chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4553571 | Cc1c(C(=O)N2CC3CC(C)(O)CC3C2)cnn1-c1nn2cccc2c(=O)[nH]1 |
CHEMBL4553572 | Cc1onc(-c2ccccc2)c1C(=O)ON=C1C2CC3CC(C2)CC1C3 |
CHEMBL4553573 | Cc1cccc(Nc2nc(NC3CCCCC3N)ccc2C(N)=O)c1 |
CHEMBL9304 | COc1ccc2c(c1)C1(C)N[C@@H]2CC2CCCCC21 |
CHEMBL9387 | Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1 |
CHEMBL1163268 | C[C@]1(O)C[C@]23CC[C@@H]4[C@@](C)([C@H]2C=C[C@@H]1C3)[C@H](O)CC[C@@]4(C)C(=O)O |
CHEMBL9523 | CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL9582 | CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCCC2)C1CCCC1 |
CHEMBL4553574 | CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCN1CCC(O)CC1)C2 |
CHEMBL4553575 | Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)cnn1-c1nn2cccc2c(=O)[nH]1 |
CHEMBL4553576 | COc1ccc(C2c3ccsc3CCN2C(=O)Cc2cc(C)cc(C)c2)cc1 |
CHEMBL4553577 | CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC... |
CHEMBL9583 | c1cc(SC2CCCCC2)ccc1NC1=NCCN1 |
CHEMBL9584 | CCCOc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9585 | COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1C |
CHEMBL9261 | O=C(c1ccc2c(c1)OCO2)c1ccc2n1CCC2C(=O)O |
CHEMBL9342 | C=CCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL9343 | COc1cc(-c2csc(-n3ncc(C(=O)NCCCO)c3C)n2)cc(OC)c1OC |
CHEMBL9344 | OCC1OC(n2cnc3c(O)ncnc32)CC(O)C1O |
CHEMBL9363 | O=P(O)(O)C(F)(F)c1ccc(CC(c2ccccc2)n2nnc3ccccc32)cc1 |
CHEMBL9365 | C/C=C1\O[C@@H]2CC(=O)N2[C@H]1C(=O)[O-].[Na+] |
CHEMBL9367 | COc1ccc(Sc2ccc(CN3CCCC3)cc2)cc1 |
CHEMBL9368 | CC(C)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9388 | CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc3ccccc23)c1 |
CHEMBL9389 | CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1C/C=C/I |
CHEMBL1163295 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1... |
CHEMBL9476 | CCC(C)/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O |
CHEMBL1163271 | O=C1S/C(=C\c2ccc3ccccc3c2)C(=O)N1CC(=O)C(F)(F)F |
CHEMBL9533 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCN(C)O |
CHEMBL9592 | Cc1cn(C2CC(O)C(CNC(=O)c3cccc(S(=O)(=O)F)c3)O2)c(=O)[nH]c1=O |
CHEMBL9593 | CCCCCCN(C)/N=N/c1ccc(C(=O)O)cc1 |
CHEMBL9594 | CCCCCc1cc(C)c2cccc(CCCCC)c2n1 |
CHEMBL9595 | Cc1cccc2cc3c(=O)n(CCN(C)C)cc(C(=O)NCCN(C)C)c3nc12 |
CHEMBL9345 | FC(F)(F)COc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9347 | O=C1c2ccccc2CCCN1CCN1CCC(n2nnc3cc(F)ccc32)CC1 |
CHEMBL9429 | Fc1ccccc1N1CCNCC1 |
CHEMBL9430 | COc1cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c(C)c1OC |
CHEMBL9432 | CN(C)Cc1ccc(CSCCNc2n[s+]([O-])nc2N)[nH]1 |
CHEMBL9455 | COc1ccc(CCCN2CCC(COC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cc1 |
CHEMBL9456 | O=C(O)c1cccc(N/C(S)=N/c2ccccc2)c1 |
CHEMBL9457 | Nc1ccccc1/N=C(/S)Nc1ccccc1 |
CHEMBL9477 | CC12N[C@H](CC3CCCCC31)C1CCCCC12 |
CHEMBL9478 | CC12CCC3C(C(Cc4ccc(N)cc4)=CC4=CC(=O)CCC43C)C1CCC2=O |
CHEMBL9479 | c1cc(C2=NCCN2)ccc1CC1CCN(c2ccc(C3=NCCN3)cc2)CC1 |
CHEMBL9214 | CSc1ccc(C(=O)c2ccc3n2CCCCC3C(=O)O)cc1 |
CHEMBL9587 | CCN(CC)c1c(N[C@@H](Cc2ccc(-c3ccccc3OC)cc2)C(=O)O)c(=O)c1=O |
CHEMBL9588 | COc1ccc(-n2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3cc(OC)ccc32)cc1 |
CHEMBL9589 | CCN(c1nc(C)cc(-c2ccccc2[N+](C)(C)C)n1)c1ccc(C(C)C)cc1Br |
CHEMBL4553657 | CC(c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccncc3)nc21 |
CHEMBL4553658 | Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n(C)c2n1 |
CHEMBL3309457 | O=C1CSC(c2ccc(Cl)cc2Cl)N1c1ccc(Cl)cc1O |
CHEMBL9433 | CS(=O)(=O)Nc1ccc(OP(=O)(Oc2ccc(NS(C)(=O)=O)cc2)C2CCCN2C(=O)C2CCCN2)cc1.Cl |
CHEMBL9434 | c1ccc(N2CCNCC2)cc1 |
CHEMBL9166 | COc1ccc(Sc2ccc3c(c2)CN2CCNC2=N3)cc1 |
CHEMBL9167 | O=C1C[C@@H](c2ccc(O)cc2)Oc2cc3oc4cc(O)c(O)cc4c3c(O)c21 |
CHEMBL9168 | COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C/C=C/CC(C)C)cc1 |
CHEMBL9169 | CCC1=C(c2ccc(-n3ccnc3)cc2)CNC1=O |
CHEMBL472 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 |
CHEMBL9191 | C[C@@]1(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CCC(=O)NC1=O |
CHEMBL9192 | C[C@@]1(N2C(=O)c3cccc(N)c3C2=O)CCC(=O)NC1=O |
CHEMBL9194 | CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 |
CHEMBL3301648 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N... |
CHEMBL9217 | O=c1cc(-c2ccccc2Cl)oc2c(C3CCCC[C@@H]3O)c(O)cc(O)c12 |
CHEMBL9219 | NC(=O)[C@@H](Cc1ccc2ccccc2c1)NCc1c[nH]c2ccccc12 |
CHEMBL9306 | O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[Li+] |
CHEMBL9308 | O=C(NCC=C(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1 |
CHEMBL9591 | COc1ccc(CCCN2CCC(COCc3ccc(Cl)cc3)CC2)cc1 |
CHEMBL9531 | N=C(N)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=N)N)cc3)n2)cc1 |
CHEMBL9532 | Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc3ccccc23)c1 |
CHEMBL3309459 | O=C1CSC(c2ccccc2Cl)N1c1ccc(Cl)cc1O |
CHEMBL9170 | CC1=C(c2ccc(-n3ccnc3C)cc2)CNC1=O |
CHEMBL4303151 | O=C1C(=Cc2cccnc2)C(=O)c2ccccc21 |
CHEMBL9262 | COC(=O)/C=C/C(=O)N[C@@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5 |
CHEMBL9263 | CC(=O)Nc1cccc(OP(=O)(Oc2cccc(NC(C)=O)c2)C2CCCN2C(=O)C2CCCN2)c1.Cl |
CHEMBL9266 | CCC/C=C/C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL3309543 | c1ccc2c(CN3CCc4c([nH]c5ccccc45)C3)c3ccccc3cc2c1 |
CHEMBL9195 | COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C(=O)O)c2)c1 |
CHEMBL9287 | Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2Cl)c1 |
CHEMBL9288 | Clc1ccccc1CCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1 |
CHEMBL3309312 | CN(C)CCOc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1 |
CHEMBL9309 | COc1ccc(N)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c1 |
CHEMBL9311 | COc1ccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)cc1 |
CHEMBL4553708 | OCCNc1nc(Nc2cccc(F)c2)c2cn[nH]c2n1 |
CHEMBL4553709 | Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)N3CC[C@H]4OCCC[C@@]4(Cc4ccccc4)C3)cc2c1 |
CHEMBL4553710 | O=C(Cn1nnnc1-c1ccccc1)NN1C(=O)C(Cl)C1c1ccc([N+](=O)[O-])cc1 |
CHEMBL4553711 | Cc1cc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccccn2)nc(Cl)n1 |
CHEMBL9390 | CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCc1cccc(I)c1 |
CHEMBL9391 | N=C(N)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=N)N)cc3)c2)cc1 |
CHEMBL9586 | COc1ccc2c3c1OC1[C@@H](O)[C@](C)(CCc4ccccc4)CC4C(C2)N(CC2CCC2)CCC341 |
CHEMBL9524 | CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1 |
CHEMBL9526 | COC(=O)C(Cc1ccccc1)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1 |
CHEMBL9528 | Nc1nc(N)c2ncn(C3CC(O)C(O)C(CO)O3)c2n1 |
CHEMBL1163270 | C[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CCN)[C@H](O)[C@H]2O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O |
CHEMBL479 | CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2 |
CHEMBL1163266 | N#Cc1ccc(N2C(=O)C(SCCO)=C(SCCO)C2=O)cc1 |
CHEMBL9348 | CCCC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O |
CHEMBL9349 | O=C(Nc1ccc(C[C@H](/N=c2\c(O)c(O)\c2=N/CCCC(F)(F)F)C(=O)O)cc1)c1c(Cl)cncc1Cl |
CHEMBL9289 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(F)cc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL4559935 | CC(=O)Oc1ccc(C=C2N=C(C)OC2=O)cc1 |
CHEMBL4559936 | O=C(Nc1cc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O |
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