chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL16656 | Oc1cccc(Cl)c1Cl |
CHEMBL16657 | CCCN(CCC)C1Cc2cc(O)cc(O)c2C1 |
CHEMBL16658 | CC1(C)Oc2ccc(C(F)(F)F)cc2C(NC(=O)c2ccc(F)cc2)[C@@H]1O |
CHEMBL16505 | CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@@H](O)CS)C(C)(C)C |
CHEMBL16583 | CN(C)CC(c1ccccc1)c1nnc2n1-c1ccc(S(C)(=O)=O)cc1C(c1ccccc1)=NC2 |
CHEMBL16584 | O=c1c2c(oc(O)c1C(c1ccccc1)C1CC1)CCCCCC2 |
CHEMBL16585 | CCCC(=O)NCCNCC(O)c1ccccc1 |
CHEMBL16342 | O=C(O)[C@@H]1C[C@H]2C[C@@H](c3ccsc3-c3nn[nH]n3)CC[C@H]2CN1 |
CHEMBL16064 | O=c1ccc(Cc2ccccc2)c(Cl)o1 |
CHEMBL16065 | COc1cccc([C@@H]2CC(=O)c3ccccc3N2)c1 |
CHEMBL3309431 | CC[C@H](C)[C@H](NC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O)C(=O)OC |
CHEMBL16627 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3c(Cl)cccc3Cl)c1)C1CC1)CCCCCC2 |
CHEMBL16628 | Cc1c(Sc2cccc(I)c2)n(COCCO)c(=O)[nH]c1=O |
CHEMBL16629 | COc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 |
CHEMBL16742 | N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CNC1=O |
CHEMBL16743 | CN(C=O)[C@H]1CCC2C3CC[C@H]4NC(=O)CC[C@]4(C)C3CC[C@@]21C |
CHEMBL16744 | Cc1ccc(C(=O)NCCCCCCCC(=O)O)c(O)c1 |
CHEMBL16745 | CCSc1ccc(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1 |
CHEMBL16747 | C[C@H](Nc1nc(C(F)(F)F)nc2ccccc12)c1ccccc1 |
CHEMBL1784105 | Cc1cc(O)nc2oc(C(=O)c3ccc(F)cc3)c(N)c12 |
CHEMBL16681 | NC1=NC(=O)C2N=C(Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)COC2N1 |
CHEMBL16682 | O=C(NC(=O)c1ccccc1)OCCCc1c[nH]cn1 |
CHEMBL16767 | N#Cc1ccc(OCC(=O)NCCNCC(O)c2ccccc2)cc1 |
CHEMBL16769 | NCCO.O=C(O)C(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1 |
CHEMBL16770 | COc1cc(OC)cc(-c2csc(NC(=O)C(=O)O)n2)c1 |
CHEMBL16067 | CC1(c2ccc(Cl)cc2)OC(C(=O)O)=CC1=O |
CHEMBL16068 | Brc1ccccc1 |
CHEMBL16069 | O=c1c2c(oc(O)c1C(c1cccc(N(CCc3ccccc3)S(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2 |
CHEMBL16162 | CC1=C(C(=O)OCc2ccccc2)C(c2cccc(C)c2)NC(=O)N1 |
CHEMBL16163 | C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O |
CHEMBL16164 | Cc1cnc2cncnc2n1 |
CHEMBL3309472 | Nc1nccc(Oc2ccc(-n3ccc(C(=O)NCc4ccc(F)cc4)cc3=O)cc2F)c1Cl |
CHEMBL4543458 | CSc1sc(-c2ccon2)c(-c2cccs2)c1C#N |
CHEMBL4543459 | O=C(CN1CC=C(c2ccccc2)CC1)Nc1ccnn1C1CCCC1 |
CHEMBL4543460 | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OCCC3c3ccc(B(O)O)cc3)c(C3CC3)cc12 |
CHEMBL4543461 | Cc1ccc(CNC(=O)[C@@H](Cc2ccc(O)c(O)c2)OC(=O)/C=C/c2ccc(O)c(O)c2)cc1 |
CHEMBL4543462 | OC(C#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
CHEMBL16726 | O=C(O)CCCCCCCNC(=O)c1ccc(I)cc1 |
CHEMBL16727 | Cc1c(N2CC[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 |
CHEMBL16728 | CC(=O)NCC1CN(c2ccc(C(C)=O)c(N)c2)C(=O)O1 |
CHEMBL16729 | CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O |
CHEMBL16730 | O=c1cc(-c2ccc(Cl)c(Cl)c2)oc2ccccc12 |
CHEMBL16474 | CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CCCC)C(=O)NC(=O)C(CC(C)C)NCC |
CHEMBL16475 | CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O |
CHEMBL16476 | CC(C)NCC(O)c1ccc2ccccc2c1 |
CHEMBL16477 | N#CCCn1nc(-c2ccc(OCc3cccc(Cl)c3)cc2)oc1=O |
CHEMBL16478 | COc1ccc2c(=O)cc(-c3ccc(Cl)c(Cl)c3)oc2c1 |
CHEMBL16479 | O=C(O)CCCCCCCNC(=O)c1cccs1 |
CHEMBL16560 | CC(=O)Nc1ccc(-c2csc(NC(=O)C(N)=O)n2)cc1 |
CHEMBL16771 | COc1cccc(COc2ccc(-c3nn(CCC#N)c(=O)o3)cc2)c1 |
CHEMBL16772 | CN1CCN(C2=Nc3ccccc3CC=C2c2cccnc2)CC1 |
CHEMBL16499 | O=C(NCCNCC(O)c1ccccc1)C1CCCC1 |
CHEMBL16500 | O=c1cc(-c2ccc(Cl)c(Cl)c2)oc2cc(O)ccc12 |
CHEMBL16501 | O=c1[nH]c2ccccc2c(=O)n1OS(=O)(=O)c1ccccc1 |
CHEMBL16502 | CC(C)(C)O |
CHEMBL16503 | O=C(O)CCCCCCCNC(=O)c1ccccc1O |
CHEMBL16165 | CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1 |
CHEMBL16166 | C[C@H](CS)C(=O)N1C[C@@H](Sc2ccc(F)cc2)C[C@H]1C(=O)O |
CHEMBL16252 | CCc1cc(OC)c(OC)c(C(=O)NCC2CCCN2CC)c1OC |
CHEMBL3309432 | COC(=O)[C@@H](NC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O)C(C)C |
CHEMBL4543534 | CCON=C1CCC(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)[C@H](C)C2)CC1 |
CHEMBL4543535 | CCCCCc1ccc(C(=O)N(Cc2ccc(Nc3cc(C)nc4ccccc34)cc2)C2CCN(CCC(C)C)CC2)cc1 |
CHEMBL4543536 | COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4C)ccc3s1)CCNC2 |
CHEMBL4543537 | Cc1c(C(=O)N2CC3CN(C)CC3C2)cnn1-c1nn2cccc2c(=O)[nH]1 |
CHEMBL4543538 | O=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F |
CHEMBL16731 | O=C(O)CCCCCCCNC(=O)c1ccccc1Cl |
CHEMBL16453 | Cc1cc(C(=O)Nc2ccc3c(C(=O)c4ccccc4)c(O)n(O)c3c2)no1 |
CHEMBL16455 | C#Cc1ccc(N2C[C@H](CNC(C)=O)OC2=O)c(F)c1 |
CHEMBL16456 | CN1C(=O)CCC2=C1CCc1cc(Cl)ccc12 |
CHEMBL16561 | CCOc1ccc(-c2csc(NC(=O)C(=O)O)n2)cc1.NCCO |
CHEMBL16562 | CCOC(=O)C(=O)Nc1nc(-c2ccc(OCC)cc2)cs1 |
CHEMBL16563 | CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)cc2F)C(=O)O1 |
CHEMBL16564 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)C3CCCCC3)c1)C1CC1)CCCCCC2 |
CHEMBL16659 | CC(C)(C)c1cc(-c2nnc(S)s2)cc(C(C)(C)C)c1O |
CHEMBL16582 | CCCCCCCCCCCOC(=O)c1cccc(O)c1 |
CHEMBL16678 | N#C/N=C1\N(CCCCCCOc2ccc(Cl)cc2)C(=O)C(c2ccccc2)N1c1ccncc1 |
CHEMBL16679 | N=C(N)NCCC[C@@H]1NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)C1=O |
CHEMBL16254 | O=C(Nc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 |
CHEMBL16255 | C=CCNC(=O)N[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 |
CHEMBL16343 | CCOC(=O)C(=O)Nc1nc(-c2ccc3c(c2)Sc2ccccc2S3)cs1 |
CHEMBL16344 | CCCCCCCC/C=C\CCCCCCCC(=O)NCCC |
CHEMBL3309469 | Nc1nccc(Oc2ccc(-n3cccc(C(=O)Nc4ccc(F)cc4)c3=O)cc2F)c1Cl |
CHEMBL16457 | O=CN(O)C(Cc1ccccc1)C(=O)NCC(=O)O |
CHEMBL16541 | N#CCCN1N=C(c2ccc(OCc3ccccc3)cc2)OCC1=S |
CHEMBL16542 | CC(C)(CNC(=O)Cc1ccccc1)NCC(O)c1ccccc1 |
CHEMBL16543 | COc1cccc2oc(-c3ccc(Cl)c(Cl)c3)cc(=O)c12 |
CHEMBL1163491 | N=C(N)NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Cn3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O |
CHEMBL16544 | NC(=O)N1CCN(C2=Nc3ccc(Br)cc3CC=C2c2ccccc2)CC1 |
CHEMBL16660 | COc1ccc(COc2ccc(-c3nn(CCC#N)c(=O)o3)cc2)cc1 |
CHEMBL16663 | C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(ccc[n+]2C)c1 |
CHEMBL16664 | CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(C)cc1)C(=O)NC(=O)C(CC(C)C)NCC |
CHEMBL16406 | O=C(c1ccccc1)c1c(O)n(O)c2cc(NS(=O)(=O)c3cccs3)ccc12 |
CHEMBL16407 | O=C(NCC1CCCC1)OCCCc1c[nH]cn1 |
CHEMBL4543383 | CCc1nc(CN2CCCC2C(=O)N(C)C)cs1 |
CHEMBL4543384 | CCCCn1cc(-c2ccc(C(=O)N3CCNCC3)c(Cl)c2)n2cncc2c1=O |
CHEMBL4543385 | C[C@]12CC[C@@](c3ccc(C(F)(F)F)cc3)(O1)[C@H]1C=C[C@H](OC(=O)c3ccccc3)[C@H]12 |
CHEMBL4543386 | CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)C3CCC(F)(F)CC3)CC2)c1.O=C(O)C(F)(F)F |
CHEMBL16409 | CCCN(CCC)C1Cc2ccc(O)cc2C1 |
CHEMBL16410 | CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1 |
CHEMBL16346 | Cc1sc(NC(=O)C(=O)O)nc1-c1ccc2c(c1)OCCO2 |
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