chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4294206 | COc1ccc(-c2nc(N)nc(-c3ccccc3)c2C)cc1 |
CHEMBL4294306 | Cl.O=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1 |
CHEMBL4294307 | CC(C)=CCN1C(=O)/C(=N/NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc21 |
CHEMBL4294308 | S=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)NC1CC1 |
CHEMBL4294309 | COc1cc(/C=N\Nc2nc3cccc(C)c3s2)ccc1OCc1ccccc1 |
CHEMBL4294395 | O=S1(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCN1C1CCCC1 |
CHEMBL4294396 | FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3ccnc(C(F)(F)F)n3)n2)CC1 |
CHEMBL4294397 | Cc1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12 |
CHEMBL4294398 | Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CCCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)cc(=O)c2c1 |
CHEMBL4294399 | Cc1cc(-c2nccc3c(Nc4ccc(F)c(F)c4)c(N)oc23)ccn1 |
CHEMBL4294482 | C=C(C)c1c2ncn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)c2nn1C |
CHEMBL4294483 | COc1cc(-c2c(-c3ccc(SC)cc3)cnn2C)cc(OC)c1OC |
CHEMBL4294484 | CCS(=O)(=O)N1CCN(C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@@H]6O[C@]7(CC[C@H](C)CO7)[C@@H](C)[C@@H]65)[C@@H]4CC[C@@H]3C2)CC1 |
CHEMBL4294485 | COc1ccc(Oc2ccc(C(N)=O)cc2)cc1 |
CHEMBL4294486 | O=S1(=O)CCCN1CC(O)Cn1c2cccc(F)c2c2c(F)cccc21 |
CHEMBL4294488 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](C3CC([S-])NN3c3ccccc3F)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.[K+] |
CHEMBL4294489 | COC(=O)C1=C[C@H](NC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 |
CHEMBL4294490 | CC(C)(CC(=O)OCC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CC#N)C(=O)O |
CHEMBL4294576 | O=C1C(=O)N(CCCCCCN2C(=O)C(=O)c3cc(Br)ccc32)c2ccc(Br)cc21 |
CHEMBL4294577 | COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(F)cc1)CC2 |
CHEMBL4294578 | CCCNC(=N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
CHEMBL4294579 | Nc1oc2cnccc2c1Nc1ccc(N2CCOCC2)cc1 |
CHEMBL4294580 | Cc1ccc(C(=O)c2cc(F)c(OCC(=O)NNC(=O)c3ccc(=O)oc3)c(Cl)c2)cc1 |
CHEMBL4294581 | CN[C@@H](C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
CHEMBL4294664 | CCC1(CC)CC(C)(C)Oc2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)cc21 |
CHEMBL4294665 | O=[N+]([O-])c1ccc(Cl)nc1Nc1ncc(C(F)(F)F)cc1Cl |
CHEMBL4294666 | Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)C2c1ccc(F)cc1 |
CHEMBL4294667 | COc1cccc(/C=C2\SC(=O)NC2=O)c1OCN1C(=O)c2ccccc2C1=O |
CHEMBL4294668 | COCCOCCOCCOCCOCCOCCOCCOCOc1c(C(C)C)cccc1C(C)C |
CHEMBL4294751 | CC1CN(Cc2c(-c3ccccc3)nc3ccc(Cl)cn23)CC(C)O1 |
CHEMBL4294752 | CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc(O)cc1 |
CHEMBL4294753 | CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/Nc1nc(-c3ccc(Br)cc3)cs1)C2 |
CHEMBL4294754 | CC1(C)CC(NC(=O)CNc2ccc3c(c2)OCO3)CC(C)(C)N1 |
CHEMBL4294830 | O=c1cc(/C=C/c2cc(O)cc(O)c2)occ1O |
CHEMBL4294831 | C#CCCCCOc1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1 |
CHEMBL4294832 | CCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O)c1cccc2ccccc12 |
CHEMBL4294833 | CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3cccc(Cl)c3)cc2)n(CCCC)c1=O |
CHEMBL4294834 | CCOc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccccc1F |
CHEMBL4294835 | Cn1cnc(-c2cc(-c3nn[nH]c3Cl)ccn2)c1-c1ccc(F)cc1OCC1CC1 |
CHEMBL4294916 | COc1ccc(C(=O)NC(=S)N2CCOCC2)cc1 |
CHEMBL4294917 | COc1cccc(C(=O)O[C@H]2[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H]4C[C@@]43C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@]2(O)C3(C)C)c1 |
CHEMBL4294918 | COc1ncc(-c2ccc(CNC34CC5CC(CC(O)(C5)C3)C4)s2)cn1 |
CHEMBL4294919 | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4cccc(CO)c4)C[C@@](O)([C@@H](OC(=O)c4cccc(C#N)c4)[C@@H]12)C3(C)C |
CHEMBL4294920 | CC(C)C[C@H]1NC(=O)[C@H](CCCN(O)C(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O |
CHEMBL4294921 | N#C/C(C(N)=O)=C1/SCC(=O)N1c1ccccc1F |
CHEMBL4294922 | COc1ccc(NC(=O)c2cc(Oc3ccc(/C=C/c4ccccn4)cc3)ccn2)cc1 |
CHEMBL4295013 | O=C(N/N=C/CCC/C=N/NC(=O)c1ccncc1)c1ccccc1 |
CHEMBL4295014 | Nc1c(-c2nc(-c3cccs3)no2)nnn1-c1cccc(OC(F)(F)F)c1 |
CHEMBL4295015 | CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)c(F)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
CHEMBL4295016 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCC[C@H](c2nc3cc(F)ccc3[nH]2)C1 |
CHEMBL4295017 | CC/C=C\C/C=C/C=C\C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@H]3C(=O)C(C)=C[C@H]32)[C@@H]2C(C)(C)[C@]12OC(=O)C(C)C |
CHEMBL4295018 | N#Cc1ccc(-c2ccc(-n3ccnc3)cc2)cc1 |
CHEMBL4295019 | Cc1ccc2c(C(c3c[nH]c4cc(C)ccc34)P(=O)(OCc3ccccc3)OCc3ccccc3)c[nH]c2c1 |
CHEMBL4295020 | CC(=O)CC1C=C2[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)O)C[C@H]4[C@]3(C)CC[C@@]2(C)c2cc(OC(C)=O)c(OC(C)=O)c(C)c21 |
CHEMBL4295101 | COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4cccc(F)c4)CC3)c2cc1OC |
CHEMBL4295102 | COc1ccc([C@H]2C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H]([C@H](C)C[C@@H]3CC[C@@H](O)[C@H](OC)C3)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/2C)c(OC)c1 |
CHEMBL4295103 | CCCCCCCCC(=O)Oc1ccc(COP(=O)(CCCC(=O)N(C)O)OCc2ccc(OC(=O)CCCCCCCC)cc2)cc1 |
CHEMBL4295104 | Fc1ccc(Nc2cc(Nc3ccc(F)cc3)ncn2)cc1 |
CHEMBL4295105 | O=C(CCC(CCCC(=O)Nc1ccccc1)c1ccccc1)NO |
CHEMBL4295106 | CCC1(CC)CC(C)(C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc21 |
CHEMBL4295181 | COc1ccc(C(=O)c2cn(CC3CCOCC3)c3ccc(OCC(=O)O)cc23)cc1 |
CHEMBL4295182 | COc1ccc(/C=C2\CCC/C(=C\c3ccc(O)c(O)c3)C2=O)cc1OC |
CHEMBL4295183 | O=C(NCc1cccc(-c2cn3c(n2)CCC3)c1)c1cccnc1 |
CHEMBL4295184 | Cn1cnc2ccc(C(=O)Nc3ccc4[nH]c(CN5CCCCC5)nc4c3)cc21 |
CHEMBL4295185 | CCOC(=O)C1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3cc(OC)c(OC)c(OC)c3)c21 |
CHEMBL4295186 | C=C(C)[C@@H]1CC=C(Cn2cc(COc3cc(C4NC(=O)NC(C)=C4C(C)=O)ccc3OC)nn2)CC1 |
CHEMBL4295187 | C/C=C(\C)C(=O)O[C@H]1/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@@H](OC(=O)/C(C)=C/C)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H]1OC(C)=O |
CHEMBL4297389 | O=C1[C@H](C/C=C(\CO)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 |
CHEMBL4297397 | O=c1c(O)c(-c2ccc(O)c(OP(=O)(O)O)c2)oc2cc(O)cc(O)c12 |
CHEMBL4297399 | O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1 |
CHEMBL4297401 | Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1.O |
CHEMBL4297402 | Cc1nnnn1N=Cc1ccc(O)c(C(c2ccc(O)cc2)c2cc(C=Nn3nnnc3C)ccc2O)c1 |
CHEMBL4297403 | CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.Cl |
CHEMBL4297637 | CC(=O)OC/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C |
CHEMBL4297638 | Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1 |
CHEMBL4297639 | CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5cncc(-c6cccc(F)c6)c5[nH]4)c3c2)c1 |
CHEMBL4297640 | NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O |
CHEMBL4297641 | C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O |
CHEMBL4297642 | CC(=O)N(CCCCNCCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O |
CHEMBL4297643 | Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1 |
CHEMBL4293965 | Clc1ccc(-c2nc3cnc(C4CC4)cn3c2CN2CCNCC2)cc1 |
CHEMBL4293966 | CN(CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)Cc1ccccc1 |
CHEMBL4293967 | S=C1N(CCCC[C@H]2CNC(CCCCc3ccccc3)=N2)C[C@@H](c2ccccc2)N1CCCC1CCCCC1 |
CHEMBL4293968 | COc1ccc(CCNC(=O)C(=O)Nc2ccc(Cl)cc2)cc1 |
CHEMBL4293969 | N#C/C=C/c1ccc(Nc2cc(NCCCN3CCOCC3)nc(Nc3ccc(C#N)cc3)n2)cc1 |
CHEMBL4293970 | CO/C=C/C(=O)c1cc2c3c(c(N)cc(NC(=O)C(C)C)c3n1)N=C2 |
CHEMBL4294044 | Nc1nsc(C(=O)c2ccc(O)cc2)n1 |
CHEMBL4294045 | O=C(NCC(F)(F)C1CC1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1 |
CHEMBL4294046 | O=C(c1ccccc1Cl)c1scnc1-c1cccc(Br)c1 |
CHEMBL4294047 | CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)CC1 |
CHEMBL4294048 | CCCCN(CCCC)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 |
CHEMBL4294123 | O=C(Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1)c1ccc(F)cc1 |
CHEMBL4294124 | Cc1ccc(S(=O)(=O)NCc2cc(-c3ccc([N+](=O)[O-])cc3)no2)cc1 |
CHEMBL4294125 | COc1cccc(C2=NN(C(=O)c3ccc(C)nc3)C(c3cn(C)c4ccc(OC)cc34)C2)c1 |
CHEMBL4294126 | CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)C2=CC3=C4CCCC4=C4C=C(S[C@]4(C)[C@@]3(C)S2)C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O |
CHEMBL4294127 | CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)noc2Cl)cc1 |
CHEMBL4294207 | CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccc(O)c(c2)CC=CCOC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O |
CHEMBL4294208 | Cc1c(CCN)c2cc(F)ccc2n1Cc1ccccc1.Cl |
CHEMBL4294209 | Nc1nc(CSc2nnnn2Cc2ccccc2)nc(Nc2ccccc2)n1 |
CHEMBL4294210 | O=C(NC(=[Se])Nc1ccc([Se][Se]c2ccc(NC(=[Se])NC(=O)c3cnc4ccccc4c3)cc2)cc1)c1cnc2ccccc2c1 |
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