204009 | CNS(=O)(=O)C[C@H]1CCCN(C(=O)C(=O)Nc2ccc(C(C)(C)C)cc2)C1 |
ZINC000798396598 | C#CCC[C@@H](O)CNC(=O)NCCNC(=O)C(C)(C)C |
ZINC001049293980 | CCCC(=O)N1CCC[C@H]2[C@@H]1CCN2CCN1C(=O)CCC1=O |
ZINC000353539579 | CC[C@H](CN[C@@H](c1ccc(F)cn1)C(C)C)N1CCCC1 |
ZINC001126722763 | CC(C)(C)OC(=O)N1[C@H](C(=O)N(CCC(F)(F)F)CC2CC2)CC[C@H]1C1CC1 |
ZINC000473663844 | C[C@H]1CN(c2ccc(C(=O)Nc3cc(-c4cccc(F)c4F)[nH]n3)cn2)C[C@H](C)O1 |
ZINC001798459549 | CCOc1ncccc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cn2[nH]cnc(=O)c2c1C |
ZINC000090202753 | Cc1ncccc1CN[C@@H](c1ccc(Cl)cc1)c1ncon1 |
ZINC001528414431 | C[C@@H](Cc1cn(C)c2ccc(F)cc12)NC(=O)COc1ccc(C#N)cc1 |
ZINC001834834016 | O=C(CCOc1ccccc1)N1CCO[C@@]2(COCCN(C(=O)Cc3cccc(F)c3F)C2)C1 |
ZINC001496381160 | C[C@@H]1C[C@H]1C(=O)NCCN(C)C(=O)[C@H]1CCCN1C |
ZINC001085292354 | CCCc1cc(C(=O)N[C@@H]2CCCC[C@H]2NCc2nc(CC)no2)n[nH]1 |
ZINC001447244542 | CSCC(=O)N[C@H](CNC(=O)c1c[nH]cc1C1CC1)C1CC1 |
ZINC000413175776 | COC(=O)c1ncoc1CCC(=O)N1CC[C@@H](C)c2ccccc21 |
ZINC000385747663 | C[C@H](C1CC1)N(Cc1ccccc1)C[C@H](O)COc1ccc(C(N)=S)cc1 |
ZINC001053004908 | C#CCCN1CCC[C@@H]([C@@H]2CCCN(C(=O)C(CC)CC)C2)C1 |
ZINC000412622828 | CC(C)(CNC(=O)Cc1csc(-c2cnccn2)n1)OCC1CC1 |
ZINC000668702245 | Cc1nn(-c2cccc(F)c2)cc1CNC1([C@H](C)O)CC1 |
ZINC001319346571 | Cc1ccc(Cl)c(NC(=O)c2cnn(C3CCCCC3)c2)c1 |
ZINC001267403834 | Cc1noc(C2CC2)c1C(=O)N(C)CCNCc1nc(N(C)C)no1 |
ZINC000040763009 | Nc1ccc2c(ccn2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 |
ZINC001808512809 | O=C(NC[C@H]1CCN(C(=O)c2cn3ccccc3n2)[C@@H]1c1cccnc1)c1ccncn1 |
ZINC001519213648 | COCCN1CCN(c2nnc(C3CC3)n2Cc2ccccc2F)C[C@@H]1C |
ZINC001363154309 | COc1nsc(OC)c1C(=O)N1CC[C@H](N2CC[C@H](O)C2)C1 |
ZINC000417521390 | NC1(CNC(=O)NCCOc2ccccc2C(F)(F)F)CCC1 |
ZINC000988899503 | Cc1ccnc(C(=O)N2CC[C@H](NC(=O)c3cc(C(N)=O)ccn3)[C@H]2C)n1 |
ZINC000814323702 | COc1c(CNC(=O)NNC(=O)[C@@H]2CCc3nncn3C2)oc2ccccc12 |
ZINC001020911410 | CC(C)c1ocnc1CN[C@H]1C[C@H](NC(=O)C2(C)CC(F)(F)C2)C1 |
ZINC000728228943 | CC[C@@H](C)NC(=S)NC1CC(c2ccccc2)C1 |
ZINC000695791903 | C[C@@H](CCC(=N)N)OC1CCCCC1 |
ZINC001392363650 | C[C@@H](NC[C@@H](O)CNC(=O)Cc1cccnc1)c1nc(C2CC2)no1 |
ZINC000583048670 | CSC[C@@H](C)NC(=O)Nc1cccc(F)c1Cn1cccc(C)c1=O |
ZINC001449672331 | C[C@H](NC(=O)C1(C(C)(F)F)CC1)[C@@H](C)NC(=O)c1cncn1C |
ZINC001468415410 | CCOC1(CNC(=O)c2ccsc2NC(=O)c2ccc3c(c2)CCCC3)CCCC1 |
ZINC001265114768 | CCN(CCCNC(=O)[C@@]12COC[C@@H]1C2)CC1CCC1 |
ZINC000731474526 | O=C(NNC(=O)N1CCOCC1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 |
ZINC000749363685 | O=C(NCc1ccnc(-n2ccnc2)c1)c1ccc2ncc(I)n2c1 |
ZINC001417807191 | Cc1ccccc1[C@H](C)N[C@@H]1CC[C@H](CNC(=O)CCN(C)C)C1 |
ZINC000525969441 | Cn1cc(-c2ncccc2NC(=O)C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cn1 |
ZINC001175075716 | Cc1nc(C#N)ccc1Nc1cc(C(F)(F)F)ccc1F |
ZINC000662618097 | CC(=O)NCc1ccc(CNC(=O)Cc2ccc3c(c2)NCC3)cc1 |
ZINC000273259559 | Cc1cnc([C@H](C)CNC(=O)NC[C@@H]2COC3(CCCC3)O2)s1 |
Subsets and Splits