chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4286301 | Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)cc1OCC1CC1 |
CHEMBL4286302 | CC(C)(C)c1ccc(C(=O)N2CCN(Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn34)CC2)cc1 |
CHEMBL4286303 | COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(Br)cc5F)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1 |
CHEMBL4286304 | COc1ccc(-c2cc(/C=C/C(=O)c3ccc(C)c(C)c3)nc3cc(-c4ccccc4)nn23)cc1OC |
CHEMBL4286393 | O=C(N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)OCc1ccccc1)OCc1ccccc1 |
CHEMBL4286394 | O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)c1ccc(F)cc1 |
CHEMBL4286395 | O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)c1ccc(C(F)(F)F)cc1 |
CHEMBL4286396 | O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](COc2ccccc2)C1 |
CHEMBL4286397 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)NCCNC(=O)C4(C(=O)OC)CC4)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4286480 | COc1ccc(OC)c(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1 |
CHEMBL4286481 | O=C(N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)O)OCc1ccccc1 |
CHEMBL4286482 | NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)N(Cc3ccccc3)c3ccccc32)cc1 |
CHEMBL4286483 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(C)(C)C)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F |
CHEMBL4286484 | CCOC(=O)C1=C(N)Oc2cc(N(C)C)ccc2C1c1cccc(Cl)c1 |
CHEMBL4286571 | Fc1ccc(F)c(-c2nc(-c3ccc4nc[nH]c4c3)no2)c1 |
CHEMBL4286572 | COc1cc(CN(Cc2ccccc2)Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O |
CHEMBL4286573 | CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2N2CCC(N)CC2)cn1 |
CHEMBL4286574 | C/C(=N\NC(=S)N1CCOCC1)c1ccccc1 |
CHEMBL4286575 | Clc1ccc(N2CCN(CCOc3ccc4ccccc4c3)CC2)cc1 |
CHEMBL4286576 | O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl |
CHEMBL4286651 | CN(C)c1nc(NCc2cccc(F)c2)nc(Oc2c(F)c(F)c(F)c(F)c2F)n1 |
CHEMBL4286652 | CC(C)C[C@H](NC(=O)[C@@H]1CC=CC[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O |
CHEMBL4286653 | C=CCc1ccc(OC(=O)/C=C/c2ccccc2)c(-c2cc(CC=C)ccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 |
CHEMBL4286654 | Oc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2 |
CHEMBL4286655 | COc1ccccc1/C=C/C(=O)c1cc(I)ccc1O |
CHEMBL4286656 | OC1CCCc2nc(Nc3ccc4ccccc4c3)sc21 |
CHEMBL4286657 | CCOC(=O)/C(=C(\N)C(=O)c1ccc(OC)cc1)C1C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21 |
CHEMBL4286659 | CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4nnc(C)o4)c3)cc12 |
CHEMBL4286660 | Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)c1 |
CHEMBL4286738 | COc1cc(S(=O)(=O)/C=C/c2ccccc2)cc(OC)c1OC |
CHEMBL4286739 | Cc1cccc(-n2cc(COc3cccc(-n4c(C)nc5ccccc5c4=O)c3)nn2)c1 |
CHEMBL4286740 | COCCNC(=O)CSc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C |
CHEMBL4286741 | Cc1ccc(S(=O)(=O)N(CCC#N)Cc2cccs2)cc1 |
CHEMBL4286817 | CC(C)CCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1 |
CHEMBL4286818 | O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1 |
CHEMBL4286819 | NC1=NC2(CCCCC2)NC(Nc2cccc(O)c2)=N1 |
CHEMBL4286821 | O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)c1ccncc1 |
CHEMBL4286822 | C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)[C@@H](C)C[C@H]2OC(=O)C(=C)[C@H]12 |
CHEMBL4286823 | CCN1CCC(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1 |
CHEMBL4286893 | Nc1nc2oc3cc(C4CCCCC4)ccc3c(=O)c2cc1C(=O)O |
CHEMBL4286894 | COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(c1ccccc1C)C2 |
CHEMBL4286895 | Cc1sc2cc1C1=C(CCC1)c1cc(sc1C)C(=O)[C@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC2=O |
CHEMBL4286896 | CCNC(=O)NCC1(C)CCc2ccc3ccc(OC)cc3c21 |
CHEMBL4286897 | O=[N+]([O-])c1ccc(S(=O)(=O)NCc2cc(-c3ccc4c(c3)OCO4)no2)cc1 |
CHEMBL4286983 | Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C(F)(F)F)cc1 |
CHEMBL4286984 | CCOC(=O)c1[nH]nc2c1C[C@@]1(C)[C@@H](CC[C@]3(C)[C@@H]1C(=O)C=C1[C@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]13C)C2(C)C |
CHEMBL4286985 | O=C(Nc1ccc(O)cc1)c1cncc2nnc(-c3ccc(O)cc3)n12 |
CHEMBL4286986 | CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N5C(=O)C(SC[C@H]6O[C@@H]7OC(C)(C)O[C@@H]7[C@H]7OC(C)(C)O[C@@H]67)=C(SC[C@H]6O[C@@H]7OC(C)(C)O[C@@H]7[C@H]7OC(C)(C)O[C@@H]67)C5=O)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(O)N[C@H]3C(=O)N[C@H]2C(=O)N[C@@H](C(=O)O)c2cc(O)cc(O... |
CHEMBL4286987 | Fc1ccccc1-c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 |
CHEMBL4286988 | CC[C@H]1Cc2cc(OC)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 |
CHEMBL4286989 | N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[Se]C[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O |
CHEMBL4287064 | COc1ccc(-c2nc(N(c3ccccc3)c3ccccc3)sc2C(=O)c2ccccc2)cc1 |
CHEMBL4287065 | COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)c2cn(Cc3ccc(OC)c(OC)c3)nn2)cc1 |
CHEMBL4287066 | Fc1cc(-c2nnn[nH]2)ccc1-c1ccc(-n2ccnc2)cc1 |
CHEMBL4287067 | CC1(C)CCC(=O)C(=CNc2ccccc2O)C1=O |
CHEMBL4287068 | CC1(C)O[C@H]2O[C@H](CNCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1 |
CHEMBL4287069 | NCCc1ccc(O)c(O)c1S(=O)(=O)O |
CHEMBL4287157 | O=C(N1CCN(c2ncnc3ccccc23)CC1)C1(c2ccc(Br)cc2)CCNCC1 |
CHEMBL4287158 | COc1cc(Br)cc(/C=C/C(=O)c2ccc(Br)cc2)c1O |
CHEMBL4287159 | Cl.Cl.NCCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCCN)c(OCc3ccccc3)c2)cc1OCc1ccccc1 |
CHEMBL4287160 | Cc1ccc2oc(=O)c(C(=O)Nc3c(C(=O)O)cnn3-c3ccc(F)cc3)cc2c1 |
CHEMBL4287161 | C[C@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)c1ccccc1 |
CHEMBL4287234 | CS(=O)(=O)c1cccc(CNC(=O)c2cc(C(F)(F)F)ccc2Sc2ccccc2)c1 |
CHEMBL4287235 | N#Cc1ccc([C@H](C(=O)Nc2ccc(OCC(F)(F)F)nc2)N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)cc1 |
CHEMBL4287236 | CCCCCCCCc1cn(C/C=C(/C)CCC=C(C)C)nn1 |
CHEMBL4287237 | O=C(OCCCCCOc1ccc(-c2cc(=O)c3c(O)c4c(cc3o2)OCCO4)cc1)c1ccc(N(CCCl)CCCl)cc1 |
CHEMBL4287238 | CC(=O)N1CCC(C(=O)N2C[C@H](N(C)c3ncnc4[nH]ccc34)C3(CC3)C2)CC1 |
CHEMBL4287239 | CC(=O)N[C@@]1(C)C2CC[C@@]3(C)N=C(C)C1CC3C2 |
CHEMBL4287240 | CCOC(=O)Nc1oc2c(-c3ccnc(C)c3)nccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1 |
CHEMBL4287323 | N#CC1=CC2(c3ccccc3Nc3ccccc32)N(/N=C/c2ccc([N+](=O)[O-])cc2)C1=O |
CHEMBL4287324 | S=C(N/N=C/c1ccc2ccccc2c1)Nc1cccc2ccccc12 |
CHEMBL4287325 | COc1ccc([C@H]2[C@H](CO)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N |
CHEMBL4287326 | Cc1cccc(-c2ccc(OC[C@@H]3Cn4cc(C)c(=O)nc4O3)cc2)c1C |
CHEMBL4287400 | CC(F)(F)c1nc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)cs1 |
CHEMBL4287401 | C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1OCCN1CCOCC1 |
CHEMBL4287402 | CCCCCCCCn1c(-c2cc(-c3ccc(Cl)cc3Cl)nc(N)n2)nc2ccccc21 |
CHEMBL4287403 | COc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1ccc(C(C)C)cc1 |
CHEMBL4287404 | N#Cc1ccc(-c2cccc(OCc3ccc(Cl)cc3Cl)n2)s1 |
CHEMBL4287488 | COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(OCC4CCOCC4)n3)c(Cl)cn2)CC1 |
CHEMBL4287489 | CC1(C)O[C@H]2O[C@H]([C@H](CCO)n3cnc4c(N)ncnc43)[C@H](OCc3ccccc3)[C@H]2O1 |
CHEMBL4287490 | COc1ccc(C(=O)N/N=C2/C(=O)N(CC=C(C)C)c3ccccc32)cc1 |
CHEMBL4287491 | O=C1CCN(C(=O)c2ccccc2)c2ccc(Oc3ccccc3Br)cc21 |
CHEMBL4287492 | N#Cc1cccc(COc2ccnn2-c2cc(C(=O)O)ccn2)c1 |
CHEMBL4287572 | CCOc1ccc(-n2c(NNC(=S)Nc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 |
CHEMBL4287573 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccccc2OC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O |
CHEMBL4287574 | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)COc6ccc(C(=O)/C=C/c7ccccc7)cc6)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12 |
CHEMBL4287575 | O=C(c1ccc(-c2cccc3[nH]ccc23)s1)c1cc(F)c(F)c(O)c1F |
CHEMBL4287576 | Fc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)c(Cl)c1 |
CHEMBL4287577 | Cc1cc(C)n(C(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)n1 |
CHEMBL4287664 | CC(=O)NC1=NN(C(C)=O)C2(CCCC(C)C2)S1 |
CHEMBL4287665 | COc1ccc(C(=O)NC(=S)N(C)Cc2ccccc2)cc1 |
CHEMBL4287666 | C/C=C/C(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)nc2OC)ncc1Cl |
CHEMBL4287667 | O=c1c2ccccc2nc(SCc2cn(-c3ccccc3)nn2)n1-c1ccc(Br)cc1 |
CHEMBL4287668 | COCOc1cccc([C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@H]4[C@](C)(C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](O)C[C@H]2OC[C@]24OC(C)=O)c1 |
CHEMBL4287669 | C#CCn1cc(CN(C)C)c2cc(Br)cnc21 |
CHEMBL4287755 | OCc1ccc2c(c1)CCC(NCCCCc1ccccc1)CC2 |
CHEMBL4287756 | O=C(Nc1cccc(Cl)c1)c1cccc(Br)c1 |
CHEMBL4287757 | CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@@](C)(O)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(C)=O)[C@@H]1OCC(C)C |
CHEMBL4287758 | CN1CCC2(CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)C1 |
CHEMBL4287759 | CCOc1ccccc1/C=C/C(=O)c1cc(Br)ccc1O |
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