chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL7721 | O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc(O)cc1 |
CHEMBL7722 | Cc1cc(-c2c(F)cc3c(=O)c(CC4CCCCC4)cn(C4CC4)c3c2F)cc(C)n1 |
CHEMBL8004 | CCCC(=O)Nc1ccc(Nc2cccc3c2CCO3)cc1 |
CHEMBL8005 | C=C1CC(C)(c2ccccc2)OC1=O |
CHEMBL8006 | C=C1CC(C)(CC(C)(C)C)OC1=O |
CHEMBL8007 | C=CCC1Oc2cccc(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 |
CHEMBL8008 | COC(=O)C(C)(C)CCCOc1cccc(OCCCC(C)(C)C(=O)OC)c1N |
CHEMBL3311138 | CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL8305 | CC(C)c1ccc(C(c2ccccc2)c2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1 |
CHEMBL1163215 | C(=C/c1ccc(-c2cccs2)s1)\c1ccccn1.I |
CHEMBL8032 | CCCC(=O)Nc1ccc(Oc2cccc3c2OCCO3)cc1 |
CHEMBL8033 | Oc1cccc([C@@H]2CCCNC2)c1 |
CHEMBL3311276 | Cc1c(-c2ccc(-c3cc4ccc(C5=NCCCN5)cc4o3)cc2)[nH]c2cccc(C#N)c12 |
CHEMBL7703 | COc1cccc(Oc2ccc(NC(=O)C(C)C)cc2)c1 |
CHEMBL7790 | Oc1ccc2c(cc3ccc4cccc5ccc2c3c45)c1O |
CHEMBL7791 | O=C1c2ccc(OCc3ccccc3)cc2CCC1CC(=O)N1CCC(c2ccccc2)CC1 |
CHEMBL7793 | CN(C)c1ncnc2c1ncn2C1Cc2ccccc2C1 |
CHEMBL3311402 | C=C1C(=O)O[C@H]2/C=C(C)\C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)CCC)[C@@H]12 |
CHEMBL4553564 | CCNC1CCOC(C)(C)C1 |
CHEMBL7723 | CSc1ncnc2c1ncn2Cc1ccccc1 |
CHEMBL7724 | Cc1cc2ncc(-c3ccccc3)nc2cc1C |
CHEMBL7725 | Cc1cc(N)ccc1C(=O)OCC(O)CNC(C)(C)C |
CHEMBL7813 | CCN(CC)CCNCCNc1ccc2ncn3c4ccccc4c(=O)c1c23 |
CHEMBL7814 | O=C(c1ccccc1)C(c1ccccc1)C1OCCc2ccccc21 |
CHEMBL7815 | C#C[C@]1(O)CCC2C3C(CC[C@@]21C)C1CCC(=O)C=C1C[C@H]3C |
CHEMBL3311465 | O=C(CCCCCCC(=O)Nc1ccc2c(c1)CCC(=O)N2)NO |
CHEMBL7746 | COC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(=O)OC)c(/C=N/NC(N)=O)c1 |
CHEMBL7747 | O=C(/C=C/c1ccc(O)cc1)c1ccccc1 |
CHEMBL31 | COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL7748 | Nc1nc2ccc(OCc3ccccc3)cc2c2nc(-c3ccco3)nn12 |
CHEMBL7749 | CCCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1 |
CHEMBL3311145 | C=CCOc1ccc2c(=O)c(-c3cc(OC)c(OC)cc3OC)coc2c1 |
CHEMBL4553588 | NC(=O)CSc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12 |
CHEMBL4553589 | Cc1cc(-c2csc(Cc3ccccc3)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12 |
CHEMBL4553590 | Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccn4)c3)sc2n1 |
CHEMBL4553591 | O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)N1CCCCC1 |
CHEMBL4553592 | CC(C)=CCN1C[C@@H]2CC[C@H]1CN(S(=O)(=O)c1cccnc1)C2 |
CHEMBL3311150 | COc1cc(OC)c(-c2coc3cc(OCc4ccccc4F)ccc3c2=O)cc1OC |
CHEMBL8035 | Cn1c(C(F)(F)F)nc(-c2cc(Cl)cc(Cl)c2)c1-c1cc(Cl)cc(Cl)c1 |
CHEMBL8036 | CN1C(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc2C1=O |
CHEMBL8037 | CCc1cccc(Oc2cnc(O)nc2)c1 |
CHEMBL8122 | CN(C(=O)[C@H](CC#Cc1ccc(N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 |
CHEMBL8123 | N#CN1CCC1 |
CHEMBL3311289 | CC(C)C[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL4553609 | Cc1cc(C2CCCN2C(=O)[C@@H]2CCCN2)on1 |
CHEMBL4553610 | CC1(C)C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(=S)N1c1ccc(C(F)(F)F)cc1 |
CHEMBL4553611 | CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 |
CHEMBL4553612 | CCC[C@H]1CC[C@@H](n2c(=O)[nH]c3ccc(NC(C)=O)cc3c2=O)CC1 |
CHEMBL4553613 | Cc1cc(CNS(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)ccc1-c1ccc(F)cc1 |
CHEMBL4553614 | Cc1c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)cnn1-c1nn2cccc2c(=O)[nH]1 |
CHEMBL4553615 | NC1CCCN(c2ccccc2F)C1 |
CHEMBL4553616 | Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1NS(=O)(=O)C(F)(F)F |
CHEMBL1163189 | CCCc1cc(OC)c(OCC(=O)OC)cc1O |
CHEMBL7875 | CCCC(=O)Nc1ccc(Cc2cccc3occc23)cc1 |
CHEMBL7876 | CC(=O)N(C(=O)N=[S+]([O-])(c1ccc(C)cc1)N(C)C(C)=O)c1ccc(Cl)cc1 |
CHEMBL7877 | Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccc(O)cc4O)cn(C4CC4)c3c2F)cc(C)n1 |
CHEMBL7878 | CC(C)(CCCOc1ccc([S+]([O-])CCCC(C)(C)C(=O)O)cc1)C(=O)O |
CHEMBL1163196 | CCCCc1cc(OC)c(OC)cc1OC |
CHEMBL3311411 | CCn1c(O)cc(C)cc1=O |
CHEMBL4553639 | O=C(NCc1ccc(F)cc1)c1cc(Cl)ccc1O |
CHEMBL3311412 | Nc1ccc2c(c1)N=C(O)CN2 |
CHEMBL3311419 | Oc1csc2ccccc12 |
CHEMBL3311423 | Cn1c(=O)c2nc(-c3cccc(O)c3O)nnc2n(C)c1=O |
CHEMBL1163191 | CC(C)=CCNc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1 |
CHEMBL7816 | CCCCCCCCC(=O)c1c(O)cc(CCCCCCCC)oc1=O |
CHEMBL7896 | CN(C)c1ncnc2c1ncn2Cc1cccc(Br)c1 |
CHEMBL7897 | CS(=O)(=O)O.Cn1c(=N)n2nc(-c3ccco3)nc2c2ccccc21 |
CHEMBL7898 | C#CCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1 |
CHEMBL7834 | C=CC[C@]1(O)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C |
CHEMBL7835 | COc1ccc(-c2cc(OCCCC(C)(C)C(=O)O)ccc2OCCCC(C)(C)C(=O)O)cc1 |
CHEMBL7836 | COC(=O)C(C)(C)CCCOc1ccc(C(=O)c2ccc(OCCCC(C)(C)C(=O)OC)cc2)cc1 |
CHEMBL3311159 | COc1cc(OC)c(-c2coc3cc(OCc4cccc(F)c4)ccc3c2=O)cc1OC |
CHEMBL8124 | N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1 |
CHEMBL8125 | CC(C)(C)NCC(O)COc1ccc(NC(=O)c2cccs2)cc1C(=O)O |
CHEMBL8126 | CCCCOC(=O)c1cc(OC)c(CC(C)N)cc1OC |
CHEMBL8127 | CC(C)(CCOc1ccc(OCCC(C)(C)C(=O)O)cc1)C(=O)O |
CHEMBL3311304 | COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 |
CHEMBL3311306 | COc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 |
CHEMBL3311311 | COc1ccccc1S(=O)(=O)Nc1c(C)cc(C)cc1C |
CHEMBL3311314 | Cc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1 |
CHEMBL38030 | CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]3(C)CCC4(CC3)c3ccccc3C[S+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)c1.[I-] |
CHEMBL7967 | CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1 |
CHEMBL7969 | NC1=NC(c2ccc(F)cc2)Cc2c(F)cccc21 |
CHEMBL7970 | Oc1ccc2ccc3c4ccccc4ccc3c2c1 |
CHEMBL3311428 | Cn1cc(OCc2ccccc2)c(=O)cc1CNCCCCCCNc1ccnc2cc(Cl)ccc12 |
CHEMBL7900 | CCCCCCCCOC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C#N)=C[C@]34C)[C@]1(C)CC2 |
CHEMBL7901 | CCCCCCCCCCCCCCCCCC(=O)OCC1OC(O)C(NC(C)=O)C(O[C@H](C)C(=O)N[C@@H](C)C(=O)NC(CCC(=O)O)C(N)=O)C1O |
CHEMBL7988 | C=CCC1Oc2ccc(F)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 |
CHEMBL7990 | COc1cccc(N(C)c2ccc(NC(=O)C(C)C)cc2)c1 |
CHEMBL3311038 | COc1cc(OC)c(-c2coc3c4c(ccc3c2=O)OC(C)(C)C=C4)cc1OC |
CHEMBL7920 | CC(C)(Oc1cccc(OC(C)(C)C(=O)O)c1)C(=O)O |
CHEMBL7922 | COc1ccc(Oc2cnc(O)nc2)cc1 |
CHEMBL7924 | CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1 |
CHEMBL7925 | Cn1c2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nnc12 |
CHEMBL7926 | O=C(O)c1ccccc1OCCCOc1cc2c(cc1O)CCO2 |
CHEMBL8009 | CC(C)NCC(O)COc1ccc(NC(=O)c2cccs2)cc1 |
CHEMBL8213 | O=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1 |
CHEMBL8214 | CCCCc1cc(OC)c(CC(C)N)cc1OC |
CHEMBL8216 | O=C1[C@@H](NS(=O)(=O)c2nc3cc(Cl)ccc3[nH]2)CCN1Cc1cc2c[nH]ccc-2n1 |
CHEMBL3311316 | CC(=O)c1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1 |
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