chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL15660 | COc1ccc(CCNC(=O)C2=CC(C)(C)NC2(C)C)cc1OC |
CHEMBL15661 | CN(C)CCCNCc1cccc2c1Oc1c(CNCCCN(C)C)cccc1C2(C)C |
CHEMBL3310669 | C#Cc1ccc(NC(=O)CCc2c(Cl)c(O)cc(O)c2C(=O)OC)cc1 |
CHEMBL15982 | CN(CCOC(c1ccccc1)c1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 |
CHEMBL15983 | CC(NC(=O)C(=O)N/N=C1\C[C@@H](c2ccccc2F)Nc2cc3c(cc21)OCO3)c1ccccc1 |
CHEMBL15985 | Oc1[nH]c(Nc2ccc3c(c2)CCC3)nc2ncnc1-2 |
CHEMBL15986 | Cn1c(=O)sc2cc(CCCCN3CCC(c4ccccc4)CC3)ccc21 |
CHEMBL15907 | C[C@H](COC(=O)N1c2ccccc2[C@@]23O[C@]24CCC[C@@H]3C#C/C=C\C#C[C@H]14)S(=O)(=O)c1ccccc1 |
CHEMBL15908 | O=C(CCCC1CCCCC1)NC1CCOC1=O |
CHEMBL15909 | CN1CCC2(CC1)COc1ccc(NC(=O)NCCN3CCC(c4c[nH]c5cc(F)ccc45)CC3)cc12 |
CHEMBL15913 | Nc1cc[nH]c(=O)n1 |
CHEMBL15914 | CCN(CC)C(=O)c1c(C)nc2ccccc2c1-c1ccccc1 |
CHEMBL3310363 | O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Br)cc2)cs1 |
CHEMBL15935 | CCCC1=C(C(=O)OCc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)C(c2cccc(C)c2)NC(=O)N1 |
CHEMBL15936 | c1cc2nsnc2c2c1CCNC2 |
CHEMBL15937 | CN(C)Cc1ccc2c(c1)NC(=O)N(C)S2(=O)=O |
CHEMBL16025 | O=c1oc(C(F)(F)F)ccc1Cc1ccccc1 |
CHEMBL16026 | CCc1cc(Nc2nc(O)c3[nH]cnc3n2)ccc1C |
CHEMBL15663 | Fc1ccc2[nH]cc(CCCCN3CCNCC3)c2c1 |
CHEMBL15664 | Cc1nn(-c2ccccc2)c2nc3nc4c(c(N)c3cc12)CCCC4 |
CHEMBL15411 | Cc1cc(C)c2c(n1)N(C1CC1)c1ncccc1C(=O)N2 |
CHEMBL15412 | C=CCOc1ccc(CNCCCNC(=O)C2=CC(C)(C)NC2(C)C)cc1 |
CHEMBL15689 | CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1 |
CHEMBL15691 | Cc1cc2c(o1)c(C)cc1c(CO)cc(=O)n(C)c12 |
CHEMBL15692 | Cc1cc2c(s1)CN(C)CC2c1ccc(C(F)(F)F)cc1 |
CHEMBL15694 | Cc1cccc(C)c1NC(=O)CNC(=O)C1=CC(C)(C)NC1(C)C |
CHEMBL3310673 | COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1ccncc1 |
CHEMBL16000 | COc1ccccc1-c1csc(NC(=O)C(=O)O)n1 |
CHEMBL16001 | Cc1c(F)c(N2CCNCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 |
CHEMBL16003 | CCCc1cc2c(s1)CN(C)CC2c1ccc(F)cc1 |
CHEMBL16004 | CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(N=[N+]=[N-])cc2)c1 |
CHEMBL3310364 | O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Br)cc2)cs1 |
CHEMBL16027 | CN1C(=O)CCC2(C)c3ccc(F)cc3CCC12 |
CHEMBL16028 | CC1=CC(=O)C(=O)C=C1C |
CHEMBL16030 | Cc1c(F)c(N2CCNC(C)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 |
CHEMBL15740 | CCNCC1CCN(c2c(F)c(O)c3c(=O)c(C(=O)O)cn(CC)c3c2F)C1 |
CHEMBL15413 | CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21 |
CHEMBL15414 | CC(=O)c1ccc(N/N=C2\CCC(C)n3c2ncc(C(=O)O)c3=O)cc1 |
CHEMBL15415 | C/N=C(\NC#N)NCCSCn1nc(N(C)C)ccc1=O |
CHEMBL15492 | CCCCCCCCCCS(=O)(=O)NC(CCCCCC)COS(=O)(=O)CCCOCc1ccccc1 |
CHEMBL558 | Cc1cccc(C)c1OCC(C)N |
CHEMBL3310670 | COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1ccc(C(C)C)cc1 |
CHEMBL15785 | CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@H](C(=O)O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)CN(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C |
CHEMBL15786 | C=CC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1 |
CHEMBL4543438 | CCCOc1nsnc1N1CCOCC1 |
CHEMBL15787 | NC1CCN(c2cc3c(c(O)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 |
CHEMBL15788 | CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1C |
CHEMBL15789 | C=CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(C)C)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1 |
CHEMBL15791 | CONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 |
CHEMBL15714 | O=C1c2nc(-c3ccccc3)c3ccccc3c2C=CCN1Cc1ccccc1 |
CHEMBL15715 | Cc1cccc(C)c1NC(=O)C1=CC(C)(C)NC1(C)C |
CHEMBL15717 | O=C1c2c(nc3ccccc3c2-c2ccccc2)CN1Cc1ccc(Cl)cc1 |
CHEMBL15719 | c1ccnnc1 |
CHEMBL15741 | CCN(Cc1ccccc1)Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)N(C)c1ccccc1 |
CHEMBL15742 | C=CCOc1ccccc1CNCCCNC(=O)C1CC(C)(C)NC1(C)C |
CHEMBL15743 | CCc1nc2ccccc2c(=O)n1CCCNC(=O)C1=CC(C)(C)NC1(C)C |
CHEMBL15832 | O=C(NN1CC2CCCC2C1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1 |
CHEMBL15493 | C=C(c1ccccc1OCC(O)CN1CCCC1)n1ccnc1 |
CHEMBL15494 | C=CCOc1ccccc1-c1ncc(-c2nn[nH]n2)c(O)n1 |
CHEMBL15495 | CCCCCCCC/C=C\CCCCCCCC(=O)N(CC)CC |
CHEMBL15581 | C[C@H]1CC2C3CC[C@](O)(C(=O)CN4CCN(c5ccccn5)CC4)[C@@]3(C)C[C@H](O)C2[C@@]2(C)C=CC(=O)C=C12 |
CHEMBL559 | N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O |
CHEMBL15886 | CC[N+](C)(CC)CC(=O)CCN1C(=O)CCC1=O.[I-] |
CHEMBL15887 | CCCN(CCC)C1CCc2cc(O)c(O)cc2C1 |
CHEMBL15888 | Nc1ccc(Cl)cc1 |
CHEMBL15891 | Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl |
CHEMBL15811 | CCN(CC#Cc1ccccc1N=[N+]=[N-])Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 |
CHEMBL15812 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(CC)CC |
CHEMBL15813 | O=C(NN1CCC(c2ccccc2)CC1)OCCCc1c[nH]cn1 |
CHEMBL15833 | CCCOc1cc(-c2ccccc2)nc2ccccc12 |
CHEMBL15835 | CN(CCSc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 |
CHEMBL15939 | CCCCCC |
CHEMBL15583 | CCN(CC)c1ccc2[o+]c3cc(C)c(N)cc3nc2c1.[Cl-] |
CHEMBL15584 | Cc1c(C(=O)NCc2ccc(Cl)cc2)nc2ccccc2c1-c1ccccc1F |
CHEMBL15329 | Cc1[nH]cnc1CSCC/N=C(\N)CC(=O)O |
CHEMBL15330 | C=CCOc1c(CNCCCNC(=O)C2=CC(C)(C)NC2(C)C)cccc1OC |
CHEMBL3310671 | COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1ccccn1 |
CHEMBL15988 | c1ccc2c(C3CCNCC3)c[nH]c2c1 |
CHEMBL15989 | CCCN(CCC)C1Cc2cc(O)c(OC)cc2C1 |
CHEMBL4543496 | C/C(=C(\C#N)C(N)=O)c1ccc(Cl)cc1Cl |
CHEMBL4543497 | CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(Oc3ccccc3)cc2)C1 |
CHEMBL4543498 | COc1cccc(NC(=O)Cn2nc3c(=O)n(-c4ccc(Br)cc4)ccn3c2=O)c1 |
CHEMBL4543499 | O=[N+]([O-])CC(c1cccs1)c1c(-c2ccc(Cl)cc2)[nH]c2cc(Cl)ccc12 |
CHEMBL15991 | CC(=O)Nc1ccc(Cl)cc1 |
CHEMBL15992 | CN(CCOc1cccc(NS(C)(=O)=O)c1)CCc1ccc(NS(C)(=O)=O)cc1 |
CHEMBL3310300 | Cc1nc2ccccn2c1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1 |
CHEMBL15814 | CCOC(=O)C(=O)Nc1nc(-c2cccc(OC)c2)cs1 |
CHEMBL15915 | Cc1nn(-c2ccccc2)c2c(N)c3c(nc12)CCCC3 |
CHEMBL15916 | Nc1c2c(nc3nn(-c4ccccc4)cc13)CCCC2 |
CHEMBL15917 | Cc1ccc2c(c1)CCC1C2CCC(=O)N1C |
CHEMBL15919 | COc1cccc(-c2csc(NC(=O)C(=O)O)n2)c1 |
CHEMBL3310425 | C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](N(O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL16113 | CCOC(=O)C(=O)Nc1nc(-c2cc(OC)c(OC)c(OC)c2)cs1 |
CHEMBL16114 | CCCCCCCC(C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC)C(O)CS |
CHEMBL16115 | CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC |
CHEMBL16116 | COc1cccc([C@H]2CC(=O)c3cc4c(cc3N2)OCO4)c1 |
CHEMBL3309367 | NS(=O)(=O)c1ccc(-c2nonc2Oc2ccccc2)cc1 |
CHEMBL16399 | Cn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 |
CHEMBL16135 | C=CCN1CCCC1CNC(=O)c1c(OC)c(Br)cc(OC)c1OC |
CHEMBL16137 | CCOC(=O)C(=O)Nc1ccc(-c2csc(NC(=O)C(=O)OCC)n2)cc1 |
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