chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL7538 | COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br |
CHEMBL7539 | COc1ccc(CCNCC(O)COC(=O)c2ccccc2F)cc1OC |
CHEMBL1163180 | CCN(CC)C(=S)SC(CC(C)=O)c1ccccc1 |
CHEMBL7540 | O=C(c1cc2ccccc2s1)c1cc2ccccc2s1 |
CHEMBL7541 | COC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1 |
CHEMBL7470 | CNC(=O)NCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O |
CHEMBL7471 | CCC(NC(=O)CCC(N)C(=O)O)C(=O)O |
CHEMBL453 | Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C |
CHEMBL7558 | O=C1NC(c2cccnc2)Nc2ccccc21 |
CHEMBL7559 | C/C=C/C(=O)Nc1ccc(Oc2cccc(OC)c2)cc1 |
CHEMBL7560 | COc1ccc2c(c1)CCC(CCN1CCC(c3ccccc3)CC1)C2=O |
CHEMBL7582 | CC(C)(C)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12 |
CHEMBL7942 | O=C(O)CC(=O)O |
CHEMBL7944 | Clc1ncnc2c1ncn2Cc1ccccc1 |
CHEMBL7945 | NC1=NC(c2ccc(F)cc2)Cc2cccc(F)c21 |
CHEMBL7946 | NC1=NC(c2ccc(F)cc2)Cc2cc(F)ccc21 |
CHEMBL7600 | COCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1 |
CHEMBL7601 | C=CCc1cc2c(c(C)c1O)CCO2 |
CHEMBL7602 | COc1ccc2cc(C(=O)c3cc4ccccc4[nH]3)[nH]c2c1 |
CHEMBL7603 | CCOC(=O)C1=C(O)C(=O)N(Cc2ccc(Br)cc2)C1 |
CHEMBL7604 | Cc1cc(SCCCC(C)(C)C(=O)O)c(C)cc1OCCCC(C)(C)C(=O)O |
CHEMBL7340 | O=C(O)C1Cc2cc3c(-c4ccc(F)cc4)noc3c(Cl)c2O1 |
CHEMBL3310916 | CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1 |
CHEMBL7624 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccc(Cl)cc2)C(=O)O)cc1 |
CHEMBL7625 | COC(=O)C(C)(C)CCCOc1ccc(C=O)c(OCCCC(C)(C)C(=O)OC)c1 |
CHEMBL7626 | CS(=O)(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1 |
CHEMBL7627 | COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CNC4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1 |
CHEMBL4553142 | CC1COCCN1C(=O)NCCC1=CCOCC1 |
CHEMBL4553143 | C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccc(O)cc4)NC(=O)[C@@]23OC(=O)O/C=C/[C@@](C)(O)C1=O |
CHEMBL3311023 | CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nncs2)cc1 |
CHEMBL7561 | O=C(O)C[C@H](NC(=O)c1ccccc1Br)C(=O)O |
CHEMBL1163182 | CNCCCO/N=C1\CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3C[C@H](COC)[C@H]2C1.O=C(O)/C=C/C(=O)O |
CHEMBL1782793 | N#Cc1ccc(N2CCC(NCCC(=O)c3csc4ccccc34)CC2)cc1 |
CHEMBL7647 | Oc1ccc2c(c1CCCSc1ccccc1)CCO2 |
CHEMBL7648 | CC1=CC(C)(C)N(C)c2ncc(/C=C/C(C)=C\C=N\N=C(/N)S)cc21 |
CHEMBL7649 | CN(CC(=O)O)C(=N)NP(=O)([O-])[O-].[Na+].[Na+] |
CHEMBL7947 | O=C1[C@@H](NS(=O)(=O)c2cc3c(Cl)nccc3s2)CCN1Cc1cc2[nH]cccc-2n1 |
CHEMBL7675 | Oc1cc2c(cc1SCc1ccccc1)OCC2 |
CHEMBL7678 | Oc1cc2c(cc1SCCc1ccccc1)OCC2 |
CHEMBL7679 | O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12 |
CHEMBL7341 | CC1(C)N=C(N)N=C(N)N1c1ccc(I)cc1 |
CHEMBL7342 | Cc1ccc2c(c1)-c1nc(-c3cccnc3)[nH]c1CCC2 |
CHEMBL7343 | C/C(=C\Cn1oc(=O)[nH]c1=O)c1ccccc1OCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C |
CHEMBL1163170 | C[C@@H]1CC[C@H](O)[C@]2(O)CC[C@H](c3cc3=O)C[C@@]12C |
CHEMBL7344 | CN(C)c1ncnc2c1ncn2Cc1cccc(N)c1 |
CHEMBL7427 | Nc1nc(N)c2cc(CNC(=O)c3ccc(Cl)c(Cl)c3)ccc2n1 |
CHEMBL7360 | C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2ccc3c(Cl)cccc3c2)c1 |
CHEMBL7361 | C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(OCC(F)(F)F)cc3)oc2C)c1 |
CHEMBL7362 | CNC(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F |
CHEMBL7363 | CCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL7365 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL7366 | COC(=O)c1ccc(C(=O)Oc2ccc3c(c2)OC(C)(C)C=C3C)cc1 |
CHEMBL3311028 | CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2N)cc1 |
CHEMBL7650 | CCCCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1 |
CHEMBL7651 | N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1 |
CHEMBL7383 | CC[C@H]1C[C@@H](CC)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21 |
CHEMBL7385 | N#Cc1ccccc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL7681 | Oc1ccc(C2CNCCO2)cc1O |
CHEMBL1163187 | CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O |
CHEMBL7771 | CCCC(=O)Nc1ccc(Sc2cccc(OC)c2)cc1 |
CHEMBL7772 | CCNC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1 |
CHEMBL7428 | Cc1c([N+](=O)[O-])oc2cc3ccccc3cc12 |
CHEMBL1163175 | C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
CHEMBL7430 | CN1CCC(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1 |
CHEMBL7431 | CCCCc1nc2cnncc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 |
CHEMBL7432 | CN(C)CC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1 |
CHEMBL3310919 | CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)OC)c2ncccc23)CC1 |
CHEMBL3310921 | NC(=O)Nc1ccc2[nH]c(=O)c(Nc3cccc(NC(=O)N4CCCC4)c3)cc2c1 |
CHEMBL4553578 | CN(C)S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1 |
CHEMBL4553579 | Cc1ccc(-c2cs/c(=N\CCN3CCOCC3)n2/N=C/c2cccs2)cc1C |
CHEMBL4553580 | COc1ccc(NC(=O)CSc2nnc3c(=O)n(-c4ccc(Br)cc4)ccn23)cc1 |
CHEMBL4553581 | CCCCCCCC(C)(O)/C=C/[C@@H](NC(=O)OCc1ccccc1)C(=O)OC |
CHEMBL4553582 | Cc1ccc2c(c1)/C(=N/NC(=O)COc1ccc3ccc(=O)oc3c1)C(=O)N2 |
CHEMBL4553583 | CCN1CCN(Cc2cccc(OC)c2OC)CC1 |
CHEMBL4553584 | Oc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)nc3c2Cc2cccc(O)c2-3)cc1 |
CHEMBL7450 | CN(C(=O)[C@H](CC#Cc1ccc(NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 |
CHEMBL7451 | O=C(CCc1ccccc1)OC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@@H]21 |
CHEMBL7452 | COc1ccc(CC2CCc3nc(N)nc(N)c3C2)cc1 |
CHEMBL7453 | CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)(C)CC3O |
CHEMBL7454 | CCCCc1nnc2c(NC3CCCC3)nc3ccccc3n12 |
CHEMBL3142656 | CC1(C)Oc2ccc(C#N)cc2C(Oc2ccc(=O)[nH]n2)C1O |
CHEMBL7386 | Cc1cc([N+](=O)[O-])ccc1C(=O)OCC(O)CNC(C)(C)C |
CHEMBL4553606 | COC(C(=O)Nc1cnccc1CO)c1ccccc1 |
CHEMBL4553607 | CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCn2cc(CCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1 |
CHEMBL4553608 | Cc1ccccc1C(=O)N1CCC(C(=O)Oc2ccc(Cl)c3ccccc23)CC1 |
CHEMBL7388 | Cc1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1 |
CHEMBL7389 | O=C(c1cc2ccccc2[nH]1)N1CCN(c2ncccc2NCC(F)(F)F)CC1 |
CHEMBL7472 | CCc1nnc2c(NC3CCCCC3)nc3ccccc3n12 |
CHEMBL7473 | OC1c2ccc(OCc3ccccc3)cc2CCC1CCN1CCC(c2ccccc2)CC1 |
CHEMBL7857 | COc1cccc(C2=NCC3(CN4CCC3CC4)O2)c1 |
CHEMBL7858 | CC1(C)CC[C@]2(C(N)=O)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 |
CHEMBL7859 | CS(=O)(=O)c1nc(-c2cc(Cl)cc(Cl)c2)c(-c2cc(Cl)cc(Cl)c2)[nH]1 |
CHEMBL3143741 | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCCCCC(NC(=O)[C@@H]1CCC... |
CHEMBL7520 | CSCC[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL7521 | NC(CCC(=O)Nc1ccccc1O)C(=O)O |
CHEMBL7522 | O[C@H]1c2ccc(OCc3ccccc3-c3ccccc3)cc2CC[C@H]1CCN1CCC(c2ccccc2)CC1 |
CHEMBL7525 | CCOC(=O)COc1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1 |
CHEMBL3310935 | Cc1cn(Cc2cn(C[C@H](O)[C@@H](O)P(=O)(O)O)nn2)c(=O)[nH]c1=O |
CHEMBL7542 | Cc1ccccc1CC1CCc2nc(N)nc(N)c2C1 |
CHEMBL7544 | O=C1NC(c2cccnc2)Nc2nccnc21 |
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