chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL716 | OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 |
CHEMBL3310381 | COc1ccc(NC(=O)NNC(=O)c2cc([N+](=O)[O-])cn2C)cc1 |
CHEMBL24632 | CCCc1cc2c(cc1O)C(C)(C)C(CCc1ccc(SC)cc1)O2 |
CHEMBL4435473 | CCOP(=O)(OCC)[C@@H]1N[C@@]1(C)C#N |
CHEMBL4435474 | COc1ccc(CCN(C)[C@@H]2CC=C[C@H](N3C=Cc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC |
CHEMBL4435475 | Cc1ccc(C(=O)NCCc2ccccc2Cl)o1 |
CHEMBL4435476 | Nc1ncnc2c1c(-c1cccc(Cl)c1)cn2[C@@H]1O[C@H](CO)C[C@H]1O |
CHEMBL4435477 | O=C(NCCCNCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12)C(=O)c1c[nH]c2cc(Br)ccc12 |
CHEMBL24712 | Oc1c(I)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1I |
CHEMBL24713 | Cc1ccc(S(=O)(=O)Nc2cccc(OCCN(C(=O)OC(C)(C)C)c3ccncc3)c2)cc1 |
CHEMBL24714 | Oc1ccccc1Nn1cccc1 |
CHEMBL24715 | COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2ccccc2c1-c1cc(Br)c(OC)c(OC)c1 |
CHEMBL24132 | Cc1c(I)c(=O)n(-c2ccccc2)n1C |
CHEMBL24213 | O=C(O)COc1ccc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1-c1ccccc1 |
CHEMBL24214 | [O-][S+](Cc1[nH]c2ccccc2c1[S+]([O-])c1ccccc1)c1ccccc1 |
CHEMBL24215 | CCOc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CCOC)CC(=O)O)cc2cc1OCC |
CHEMBL24216 | CCC1NC(=O)C(CCN(C(C)C)C(C)C)(c2ccccc2)C2CCCCN12 |
CHEMBL24048 | CCCCCc1ccc(C#CC(O)(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)cc1 |
CHEMBL4435520 | N#Cc1ccc(NC(=O)c2cc(F)ccc2O)cc1 |
CHEMBL4435521 | CN(Cc1[nH]c(=O)[nH]c(=O)c1I)CC(O)CO |
CHEMBL4435522 | CCOc1cc(C)cc(C(=O)NNS(=O)(=O)c2ccc(C)cc2F)c1 |
CHEMBL24049 | C#CCn1cnc2c1c(=O)n(C)c(=O)n2C |
CHEMBL24133 | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCCC1 |
CHEMBL24134 | O=C1CCCC(=O)C1c1ccccc1 |
CHEMBL24135 | NCc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
CHEMBL3311088 | COc1ccc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3Br)s2)cc1 |
CHEMBL4435531 | Nc1[nH]c2ccccc2c1C(=O)N1CCCCC1 |
CHEMBL4435532 | CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O |
CHEMBL4435533 | Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)C(=O)CC2 |
CHEMBL4435534 | COC(=O)[C@H](CC(C)C)NC(=O)C1=CC[C@@H](c2cccc(Cl)c2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1 |
CHEMBL4435535 | O=[N+]([O-])c1ccc(/C=N/c2nnc(-c3ccc(Cl)cc3)s2)cc1 |
CHEMBL4435536 | c1ccc(CCc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)cc1 |
CHEMBL4435537 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NCc4ccccn4)cc3)ncc2F)c1 |
CHEMBL4435538 | CCCCCCCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C[C@H](C)CCCCCC)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)N[C@@H](C)CNCCO |
CHEMBL4435539 | CC1(C)CC(C)(C)c2cc(NC(=S)NNC(=O)c3ccc(OC(F)(F)F)cc3)ccc2S1 |
CHEMBL4435541 | N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H]1CN(c2ccccc2)C1=O)c1ccc(OCc2ccccc2)cc1 |
CHEMBL4435542 | CCCNC(=O)Nc1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1 |
CHEMBL4435543 | CCCCc1cc2c(=O)c(Br)c[nH]c2cc1OCCOc1ccccc1 |
CHEMBL4435544 | O=c1ccc2ccc(OCCCCCCCn3cc(CNc4c5c(nc6ccccc46)CCCC5)nn3)cc2o1 |
CHEMBL23961 | COc1ccc2[nH]c(C(=O)O)cc2c1 |
CHEMBL23962 | Cn1nnnc1C1CN2CCC1CC2 |
CHEMBL23963 | COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(C(F)(F)F)c1 |
CHEMBL24050 | C=CCN1CC[C@H]2Cc3c(O)cccc3C[C@H]21 |
CHEMBL24051 | Cc1c(-c2ccccc2)cnn1C1CCN(Cc2cccc(Cl)c2)CC1 |
CHEMBL24052 | Cc1c(-c2ccccc2)cnn1C1CCN(Cc2cccc(C#N)c2)CC1 |
CHEMBL23873 | O=S(=O)(NCCNCC(O)COc1ccccc1)c1ccccc1 |
CHEMBL23874 | CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(/C(CC)=N/O)c1O |
CHEMBL23965 | CNc1cc(S(=O)(=O)Nc2ccc(N)cc2)cc(Br)n1 |
CHEMBL23876 | C[S+](CCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O |
CHEMBL23877 | COc1ccccc1N1CCN(CCCCNC(=O)C2CC3CCCC3C2)CC1 |
CHEMBL23878 | O=C(O)c1ccccc1Nc1ccccc1Cl |
CHEMBL23879 | N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1 |
CHEMBL4435558 | O=C(CCc1csc(CCc2ccc([N+](=O)[O-])cc2)n1)NO |
CHEMBL4435559 | Cc1ccc2nc(SCc3ccccc3)n(Cc3cccs3)c(=O)c2c1 |
CHEMBL4435560 | COc1cc2c(cc1C(N)=O)CCC1C(C)(C)c3nc(C)ncc3C[C@]21C |
CHEMBL4435561 | O=C(Nc1nc2nc(-c3ccccc3)ccn2n1)c1cccc([N+](=O)[O-])c1 |
CHEMBL4435562 | COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(N4CCC(CO)CC4)nc13)C(=O)N2C |
CHEMBL4435563 | COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1CNC(C)=O |
CHEMBL4435564 | CN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OCC(=O)O)C2=C1CCCC2=O |
CHEMBL4435565 | CCC(O)(CC)COc1ccc(C(CC)(CC)c2ccc(OC(CO)CO)c(C)c2)cc1C |
CHEMBL23970 | Cc1cn(C2CCC(CO)O2)c(=O)[nH]c1=O |
CHEMBL23880 | N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1 |
CHEMBL23881 | CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(C(C)=O)c1O |
CHEMBL23882 | O=[N+]([O-])c1ccc(CNCCCCNCc2ccc([N+](=O)[O-])cc2)cc1 |
CHEMBL23883 | COc1cc2[nH]c(-c3ccccc3)c(C=O)c2cc1-c1cnco1 |
CHEMBL23885 | COC(=O)C(=O)/C=C(\O)c1ccc(Cl)c(C)c1 |
CHEMBL23886 | Nc1nc(O)c2ncn(C3C=CC(OCP(=O)(O)OP(=O)(O)OP(=O)(O)COC4C=CC(n5cnc6c(O)nc(N)nc65)C4)C3)c2n1 |
CHEMBL23799 | CCCC(C)n1c(CC)nc2c(-c3ccc(Cl)cc3C(C)=O)ccnc21 |
CHEMBL23800 | COc1cc2c3c4c(c(COC(C)=O)c5c3n(c2cc1OC)C(=O)CC5)CNCC4 |
CHEMBL23887 | CC(C)(N)CC(=O)N[C@@H]1COc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O |
CHEMBL23801 | C/C(=C\C[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@@]2(C)O1 |
CHEMBL23803 | COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)=NNC(=O)C2 |
CHEMBL23804 | CNC(=O)OCc1nc(SC)n(C)c1COC(=O)NC |
CHEMBL23805 | CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O |
CHEMBL23891 | N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1 |
CHEMBL23719 | Oc1cc(NC[C@H]2CCC[C@@H]2NCc2ccc(Cl)c(Cl)c2)nc2ccccc12 |
CHEMBL23720 | CSC1=NC(c2cccc([N+](=O)[O-])c2)C2=C(O)OCC2=N1 |
CHEMBL23721 | Cn1ncc(C2CN3CCC2CC3)n1 |
CHEMBL23808 | CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)C(=O)CC2)cc1 |
CHEMBL689 | OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |
CHEMBL23725 | CNC(=O)[C@@H]1CCCCN(C(=O)OC(C)(C)C)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1 |
CHEMBL23813 | O=S(=O)(Nc1cccc(OCCNc2ccncc2)c1)c1ccccc1 |
CHEMBL3309919 | CN(CCC#N)Cc1cccc2nc(N)oc12 |
CHEMBL4435662 | CC[C@@H](C(=O)O)c1ccc2cc(OC)ccc2c1 |
CHEMBL4435663 | CC(=O)Nc1nc(C)c(-c2csc(N(CCO)C3CCCCC3)n2)s1 |
CHEMBL4435664 | C=CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1 |
CHEMBL4435665 | COc1cc2c(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(C)cc4)cc3F)ccnc2cc1OCCCN1CCCCC1 |
CHEMBL4435666 | NS(=O)(=O)c1ccc(N/N=C/c2ccc(-n3nnc4ccccc43)cc2)cc1 |
CHEMBL4435667 | COc1ccc2c(c1)CC[C@H]1[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]21 |
CHEMBL4435668 | O=C(NCCc1nc2ncc(Cl)cc2[nH]1)c1ccccc1 |
CHEMBL4435669 | C[C@H]1CCCn2ncc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)c21 |
CHEMBL4435670 | C[n+]1c(/C=C2\C=CN(CC(=O)O)c3ccccc32)sc2ccccc21.[Br-] |
CHEMBL4435671 | Cc1nc(NC(=O)Cc2cccc(OC(F)(F)F)c2)ccc1CCCCc1nnc(NC(=O)Cc2ccccn2)s1 |
CHEMBL4435672 | COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCN(C(C)=O)C1 |
CHEMBL4435673 | CC(=O)OC[C@H]1O[C@@H](n2cc(COc3ccc4c(c3)OC(N)=C(C#N)C4c3ccc(Br)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
CHEMBL4435674 | CC(C)(C)N1CCC(NC(=O)c2ccc(C(F)(F)F)cc2Cl)CC1 |
CHEMBL3309920 | Nc1nc2cccc(N)c2o1 |
CHEMBL3309921 | CN(C)CCCNc1ccc2nc(NCCCN(C)C)oc2c1 |
CHEMBL25038 | Cc1cc2c(cc1-c1ncc(-c3ccc(C(=O)O)cc3)s1)C(C)(C)CCC2(C)C |
CHEMBL23727 | CC(CS)C(=O)N(CC(=O)O)c1ccc(F)cc1 |
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