chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL8997 | CC(C)Oc1cccc(-n2c(NNC(=O)Nc3ccc(Cl)cc3)nc3ccccc3c2=O)c1 |
CHEMBL8998 | O=C1c2ccccc2C(=O)N1CCn1ccc(=O)[nH]c1=O |
CHEMBL8999 | Cc1nccn1CCCNC(=O)c1ccc(Cl)nc1 |
CHEMBL8927 | CCCCCC(O)c1cccc(OCc2cccc(C(=O)O)c2)c1 |
CHEMBL8929 | COc1ccc(CN[C@@H](CCCN=C(N)N)C(N)=O)c(Cl)c1OC |
CHEMBL9018 | CCCCCC(O)c1cccc(OCc2cccc(CC(=O)OC)c2)c1 |
CHEMBL9019 | C=CC(=O)OC |
CHEMBL9020 | O=C1c2ccccc2C(=O)N1c1ccccc1 |
CHEMBL9040 | C#CCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL9041 | C=C1CC2(CCCCC2)OC1=O |
CHEMBL9043 | CCCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3 |
CHEMBL9044 | O=C(O)c1cc2c3ccc(Cl)cc3nc(O)n2n1 |
CHEMBL9067 | CC1CCN(CCC(=O)c2ccc(O)c(O)c2[N+](=O)[O-])CC1 |
CHEMBL9068 | C=C=C(CNC)Cc1ccccc1 |
CHEMBL9069 | Cn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O |
CHEMBL9000 | Cc1cn(CCCNC(=O)c2cc3ccccc3[nH]2)cn1 |
CHEMBL9001 | CCCCCC(O)c1cccc(OCc2ccccc2C(=O)O)c1 |
CHEMBL9088 | O=C(NCCCCCCCCn1ccnc1)c1ccc(Cl)s1 |
CHEMBL9089 | O=C(NCCCn1cncn1)c1ccc(Cl)s1 |
CHEMBL9090 | CC(C)(C)c1cc(/C=C/c2ccc(Cl)s2)cc(C(C)(C)C)c1O |
CHEMBL9021 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)CC(F)(F)F |
CHEMBL9022 | CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCNC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC |
CHEMBL9025 | N=C(NC1CC1)c1ccc(N2CCCN(c3ccc(C(=N)NC4CC4)cc3)CC2)cc1 |
CHEMBL9111 | NNC(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 |
CHEMBL9385 | COc1ccc2c3c1OC1[C@H](O)[C@](CO)(CCCc4ccccc4)CC4C(C2)N(CC2CCC2)CCC341 |
CHEMBL4303148 | O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)CO |
CHEMBL9468 | N#Cc1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1 |
CHEMBL9469 | CCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL9321 | O=P(O)(O)C(F)(F)c1ccc(CC(CCCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 |
CHEMBL9401 | CCS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O |
CHEMBL9402 | CN(CCCNC(=O)c1cccc2cc3ccccc3nc12)CCCNC(=O)c1cccc2cc3ccccc3nc12 |
CHEMBL9405 | CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c1 |
CHEMBL3309417 | CC[C@H](C)[C@H](NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O)C(=O)OC |
CHEMBL9341 | CC(C)/N=C(\N)c1ccc(N2CCCN(c3ccc(/C(N)=N/C(C)C)cc3)CC2)cc1 |
CHEMBL9425 | CN1CCC23c4c5ccc(O)c4OC2[C@H](O)[C@](CO)(CCCCCc2ccccc2)CC3C1C5 |
CHEMBL9426 | CCOC(=O)c1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c2noc(C)c12 |
CHEMBL4303157 | C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O |
CHEMBL4553703 | C/C(=C\CO)CC/C=C(\C)C(=O)O[C@@H]1[C@@H]2O[C@]2(CO)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@]21O |
CHEMBL4553704 | Cl.Cl.FC(F)(F)c1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1 |
CHEMBL4553705 | Brc1ccc(OCCCn2c3c(c4ccccc42)CCNC3)cc1.O=C(O)C(F)(F)F |
CHEMBL4553706 | CC(=O)Nc1cnn(CC2CCCO2)c1 |
CHEMBL4553707 | Cc1c(C(=O)N2CCN(c3nc(-c4ccc(C(F)(F)F)cc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 |
CHEMBL9427 | COc1cc2[nH]c([S+]([O-])Cc3nccc(OC)c3C)nc2cc1OC(F)F |
CHEMBL3309501 | CCOc1nc2ccc(OCCCOc3ccc4c(c3)OCO4)cc2o1 |
CHEMBL9449 | COC(=O)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1 |
CHEMBL9450 | CCCc1cc(C)c2ccccc2n1 |
CHEMBL9451 | O=C(Nc1ccccc1)Nc1ccccc1O |
CHEMBL4559930 | O=C(Nc1ncccc1O)c1ccoc1 |
CHEMBL4559931 | Cc1nccn1CCCN1CCCC(C2OCCO2)C1 |
CHEMBL4559932 | C[C@@H]1CC[C@H]2[C@@H](C)[C@](OO)(C(F)(F)F)O[C@@H]3O[C@@]4(C)C[C@@H]1[C@]32OO4 |
CHEMBL4559933 | CC(C)N1CCN(c2ccc(-c3cn4c(-c5ccccc5)cnc4cn3)cc2)CC1 |
CHEMBL4559934 | Cc1ccc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)c(C)n1 |
CHEMBL9452 | CCCCOc1ccccc1N1CCNCC1 |
CHEMBL9453 | Cc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 |
CHEMBL9187 | Br.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)c[nH]2)cc1C(=O)NCCC(=N)N |
CHEMBL9470 | CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL9471 | O=C(Nc1ccccc1)Nc1ccc(O)cc1 |
CHEMBL9473 | O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nc(-c3ccccc3)cs2)n2nnc3ccccc32)cc1 |
CHEMBL9474 | CO[C@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O |
CHEMBL9475 | CCCCCCCCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1 |
CHEMBL9207 | COc1cc(C2c3cc4c(cc3N=C3COC(=O)N32)OCO4)cc(OC)c1OC |
CHEMBL9209 | C/C=C(\NC(=O)c1ccc(C)cc1)C(=O)O |
CHEMBL9406 | CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(N(C)C)c2)c1 |
CHEMBL9576 | Nc1nc(Cl)nc2c1ncn2C1CC(O)C(O)C(CO)O1 |
CHEMBL9577 | Cc1cc(C(C)C)nc2ccccc12 |
CHEMBL9579 | Cc1cn(C2CC(O)C(CC(=O)OCBr)O2)c(=O)[nH]c1=O |
CHEMBL3309418 | COC(=O)[C@@H](NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O)C(C)C |
CHEMBL9428 | CC[C@@H](c1ccc(O)cc1)[C@H](Cn1cc(C(=O)O)c(=O)[nH]1)c1ccc(O)cc1 |
CHEMBL483 | C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O |
CHEMBL9161 | CC(C)Cc1cccc(-c2ccccc2C(C)C)c1O[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2F)C1 |
CHEMBL9162 | CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL3309542 | Cc1noc(C)c1CN1CCc2c([nH]c3ccccc23)C1 |
CHEMBL9188 | CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1 |
CHEMBL9189 | CCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL9190 | CN1CCC23c4c5ccc(O)c4OC2[C@H]2OC[C@@]2(CCc2ccccc2)CC3C1C5 |
CHEMBL9282 | OCCC12NC(Cc3ccccc31)C1CCCCC12 |
CHEMBL9212 | CCN(CC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL3309388 | C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)c2)n1 |
CHEMBL9580 | CC/N=C(\N)Nc1ccc(Sc2ccc(Cl)cc2)cc1 |
CHEMBL4553176 | c1cnc2c(c1)CCCN2 |
CHEMBL4553177 | Cn1nc(NC(CN)c2ccccc2)c2cc(-c3ccccc3Cl)ccc21 |
CHEMBL4553536 | CCN(CC)c1ccc(Nc2nc(-c3sc(NC(C)=O)nc3C)cs2)cc1 |
CHEMBL4553537 | CCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(/C=C/C(=O)NO)cc1 |
CHEMBL9581 | CCCCCc1cc(C)c2ccccc2n1 |
CHEMBL9519 | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 |
CHEMBL9520 | Nc1ccccc1/N=C(\S)Nc1ccccc1N |
CHEMBL9521 | OCCC12NC(O)(Cc3ccccc31)C1CCCCC12 |
CHEMBL470 | O=C(c1ccc(O)cc1)c1ccc2n1CCC2C(=O)O |
CHEMBL3309419 | COC(=O)CCCNC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O |
CHEMBL9164 | CCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL4553552 | O=c1cc(CP(=O)(O)O)c2ccccc2[nH]1 |
CHEMBL9165 | O=C1/C(=C\c2ccncc2)C(c2ccc(Cl)cc2)Cn2cccc21 |
CHEMBL9257 | COc1ccc(CN[C@@H](CCCN=C(N)N)C(N)=O)cc1OC |
CHEMBL9259 | CCCCCCCCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL9283 | CCCCN(C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1)c1ccccc1 |
CHEMBL9286 | CCOc1ccccc1NC(=O)Nc1ccc2cncc(Br)c2n1 |
CHEMBL9301 | C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O |
CHEMBL9302 | COc1ccc(C2=CC(=O)NC2)cc1OC |
CHEMBL9303 | COc1ccc(CCCN2CCC(COCc3ccccn3)CC2)cc1 |
CHEMBL4553570 | CCCCCCCC(N)(P(=O)(O)O)P(=O)(O)O |
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