zinc_id
stringlengths 16
16
| smiles
stringlengths 4
148
|
|---|---|
ZINC001371301109 | C[C@H](CC(F)F)C(=O)N1CCC2(C1)CN(C(=O)C(C)(C)C)C2 |
ZINC001641271551 | O=C(CN1C(=O)C(F)(F)c2cc([N+](=O)[O-])ccc21)NNc1cc(C(F)(F)F)ccn1 |
ZINC000869461644 | O=C(/C=C\CN1CCOCC1)N[C@@H]1CO[C@H](C2CC2)C1 |
ZINC000283610986 | C[C@H](NC(=O)C(=O)N[C@@H](C)c1nnc2n1CCC2)c1cccc2ccccc12 |
ZINC000662459013 | CN(C)C1(CNC(=O)Cc2cccc(N)c2Cl)CCOCC1 |
ZINC001067807602 | CN(C[C@@H]1CCCN1C(=O)CCc1cnc[nH]1)c1cncc(Cl)n1 |
ZINC001053347697 | CC(C)(C)c1n[nH]c(CN2CC3(C2)CN(C(=O)[C@@H]2C[C@@H]4O[C@H]2[C@H]2C[C@@H]42)CCO3)n1 |
ZINC000264859334 | COCCN(Cc1ccc2c(c1)OCO2)C(=O)C(=O)Nc1ccc(OC)cc1 |
ZINC001318074599 | C#CCNC(=O)CN1CC(NC(=O)[C@@H]2CCO[C@@H](C(C)C)C2)C1 |
ZINC000775200932 | CC[C@H](NC(=O)C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)c1ccc(OC)cc1 |
ZINC000511874535 | CCc1c[nH]ccc1=NC(=O)CSc1ccc(C(C)C)cc1 |
ZINC001121653836 | COCCCCNC1CC2(C1)CC(NC(=O)[C@H]1CNC(=O)N1)C2 |
ZINC001268112269 | COCCCn1cc(C(=O)N[C@@H]2CCCN(Cc3cnon3)C2)cn1 |
ZINC000570412458 | N#Cc1cc(S(=O)(=O)N2C[C@@H]3CCCN3c3ccccc32)ccc1C(F)(F)F |
ZINC001062456796 | CN1CCC[C@H]1C(=O)N1C[C@@H]2C[C@H]1CN2c1nc(C(C)(C)C)ns1 |
ZINC000881766453 | COC(=O)[C@H](NC(=O)c1ccc(F)c(C(F)(F)F)c1)C1CCOCC1 |
ZINC001606606671 | COC(=O)c1ccc(S(=O)(=O)N[C@H]2C[C@H]3C[C@@H](C(=O)O)C[C@@H]23)cc1F |
ZINC000656085187 | COc1c(C)cccc1CNC(=O)C(=O)N1CC[C@H](C)C2(CCC2)C1 |
ZINC000869193314 | N#Cc1ccc2c(c1)C[C@@H](NC(=O)N1CCOc3ccc(O)cc3C1)C2 |
ZINC001021769625 | O=C(CC1CC1)N1C[C@@H]2CCN(C(=O)c3cc4ccccc4c(=O)o3)[C@@H]2C1 |
ZINC000497229366 | CN(Cc1ccccc1)C1CN(C(=O)OCCCF)C1 |
ZINC000053727203 | Cc1nnc(S[C@@H](C)c2nc(N)nc(Nc3ccccc3)n2)n1N |
ZINC000606886451 | CCc1cc(=NC(=O)CCNC(=O)c2ccco2)[nH]o1 |
ZINC000484128664 | O=C(Nc1cccc(OCc2cccnc2)c1)C(=O)NC1CC(c2ccccc2)C1 |
ZINC001541154230 | CC(C)(C)c1nnc(N2CCC[C@H](C(F)F)C2)n1CCCCCO |
ZINC001017652888 | CC1(C)CC[C@H]1C(=O)NCC1=CCN(C(=O)[C@@H]2CCC2(C)C)CC1 |
ZINC001582914519 | CC(C)[C@@H](CNC(=O)c1cnnc(O)c1)NC(=O)[C@@H]1C[C@H]1c1cnc[nH]1 |
ZINC001412982298 | CC[C@@H]1CN(C[C@@H]2CCCC23CCOCC3)C[C@@H](C)S1(=O)=O |
ZINC001711764074 | COc1ccc(-c2nnc(N3CCC[C@@H](C(N)=O)C3)n2C[C@H]2CCC(F)(F)C2)cc1 |
ZINC000492436967 | COc1ccc(-c2cc(NCc3ccc(C(=O)N(C)C)[nH]3)n(CCO)n2)cc1 |
ZINC000554283086 | CC(C)c1ccc([C@@H]2CCCN2C(=O)N[C@H](C)C2(S(C)(=O)=O)CC2)cc1 |
ZINC001147893498 | O=C(CNC(=O)C1=NN(c2ccccc2)C(=O)C1)NCC(F)(F)F |
ZINC001689652296 | CN(C(=O)CCC1CCOCC1)C1CN(C(=O)/C=C/c2ccc[nH]2)C1 |
ZINC001759860567 | CCC(=CC(=O)N1CC[C@H]1CNC(=O)[C@@]1(F)CCOC1)CC |
ZINC000818624895 | CC(C)(CCNC(=O)NNC(=O)CCc1ccccc1)C(=O)O |
ZINC001135384169 | CC[C@@H](NC(=O)COc1ccc(C)c(C)c1)C(F)(F)F |
ZINC000166901846 | O=C(NCCF)c1cncc(Br)c1 |
ZINC001033267553 | C=CCCN1CC[C@H](N(C)C(=O)c2cnc3cc(OC)ccn23)C1 |
ZINC000361143713 | CCc1cnc(CNC[C@H]2CCN(c3ccccc3F)C2)s1 |
ZINC001010411882 | O=C(Cc1cc(C2CC2)no1)N1CCN(C(=O)[C@H]2COCCO2)CC1 |
ZINC000455222930 | CCc1nc(CNC(=O)N[C@H](c2cccc(F)c2F)C(F)(F)F)n[nH]1 |
ZINC001115374820 | CC(=O)NCCOCCCNc1nc(C)nc(-n2cccn2)c1C |
ZINC001547798081 | CCOC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCS(=O)(=O)C2)CC1 |
ZINC000657574479 | CCn1ncc(C)c1NC(=O)C(=O)NCc1ccccc1OC(C)C |
ZINC001399673414 | CC[C@H](NC(C)=O)C(=O)N(C)CCN(C)C(=O)[C@H]1CCOC1 |
ZINC000608267712 | O=C(Nc1nc2c(s1)CCC2)N1CCC(C2CCCC2)CC1 |
ZINC000783298282 | Cc1ncc2c(n1)CC[C@@H](NC(=O)C(=O)Nc1ccc(N3CCOCC3)c(C)c1)C2 |
ZINC001125069936 | C/C(=C\c1ccncc1)C(=O)N[C@H](c1ccccc1)C1CCCCC1 |
ZINC001764327476 | CCCN(CC1CC1)c1nnc(C(=O)Nc2ccc(C)c(C)c2)n1CC(C)(C)C(=O)NC |
ZINC001382306267 | CCN(CCC#N)C(=O)CN[C@@H]1C[C@@H](C)N(C(=O)[C@@H]2[C@H]3COC[C@H]32)C1 |
ZINC000776953178 | CC1CCC2(CC1)OC[C@H](CNC(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1)O2 |
ZINC001353270009 | O=C(NC[C@H]1OCCc2ccccc21)[C@H](c1c(F)cccc1Cl)N1CCCCC1 |
ZINC001181318199 | COc1cc(/C=C\C(=O)NCCCCNC(=O)[C@@H](Cc2c(F)cccc2F)NC(C)=O)ccc1O |
ZINC001141006009 | CCN(Cc1ccc2c(c1)OCO2)Cc1ccc(-c2ccccn2)s1 |
ZINC001111838448 | CC(C)c1nccc(NC2(CNC(=O)[C@H]3C[C@@H]3C(C)C)CCC2)n1 |
ZINC000353973666 | CCO[C@H]1C[C@@H](N(C)C(=O)COc2cccc(F)c2)C12CCCC2 |
ZINC000771742569 | C[C@H](NC(=O)CSCC(=O)OC(C)(C)C)[C@@H](O)c1cccc(F)c1 |
ZINC001008492886 | CCCCN1CCC[C@H](NC(=O)c2cc(-n3cccn3)ccn2)C1 |
ZINC001093810880 | CC(C)c1n[nH]c(CNC[C@@H]2CN(C(=O)[C@@H]3CCC(F)(F)C3)C[C@H]2C)n1 |
ZINC001609620979 | c1nc(CSc2nnc(NC3CCCCC3)s2)ncc1-c1nn[nH]n1 |
ZINC000908918588 | Cc1cc(C)c(/C=C\C(=O)N2CC(C3CS(=O)(=O)C3)C2)cc1C |
ZINC000607398684 | O=C(Nc1cnn(-c2cccc(C(F)(F)F)c2)c1)N1CCO[C@H](c2ccccc2)C1 |
ZINC000271521315 | CO[C@H](c1ccc(F)cc1)[C@@H](C)NC(=O)N1CCN(C[C@H]2CCOC2)CC1 |
ZINC000493262387 | COc1ccc(/C=C\C(=O)N[C@@]2(C(N)=O)CCOC2)nc1 |
ZINC000898250191 | CC[C@H](NCCc1cccnc1C)[C@@H]1C[C@@H]1C |
ZINC001814895380 | CN1CCCC[C@H]1C(=O)Nc1cc([C@H]2CCCCN2C(=O)c2ccc3nn[nH]c3c2)[nH]n1 |
ZINC000763431473 | COc1ccc(Cl)c(S(=O)(=O)Oc2ccc3c(c2)CCCC(=O)N3)c1 |
ZINC000939511057 | CCCc1occc1C(=O)N1C[C@H](C)[C@H](NCC2CCC2)C1 |
ZINC001491679175 | C=C(C)CCC(=O)NCCCNC(=O)Cc1ccoc1 |
ZINC000349126114 | CC(C)c1nncn1CCNC(=O)[C@@H](C)CCC(C)(C)C |
ZINC000669062526 | C=CCn1c(C2CCCC2)nnc1N1CC2(CCCC2)OC[C@H]1C |
ZINC000413664473 | COc1cc(NS(C)(=O)=O)ccc1NC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C |
ZINC000342102066 | Cc1ccccc1NC(=O)C(=O)N[C@H]1CCC[C@H](C(=O)NC(C)C)C1 |
ZINC000949155123 | COc1ccc(C)cc1CC(=O)N1CCN([C@H]2CCCNC2=O)CC1 |
ZINC000676573942 | COC1(CNC(=O)N[C@@H](CC(C)C)c2ccccc2OCC(C)C)CCOCC1 |
ZINC000153546386 | O[C@@H](Cc1ccc(C(F)(F)F)cc1)CN1CC[C@H](CN2CCCCC2)C1 |
ZINC001088931100 | C[C@@H]1[C@@H](NC(=O)C[C@@H]2CCc3ccccc32)CCN1CC#N |
ZINC001599816389 | CSc1ccc(NC(=O)N(C)Cc2nnc(C)o2)cc1C(=O)O |
ZINC000630058722 | COc1cc(C)c([C@H](C)Nc2cccc3c2CCO3)cc1C |
ZINC000296526733 | CNC(=O)c1cc(Oc2cc(NC(=O)N[C@H]3C[C@@H](O)C3)ccc2C)ccn1 |
ZINC001265832915 | Cc1ccnn1CC(=O)NC[C@@H](C)NCc1ccc2ccccc2c1 |
ZINC001269714623 | C[C@H](NC(=O)[C@@H]1[C@H]2C[C@@H](C[C@@H]2F)N1C(=O)c1cnco1)c1ncc[nH]1 |
ZINC001173319956 | C=CCOC1CCC(N2CC[C@]3(CC(=O)N(c4cccc(C#N)c4)C3)C2)CC1 |
ZINC000081739407 | C[C@@H](OCc1ccccc1)C(=O)N1CCOC[C@@H]1C#N |
ZINC001510203222 | C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H]2C2CCC2)n1CCOC1CCCCCC1 |
ZINC000042907608 | CC[C@H](CO)NC(=O)N[C@H](c1ccc(OC)cc1)C(C)C |
ZINC000416729473 | CCc1cccc(NC(=O)N2CCN(C)C[C@H](C(=O)OC)C2)c1 |
ZINC000476781737 | CCOc1ccccc1[C@@H](CC(=O)NCC1(c2ccccc2)CCC1)NC(C)=O |
ZINC001233075079 | O=C(N[C@@H]1CN(Cc2ccc(F)c(F)c2O)[C@H]2CCCO[C@H]21)c1cccnc1 |
ZINC000453350225 | C[C@H](NC[C@H](CO)Cc1cc(Br)ccc1F)c1nccn1C |
ZINC000834902667 | COc1cccc([C@H]2C[C@H](N[C@@H](C)c3c[nH]ccc3=NC(=O)OC(C)(C)C)C2)c1 |
ZINC000054663111 | Cc1noc([C@@H]2CCCN(C(=O)CCc3ccc4c(c3)OCO4)C2)n1 |
ZINC001065141605 | CC(C)(C)C(=O)NC[C@@H]1CN(C(=O)C(C)(C)c2ccccc2)CCO1 |
ZINC000071511207 | NCCc1cc(F)ccc1N1CCCC1 |
ZINC000176887337 | COc1cc(C)ccc1NC(=O)NC1CCN(c2cc(C)nc(C)n2)CC1 |
ZINC001219266006 | Nc1cc(Cl)ccc1SSc1ccc(Cl)cc1NC(=O)[C@@]1(N)CCNC1 |
ZINC000432057876 | FC(F)(F)c1csc(N2CC(OCCCOc3ccccc3)C2)n1 |
ZINC000758785035 | C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C1 |
ZINC001457853714 | CC(C)NS(=O)(=O)N1CCN(C(=O)c2cccc([C@@H]3CCCN(C)C3)c2)CC1 |
ZINC000580329337 | c1cc(CN2CCC[C@@H](N3CCOCC3)CC2)c2c(c1)OCCCO2 |
Subsets and Splits