ID
stringlengths 7
13
| SMILES
stringlengths 1
2.07k
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|---|---|
CHEMBL4524549 | NCCS(=O)(=O)NCC1CCC1 |
CHEMBL576599 | O=[N+]([O-])c1ccc(-c2ccc(C=NNc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1 |
CHEMBL3642927 | CC(Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2)co1)C(=O)N[C@@H](CC(=O)O)C(=O)O |
CHEMBL3980115 | C1CCc2c(c(N3CCOCC3)nc3sc4c(N5CCNCC5)nnnc4c23)C1 |
CHEMBL1343370 | O=C(Oc1ccccc1N1CCOCC1)c1ccccc1 |
CHEMBL4211846 | CC(=O)Nc1ccc(S(=O)(=O)NC(C)c2nc3ccccc3c(=O)n2/N=C/c2ccc(Cl)cc2)cc1 |
CHEMBL4077007 | Cc1ccccc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21 |
CHEMBL1984185 | CC(=O)Nc1ccc2c(C)c3c(nc2n1)[nH]c1ccccc13 |
CHEMBL2164033 | O=C(NCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1)C12CC3CC(CC(C3)C1)C2 |
CHEMBL4061091 | COC(=O)c1ccccc1NC(=O)c1cc2occc2n1C |
CHEMBL487435 | CC[C@@H](C)[C@H](NC(=O)c1cc(Cc2ccc(O)cc2)cc(NC(=O)[C@@H](N)C(C)C)c1)C(=O)O |
CHEMBL3348973 | C[C@H](NC(=NC#N)Nc1cccc2ccccc12)c1ccccc1 |
CHEMBL2003939 | C/C(=N\NC(N)=S)C12CC3CC(CC(C3)C1)C2 |
CHEMBL2332473 | CS(=O)(=O)NCc1cccc(-c2cc(=O)n(CC3CCCNC3)c3ccccc23)c1 |
CHEMBL4208315 | CC(=O)N1c2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)cc2N(C(=O)C2CC2)C[C@@H]1C |
CHEMBL1505879 | O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccccc1O |
CHEMBL2011188 | O=C1c2cc(Cl)ccc2OCC1c1ccccc1 |
CHEMBL1720519 | COC(=O)c1ccc(COC(=O)CNC(=O)c2ccc(OC)cc2)cc1 |
CHEMBL790 | N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1 |
CHEMBL140215 | CCC1=Nc2c(C)nn(C)c2C2=NC(CC)CN12 |
CHEMBL3408540 | O=C(CCCCCOc1ccc(F)cc1F)Nc1ccnc(C(F)(F)F)c1 |
CHEMBL3823870 | CN1CCN(c2ccc(NC(=O)c3cc4cc(NC(=O)CCl)ccc4n3Cc3ccc(C(F)(F)F)cc3)cc2)CC1 |
CHEMBL4795752 | Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc3cccnc3)cc2)cnn1-c1ccccc1 |
CHEMBL3334904 | COc1ccc(-c2c(CO)n(Cc3cccc(Cl)c3)c3ccc(C#N)cc23)cn1 |
CHEMBL4288904 | O=C(N/N=C1/c2cc(Br)cnc2-n2cccc21)c1ccncc1 |
CHEMBL199431 | CC(C)C(C)Nc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1 |
CHEMBL1422734 | Cc1cccc(OCC(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1 |
CHEMBL3430944 | O=C(CN(Cc1ccccn1)Cc1ccccn1)NCc1ccc(-c2csnn2)cc1.O=C(O)C(F)(F)F |
CHEMBL469177 | O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1C(=O)N[C@@H]1Oc1ccccc1)OCc1ccccc1 |
CHEMBL3547085 | CN(CCCCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1 |
CHEMBL4878882 | O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCCO |
CHEMBL3233675 | CC1(C)C(=O)N(Cc2ccc(F)cc2)C(=O)N1CCCCCN1CCN(c2ccc(F)cc2)CC1.Cl |
CHEMBL4439887 | Cc1cccc(C)c1OCC(=O)N[C@H](C)C(N)=O |
CHEMBL2354326 | COC(=O)C[C@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1 |
CHEMBL1196280 | Cc1cccc2c1Oc1ccccc1C2SCCN1CCCCC1 |
CHEMBL4931233 | O=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CCN(C(=O)C3CCNCC3)C[C@H]12 |
CHEMBL344898 | COC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1 |
CHEMBL3085268 | COc1cc(OC)cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)c1 |
CHEMBL3650453 | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O |
CHEMBL4875121 | CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O |
CHEMBL1321807 | O=C(O)CCC(=O)c1ccc[nH]1 |
CHEMBL3182672 | CC(c1ccc(Cl)cc1)N(C)C[C@@H]1CN(C(C)C)C(=O)c2cccc(NC(=O)c3ccncc3)c2O1 |
CHEMBL4102276 | CC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(c2cccc(O)c2)NC(=O)N1 |
CHEMBL1986691 | O=C1OC(/C=C/c2ccccc2)C(=O)C1=O |
CHEMBL1097105 | C=C1CO[C@]2(OC)[C@H]1C[C@]1(C)[C@@H](C)CC[C@@H](OC(=O)C(O)(CO)CC(C)CC(C)CC)[C@]13O[C@H]23 |
CHEMBL599545 | Fc1ccc(-c2cc(=S)c3ccc(F)cc3o2)cc1 |
CHEMBL2110193 | C[C@@H]1CCC2[C@@H](C)[C@@H](O[C@H](C#N)c3ccccc3)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4 |
CHEMBL4097808 | COC(=O)c1ccc(O)c(NC(=O)NCC[C@]2(C)C(=O)C=C[C@]34C[C@H]5C[C@H](O[C@@]5(C)C3)[C@H]42)c1O |
CHEMBL1466035 | O=C(COc1ccccc1)Nc1ccc2c(c1)Cc1cc(NC(=O)COc3ccccc3)ccc1-2 |
CHEMBL5204498 | O=C(CCCOc1ccc(-c2nnc(-c3ccccc3Cl)s2)cc1)NO |
CHEMBL131303 | COC(=O)[C@@H]1C(=O)C=C(NNc2ccccc2)C[C@H]1C |
CHEMBL246241 | Cn1c(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc2ccccc21 |
CHEMBL462916 | Cc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccncc5)c4)CC3)cccc2n1 |
CHEMBL3934367 | C[C@@H]1C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NC/C=C\c2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C |
CHEMBL3477143 | Cn1c(Cn2ccnc2)nnc1C1CCN(C(=O)c2ccncc2)CC1 |
CHEMBL4521864 | O=C(/C=C/C1=Cc2ccccc2OC1)c1ccc(O)cc1 |
CHEMBL4065852 | Cc1ccc(NC(=O)c2cc3n(n2)CCCN(C(=O)c2occc2C)C3)cc1 |
CHEMBL4977867 | Clc1cccc(N2CCN(Cn3nccc3-c3cccnc3)CC2)c1 |
CHEMBL1392426 | CCn1nc(C)c(/C=C2\CCCC3=C2OC(N)=C(C#N)C3c2c(C)nn(CC)c2C)c1C |
CHEMBL1081624 | COc1cc(C(=O)c2cccs2)cc(O)c1-c1cc(Cl)cc(Cl)c1 |
CHEMBL3925941 | O=C(CCc1nc2cccnc2n1Cc1ccccc1)NCc1cccc(F)c1 |
CHEMBL2094449 | CCCC(CCC)C(=O)Nc1ccc(O)cc1C(=O)O |
CHEMBL3702772 | C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(OC(C)(C)C)cc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 |
CHEMBL1470448 | CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1 |
CHEMBL3470757 | Cc1ccc(NC(=O)N2CCC3(CCC(C(=O)N(C)C)O3)CC2)cc1 |
CHEMBL496934 | O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CC/C1=C\c1ccc(Cl)c(Cl)c1 |
CHEMBL4169475 | COc1cc(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3cccc(F)c3)n2)cc(OC)c1OC |
CHEMBL590229 | COC(=O)CN1C(=O)[C@H](Cc2ccc(OC(C)=O)c(OC(C)=O)c2)NC1(C)C |
CHEMBL3664478 | O=c1ccn(CCCS(=O)(=O)N[C@H](c2ccc(F)cc2)c2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1 |
CHEMBL4466561 | Cc1cc(NC2CCN(C)CC2)ccc1-c1cc2c(N3CCC[C@H](C(=O)NCc4ccc(Cl)cc4)C3)ncnc2[nH]1 |
CHEMBL4864398 | NCCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)c1ccc(OCc2ccccc2)cc1 |
CHEMBL327666 | COCCOc1ccccc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1 |
CHEMBL132168 | CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1C(F)(F)F |
CHEMBL2381572 | Cn1c(N)nc([C@H]2C[C@H]2c2cccc(C#Cc3ccccc3)c2)cc1=O |
CHEMBL4088021 | Cc1cccc(C(=O)NNC(=O)c2ccc(-n3cccc3)cc2)c1 |
CHEMBL3397071 | O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1 |
CHEMBL3040763 | COc1ccc(N2CCN(CCCn3ccnc3[N+](=O)[O-])CC2)cc1 |
CHEMBL3460240 | Cn1c(C(=O)N(CC(N)=O)C2CCCC2)cc(Cl)c1Cl |
CHEMBL3318547 | O=C(c1ccc(-c2ccccc2C(F)(F)F)cc1)N1CCN(c2ncccn2)CC1 |
CHEMBL1365194 | COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 |
CHEMBL1427963 | COc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1 |
CHEMBL3115863 | O=c1cc(-n2cc(COc3ccccc3Br)nn2)c2cc(Br)ccc2o1 |
CHEMBL228862 | c1ccc(CNc2ncnc3[nH]cnc23)cc1 |
CHEMBL3977952 | CCc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3c(c2Cl)CCCO3)cc1 |
CHEMBL1083586 | Cc1ccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCOCC5)cc4)CC3)CC2)c(C)c1 |
CHEMBL465247 | COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCC2)cn1 |
CHEMBL3742008 | COc1ccc(/C=C/c2cc(OC)cc(OC)c2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |
CHEMBL208175 | CNC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1 |
CHEMBL1319646 | O=C(CCCc1nc2ccccc2s1)NCc1ccccc1F |
CHEMBL3963134 | Cn1ccnc1-c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1 |
CHEMBL1466294 | Nc1cc(N2CCCC2)ccc1[N+](=O)[O-] |
CHEMBL3109559 | N=C1NC(c2cccc(Cl)c2)(c2cccc(Cl)c2)C(=O)N1C1CCCCC1 |
CHEMBL1562548 | COc1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1 |
CHEMBL4073676 | CC(C)C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 |
CHEMBL277547 | CC/N=C(\NC#N)NCCSCn1nc(-c2ccccc2)ccc1=O |
CHEMBL5206958 | COc1cccc(C#N)c1Nc1ccc2[nH]nc(-c3ccncc3)c2c1 |
CHEMBL1499536 | Cc1cc2nc(N)sc2cc1C |
CHEMBL533582 | COc1ccccc1NC(=O)OC(COc1ccc(N)cc1)CN1CC=C(c2ccccc2)CC1 |
CHEMBL1367814 | CCn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCN2CCOCC2)c2ccccc21 |
CHEMBL4762574 | C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3ccc4c(c3)CCO4)ccc12 |
Subsets and Splits