chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL7589 | N#CCCCc1cc2c(cc1O)CCO2 |
CHEMBL7591 | COC(=O)C(C)(C)CCCCCOc1ccccc1OCCCCCC(C)(C)C(=O)OC |
CHEMBL3310621 | Cc1ccc(OC(CC2CNC2)c2ccc(Cl)c(Cl)c2)cc1 |
CHEMBL3310622 | Clc1ccc(OC(CC2CNC2)c2ccc(Cl)c(Cl)c2)cc1 |
CHEMBL3310632 | Cc1ccc(OC(CC2CNC2)c2ccc(F)c(F)c2)cc1 |
CHEMBL7260 | CCOC(=O)c1cc2ccccn2/c(=N/c2ccccc2)n1 |
CHEMBL6986 | COC(=O)CC/C=C\CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CC(C)(O)CCCCO |
CHEMBL6987 | CC(=O)c1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL6988 | COc1cc(-c2ccc(Cl)cc2)ccc1CC(=O)O |
CHEMBL6989 | Cc1c(C(=O)NC(CCC(=O)O)C(=O)O)ccc2nc(N)nc(O)c12 |
CHEMBL7280 | O=C(N[C@H](CO)C(=O)O)c1ccccc1Br |
CHEMBL7281 | CC(C)(C)OC(=O)Nc1ccc2c(c1)cc1c(=O)n3c(cc4cc(NC(=O)OC(C)(C)C)ccc43)c(=O)n12 |
CHEMBL7011 | Nc1nc(O)c2cc(C(=O)NC(CCC(=O)O)C(=O)O)ccc2n1 |
CHEMBL7012 | CCNc1cccnc1N1CCN(C(=O)c2ccc3ccccc3c2)CC1 |
CHEMBL7013 | CCOC(=O)C1=C(O)C(=O)N(c2cccc3ccccc23)C1 |
CHEMBL3310791 | CC(C)(Sc1nc(O)c(C#N)c(C2CC2)n1)c1ccccc1 |
CHEMBL421 | O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O |
CHEMBL7033 | CCN(CC)c1nc2ccccc2n2cnnc12 |
CHEMBL7034 | CSCC[C@H](NC(=O)NC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL3310485 | Fc1cccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)c1 |
CHEMBL3310495 | c1ccc(OC(CC2CNC2)c2ccc3ccccc3c2)cc1 |
CHEMBL3310497 | Clc1ccc(C(CC2CNC2)Oc2ccccc2Cl)cc1Cl |
CHEMBL7325 | CCc1nnc2c(Nc3ccccc3)nc3ccccc3n12 |
CHEMBL7327 | Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 |
CHEMBL3310635 | Fc1ccc(C(CC2CNC2)Oc2ccc(Cl)c(Cl)c2)cc1F |
CHEMBL3310641 | Fc1ccccc1OC(CC1CNC1)c1ccccc1 |
CHEMBL6990 | Nc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL7074 | Cc1cc([N+](=O)[O-])ccc1/N=C(\S)Nc1ccc2c(c1)C(C)(C)CC(C)(C)S2 |
CHEMBL7075 | CC1(C)CC(C)(C)c2cc(N/C(S)=N/c3ccc([N+](=O)[O-])cc3)ccc2S1 |
CHEMBL7077 | Cc1cccc2nc(N)nc(N)c12 |
CHEMBL7079 | Clc1ccc2ncc(N3CCNCC3)nc2c1 |
CHEMBL7014 | CCNc1cccnc1N1CCN(C(=O)c2cnccn2)CC1 |
CHEMBL7016 | CCC/C(=C/Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 |
CHEMBL7102 | Nc1nc(N)c2c(Cl)c(NC(=O)Cc3cccc(C(F)(F)F)c3)ccc2n1 |
CHEMBL7103 | OCCc1ccc(OCCCc2cc3c(cc2O)CCO3)cc1 |
CHEMBL3310797 | O=S(=O)(Cc1ccccc1)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12 |
CHEMBL7035 | CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 |
CHEMBL7036 | O=C(OC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@@H]21)c1cccc(Oc2ccccc2)c1 |
CHEMBL7037 | NS(=O)(=O)c1ccc(/C=C/c2ccc(O)c(O)c2)cc1 |
CHEMBL7124 | CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cc1N |
CHEMBL7328 | O=C1c2ccc(OCc3cccc(-c4ccccc4)c3)cc2CCC1CCN1CCC(c2ccccc2)CC1 |
CHEMBL7413 | C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O |
CHEMBL4116165 | NCc1ccc(-c2ccoc2)c(Cl)c1 |
CHEMBL1163173 | O=c1[nH]c(-c2ccc(Cl)cc2)nc2ccccc12 |
CHEMBL23 | COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 |
CHEMBL24 | CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 |
CHEMBL25 | CC(=O)Oc1ccccc1C(=O)O |
CHEMBL7415 | CCOC(=O)C1=C(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1 |
CHEMBL3310642 | CCCCCCCCO[C@@H]1[C@@H](OCCCCCCCC)[C@@H](OC)O[C@H](COCCOCCOCCOCCOCc2cn([C@H]3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)[C@H]1O... |
CHEMBL7172 | COc1ccc2c(c1)c(CCN(C)C)c1n2CCCC1 |
CHEMBL7173 | COc1ccc2c(c1)c(CCN(C)C)cn2C(C)C |
CHEMBL7174 | O=[N+]([O-])c1cc2c(ccc3ccccc32)o1 |
CHEMBL7176 | Nc1nc(N)c2c(Cl)c(NC(=O)Cc3ccc4ccccc4c3)ccc2n1 |
CHEMBL7261 | O=[N+]([O-])c1cc2ccc3c(c2o1)CCCC3 |
CHEMBL7104 | Nc1ncnc2ccc(S(=O)(=O)c3ccc4ccccc4c3)cc12 |
CHEMBL7105 | CC1CCc2nc(N)nc(O)c2C1 |
CHEMBL7106 | Nc1nc(N)c2c(Cl)c(NC(=O)COc3ccc(Cl)c(Cl)c3)ccc2n1 |
CHEMBL7107 | Oc1cc2c(cc1OCCCOc1ccccc1)OCC2 |
CHEMBL7193 | Nc1nc(O)c2ncn(COCCOP(=O)(O)OP(=O)(O)O)c2n1 |
CHEMBL7194 | O=c1[nH]c(=O)c2ncn(CCCCCP(=O)(O)CP(=O)(O)O)c2[nH]1 |
CHEMBL7126 | CCNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cc1 |
CHEMBL7127 | COc1ccc(CCNCC(O)COC(=O)c2ccc(C)cc2)cc1OC |
CHEMBL7129 | CCCCCCCCCc1cc(OC)cc(=O)o1 |
CHEMBL7214 | CCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL7215 | CCC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1 |
CHEMBL1159402 | O=C1CC(c2ccc(O)cc2)Oc2c1c(O)cc(O[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1 |
CHEMBL7501 | COc1c2c(cc3c(-c4ccccc4F)noc13)CC(C(=O)O)O2 |
CHEMBL7502 | O=C(O)C1Cc2cc3c(-c4ccccc4F)noc3cc2O1 |
CHEMBL7503 | NC(CCC(=O)N1CCCC1C(=O)O)C(=O)O |
CHEMBL7504 | Cn1cnc2c(ncn2Cc2ccccc2)c1=O |
CHEMBL7505 | CN1CCN(Cc2cnn3ccccc23)CC1 |
CHEMBL7262 | C/C(=C\CC1OC(=O)NC1=O)c1cccc(OCc2nc(-c3ccc(OCC(F)(F)F)cc3)oc2C)c1 |
CHEMBL430 | CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN |
CHEMBL7263 | COc1ccc(OC)c(NCC2CCc3nc(N)nc(N)c3C2)c1 |
CHEMBL7264 | CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1.CS(=O)(=O)O |
CHEMBL6991 | Nc1nc(O)c2cc(Sc3ccc4ccccc4c3)ccc2n1 |
CHEMBL7195 | CC(C)C(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F |
CHEMBL7196 | COc1ccc2c(ccc3oc([N+](=O)[O-])c(C)c32)c1 |
CHEMBL7197 | COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1 |
CHEMBL7282 | O=C1c2ccc(OCc3ccccc3-c3ccccc3)cc2CCC1CCN1CCC(c2ccccc2)CC1 |
CHEMBL443 | Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 |
CHEMBL3310370 | O=C(NNC(=O)c1cc([N+](=O)[O-])c[nH]1)Nc1ccccc1 |
CHEMBL7216 | Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccncc4)cn(C4CC4)c3c2F)cc(C)n1 |
CHEMBL7217 | COc1ccc2c(c1O)-c1cccc3c1C(C2)N(CCOC(=O)NCCCl)CC3 |
CHEMBL7218 | NS(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1 |
CHEMBL6943 | CC(C)(C)OC(=O)C1=C(O)C(=O)N(Cc2cccs2)C1 |
CHEMBL6944 | CCOC(=O)C1=C(O)C(=O)N(Cc2cccs2)C1 |
CHEMBL6946 | Nc1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1 |
CHEMBL7506 | Clc1ccccc1N1CCN(Cc2cnn3ccccc23)CC1 |
CHEMBL7507 | CC(C)(C)c1cc2c(cc1O)CCO2 |
CHEMBL7593 | O=C(c1cc2ccccc2[nH]1)c1cc2cc(OCCN3CCCCC3)ccc2[nH]1 |
CHEMBL7594 | CCCCC/C=C/C/C=C\C/C=C\C/C=C\CCCC(=O)O |
CHEMBL7595 | CCCCC/C=C/CC(O)C(O)C/C=C\C/C=C\CCCC(=O)O |
CHEMBL7596 | NC(CCC(=O)N1CSCC1C(=O)O)C(=O)O |
CHEMBL6992 | CN1CCN(c2cnc3cc(Cl)ccc3n2)CC1 |
CHEMBL6995 | CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 |
CHEMBL6996 | COc1ccc2[nH]c(C(=O)N3CCN(c4ncccc4NC(C)C)CC3)cc2c1.CS(=O)(=O)O |
CHEMBL6997 | CSCC[C@H](NC(=O)Nc1cccc(C)c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL3310711 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCCC(=O)OCc1ccccc1)[C@@H](C)OCc1ccccc1 |
CHEMBL3310713 | Cc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1C2(C)O.Cl |
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