chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL11363 | C=CCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21 |
CHEMBL11364 | O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)c2cnccc21 |
CHEMBL1163367 | COc1ccc(C2(O)CN(CCOC(c3ccc(OC)cc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)C2)cc1 |
CHEMBL1163369 | CN(C)CCCNC(=O)c1c(Cl)cccc1Cl |
CHEMBL11378 | COC(=O)Nc1nc2cc(C(=O)Nc3ccc(S(=O)(=O)c4ccc(NC(=O)c5ccc6[nH]c(NC(=O)OC)nc6c5)cc4)cc3)ccc2[nH]1 |
CHEMBL11380 | COc1ccccc1N1CCN(CCCc2cc(Cl)ccc2OCCc2ccccc2)CC1.O=C(O)C(=O)O |
CHEMBL11381 | CCCN1CC[C@@H]2Cc3c(cccc3OC)C[C@@H]21 |
CHEMBL11382 | NS(=O)(=O)Oc1ccc2ccc(=O)oc2c1 |
CHEMBL11312 | CC(=O)C1=CCCN(NC(=O)c2ccccc2)C1 |
CHEMBL11313 | CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(C(C)O)cnc32)CC1 |
CHEMBL11314 | C=C1C(=O)c2ccccc2OC1c1ccc(C#N)cc1 |
CHEMBL11600 | CC(C)(C)OC(=O)Nc1ccc(C(=O)NCC/N=C(\NC#N)NCCCOc2cccc(CN3CCCCC3)c2)cc1 |
CHEMBL11466 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL11406 | CCOC(=O)c1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1 |
CHEMBL11340 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1S(=O)(=O)N(C)C1CCCC1 |
CHEMBL11341 | O=C1OC(O)(c2ccc(OCc3ccccc3)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2 |
CHEMBL11342 | CCn1c(=O)c2nc(-c3ccc(Br)cc3)[nH]c2n(CC)c1=O |
CHEMBL11427 | COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(N)=O)c[nH]3)cc2)cc1OC |
CHEMBL3310358 | O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 |
CHEMBL11450 | CCN(CC)CC(O)COc1ccc(NS(C)(=O)=O)cc1 |
CHEMBL11452 | O=C1c2ccccc2C(=O)N1CCc1ccccc1 |
CHEMBL11453 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCNC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL11454 | O=c1cnn(-c2ccc(S(=O)(=O)N3CCSC3)c(Cl)c2)c(=O)[nH]1 |
CHEMBL11455 | CCCCC[C@@H](O)/C(F)=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC |
CHEMBL11383 | COC(=O)Nc1cnc(-c2cccs2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O |
CHEMBL11385 | Cn1c(=O)c2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2n(C)c1=O |
CHEMBL11386 | CCCN1[C@@H](C)C[C@@H]2Cc3cccc(OC)c3C[C@@H]21 |
CHEMBL11387 | CCCN1[C@H]2Cc3c(cccc3OC)C[C@H]2C[C@H]1C |
CHEMBL11388 | CCCN1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21 |
CHEMBL11407 | O=C(O)COc1cccc2c1CCCC2CCC(=O)NN(c1ccccc1)c1cccnc1 |
CHEMBL11408 | O=C1C(Cl)=C(Nc2ccc(I)cc2)C(=O)c2cnccc21 |
CHEMBL11409 | CCCN1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC12COc1cccc(OC)c1C2 |
CHEMBL11499 | COc1ccc2c(c1)C(n1c(Br)nc3c(O)nc(N)nc31)CCC2 |
CHEMBL11428 | CC(C)C(NC(=O)Cn1c(C2CCCCC2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F |
CHEMBL11429 | CN(C)c1ccn(C)c(=O)n1 |
CHEMBL11430 | Oc1c(Cl)c(OCC(F)(F)F)nc(C(Cl)(Cl)Cl)c1Cl |
CHEMBL11431 | COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2Cl)cc1OC |
CHEMBL11522 | O=C(Nc1ccc(O)cc1)NC1CCCCC1 |
CHEMBL3310498 | Clc1cccc(OC(CC2CNC2)c2ccc(Cl)c(Cl)c2)c1 |
CHEMBL11542 | CN(CCO)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl |
CHEMBL11543 | CCCCCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL11546 | C/C=C(\NC(=O)CNC(=O)CC(C)C)C(=O)O |
CHEMBL11547 | Cc1cc(=O)oc2cc(O)c(OS(N)(=O)=O)cc12 |
CHEMBL11548 | NS(=O)(=O)Oc1ccc2c(c1)OCC=C2 |
CHEMBL11477 | Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O |
CHEMBL11478 | O=c1cnn(-c2cc(Br)c(S(=O)(=O)N3CCOCC3)c(Br)c2)c(=O)[nH]1 |
CHEMBL1163374 | COc1ccc(C2=NN(CN3CCNCC3)C(=O)CC2)cc1 |
CHEMBL11480 | O=C(O)COc1cccc2c1CCC=C2CCn1cc(C(c2ccccc2)c2ccccc2)cn1 |
CHEMBL11481 | C/C=C(\NC(=O)C1CC1(C)CC)C(=O)O |
CHEMBL11574 | C/C=C(\NC(=O)CCCCCCCCCCCCC)C(=O)O |
CHEMBL11500 | COC(=O)Nc1nc2cc(C(=O)NC3NC=CS3)ccc2[nH]1 |
CHEMBL11502 | CC1(C)Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[C@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@H]1O |
CHEMBL11592 | CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1 |
CHEMBL1163376 | NC(=O)CSc1ccncc1S(N)(=O)=O |
CHEMBL11523 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCc2cccnc2)c1 |
CHEMBL4560008 | Nc1ncn(Cc2cccc(Cl)c2)n1 |
CHEMBL4560009 | N#Cc1ccc(COc2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 |
CHEMBL11524 | CC(C)(C)CC(C)(C)NC(=O)NC1CCCCC1 |
CHEMBL11525 | NS(=O)(=O)Oc1ccc2c(c1)OC(=O)CC2 |
CHEMBL11526 | CCN(C)CCN(CCOCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F |
CHEMBL11527 | CC(C)Oc1ccc2c(C(=O)N3CCC(N4CCC(Cc5ccc(SC(C)C)cc5)CC4)CC3)cccc2c1 |
CHEMBL501 | CC(N)Cc1ccccc1.O=S(=O)(O)O |
CHEMBL11549 | O=C1CCC(=O)N1OS(=O)(=O)/C=C/c1ccccc1 |
CHEMBL11637 | CCCN(CCC)CCc1cc(Cl)cc(Cl)c1OCCc1ccccc1.O=C(O)C(=O)O |
CHEMBL11638 | O=c1cnn(-c2ccc(S(=O)(=O)N3CCCCC3)c(Cl)c2)c(=O)[nH]1 |
CHEMBL11639 | COC(=O)Nc1nc2cc(C(=O)Nc3ccccn3)ccc2[nH]1 |
CHEMBL1163380 | FC(F)(F)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1 |
CHEMBL11575 | COC(=O)c1cc2c3cc(O)ccc3nc-2c[nH]1 |
CHEMBL4560020 | N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O |
CHEMBL4560021 | C[C@H]1[C@@H]2C[C@]2(n2cc(-c3ccc(F)cc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O |
CHEMBL4560022 | O=C(c1ccc[nH]1)N1CCC(Nc2cccnc2)CC1 |
CHEMBL4560023 | CC[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1 |
CHEMBL4560024 | Cc1c(-c2nsc(=O)o2)c(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12 |
CHEMBL4560025 | Cl.Cl.OC(c1cc(-c2ccncc2)nc2ccccc12)C1CCCCN1 |
CHEMBL4560026 | Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O.Cl |
CHEMBL4560027 | Cc1ccc(S(=O)(=O)NNC(=O)COc2ccc(SC(F)(F)F)cc2)cc1 |
CHEMBL4560028 | CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C... |
CHEMBL11576 | C/C=C(\NC(=O)CCCCCCCCCCC)C(=O)O |
CHEMBL11577 | CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)CC3 |
CHEMBL11578 | CC(=O)Oc1ccc(C[C@H](NC(=O)C(CSC(C)=O)C(C)c2ccccc2)C(=O)OCc2ccccc2)cc1 |
CHEMBL11579 | Cn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)O |
CHEMBL11593 | CCN(C)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl |
CHEMBL11594 | CC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@H]1O |
CHEMBL11596 | O=C(O)CCSC1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL11316 | COCCOCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C |
CHEMBL11317 | O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)c2ncccc21 |
CHEMBL11617 | CCCN(C)S(=O)(=O)c1c(C)cc(-n2ncc(=O)[nH]c2=O)cc1C |
CHEMBL1163378 | CC(C)(C)c1cc(O)c(C2CCCCC2)cc1O |
CHEMBL11620 | CC(NC(=O)C(CS)C(C)c1ccc2c(c1)OCO2)C(=O)O |
CHEMBL11343 | O=C1C(CO)=C(Sc2ccccc2)C(=O)c2ccccc21 |
CHEMBL11640 | COc1ccc(CCN2CCN(c3ccccn3)CC2)cc1OCCc1ccccc1.O=C(O)C(=O)O |
CHEMBL11365 | C=CCN1CC[C@@H]2Cc3cccc(OC)c3C[C@@H]21 |
CHEMBL11367 | CC/C(=C(\c1ccc(OC(C)=O)cc1)c1cccc(OC(C)=O)c1)c1cccc(OC(C)=O)c1 |
CHEMBL3309308 | O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3cccnc3-c3ccc(Cl)cc3)CC2)cc1 |
CHEMBL11293 | CCCCCCNC(=O)NC |
CHEMBL1163365 | CC1=CC(=O)C(C2C=CCCC2)=CC1=O |
CHEMBL11294 | C=CCN1CC[C@@H]2Cc3c(cccc3OC)C[C@@H]21 |
CHEMBL11295 | N#CCC12NC(Cc3ccccc31)c1ccccc12 |
CHEMBL11296 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)NCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL11297 | CC(NC(=O)C(CS)C(C)c1ccc(F)cc1)C(=O)O |
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