chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL29908 | O=C1N[C@H](C(=O)O)C[C@H](CS)N1 |
CHEMBL3310162 | CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCN(C)CCCn2c(Cc3ccc(OCC)cc3)nc3cc(C(=O)N(CC)CC)ccc32)cc1 |
CHEMBL29916 | CC(=O)Nc1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)cc1 |
CHEMBL30002 | COC(CNC(=O)N(CCCl)N=O)n1cc(F)c(=O)[nH]c1=O |
CHEMBL3314188 | N=C(N)NCCC[C@H](NC(=O)C1CC2CCCCC2N1C(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)/C=C/c1c(F)c(F)c(F)c(F)c1F)C1Cc2ccccc2C1)C1Cc2ccccc2C1)C(=O)O |
CHEMBL29069 | CCc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1 |
CHEMBL29070 | NCCO.O=C(O)c1cc(=O)c2c(o1)-c1ccccc1SC2 |
CHEMBL29159 | CSc1c(Cl)nc(N2CCN(C)CC2)nc1NC1CCCCC1 |
CHEMBL29160 | CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2C)=NN1 |
CHEMBL29161 | CC(=O)NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O |
CHEMBL30500 | O=C(NCCNCC(O)COc1cccc2c1OCCO2)c1cccs1 |
CHEMBL30501 | C[C@@H]1CCC2[C@@H](C)[C@@H](OC(CCC(=O)O)c3ccc(Cl)cc3)O[C@@H]3OC4(C)CC[C@@H]1C23OO4 |
CHEMBL30502 | CCCCCCC[N+](CC)(CC)C/C=C\Cc1ccc(Br)cc1.O=P([O-])(O)O |
CHEMBL30503 | O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1 |
CHEMBL4436467 | Clc1ccc(-c2nnn(CCCN3CCCC3c3ccccc3)n2)cc1 |
CHEMBL30588 | NCCCNc1nc(-c2cccs2)cc2ncccc12 |
CHEMBL30509 | CCOC(=O)c1ccc(NCCCCCCCCCCCCCCCCBr)cc1 |
CHEMBL30593 | CCOC(=O)c1sc2c(=O)n(Cc3ccccc3)nc(-c3ccccc3)c2c1C |
CHEMBL30594 | CC1(C)N=C(N)N=C(N)N1c1ccc(CSc2ccccc2)c(Cl)c1 |
CHEMBL30595 | O=C(O)c1ccc(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 |
CHEMBL30596 | COc1ccc(OC)c2c1CCC(N)C2 |
CHEMBL30512 | CCOC(=O)CCNc1ccc(C(=O)OCC)cc1 |
CHEMBL4436471 | CC1=C(/C=C/C(C)=C/C=C/CN)C(C)(C)CCC1 |
CHEMBL30514 | CN(C)c1ccc(-c2cc3ncccc3c(OCCCO)n2)cc1 |
CHEMBL30515 | CCOC(=O)CCCCCNc1ccc(C(=O)OCC)cc1 |
CHEMBL30516 | COc1ccc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)cc1 |
CHEMBL30599 | CC(C)C(=NOCCC(=O)O)C(C)C |
CHEMBL30419 | CCCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 |
CHEMBL30420 | C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CNC(c1ccccc1)c1ccccc1 |
CHEMBL30421 | O/N=C/c1ccc(NCc2ccc(F)cc2)cn1 |
CHEMBL30422 | O=C(O)C[C@@H](Cc1ccccc1)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 |
CHEMBL30423 | CCOC(=O)c1ccc(NC(=O)CCCCCCCCCCCCC[Si](C)(C)C)cc1 |
CHEMBL30517 | CCOC(=O)c1ccc(NCCCCCCCCCCCCCC[Si](C)(C)C)cc1 |
CHEMBL30333 | O=C(Cc1ccccc1)NCCNCC(O)COc1cccc2c1OCCO2 |
CHEMBL30334 | C=C(CC[C@]12O[C@H](CN=C(N)N)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 |
CHEMBL30335 | O=C(O)CC[C@@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)NCc1ccccc1 |
CHEMBL30336 | COc1cc(CC(C)N)cc(OC)c1OC |
CHEMBL30339 | O=C(O)CCCCCCCCCCCCCCCNc1ccc(C(=O)O)cc1 |
CHEMBL3309617 | Clc1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1 |
CHEMBL4436495 | CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](... |
CHEMBL4436532 | CC(=O)O[C@@H]1C=COC=C(CO)C1=O |
CHEMBL4436533 | O=C1CCC(N2Cc3c(CCCOCCOCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1 |
CHEMBL4436534 | CCS[C@@H]1C[C@@H](c2ccc(OC)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)O |
CHEMBL4436535 | CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 |
CHEMBL30254 | CCOCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 |
CHEMBL30255 | C=C(c1cc(Cl)ccc1OC(C)c1ccc(Cl)cc1)n1ccnc1 |
CHEMBL30340 | CCCCCCCCCCCCCCCCNc1ccc(C(N)=O)cc1 |
CHEMBL30341 | C/C(=N\N=C(/S)Nc1ccc(C)cc1N)c1ccccn1 |
CHEMBL30342 | CCCCCCNC(=O)c1cccc(NC=O)c1O |
CHEMBL30259 | CCCC1C(=O)N(C)C2N(C)C=NN2C1=O |
CHEMBL30260 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4C)C3)[C@H](C)[C@H]12 |
CHEMBL30262 | O=C(O)CC[C@@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1ccc2ccccc2c1 |
CHEMBL30348 | COc1ccc2nc(O)ncc2c1OC |
CHEMBL3309683 | O=[N+]([O-])c1ccccc1C1CC(c2ccccc2)=NN1C(=S)Nc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1 |
CHEMBL30064 | CCCCc1cccc(C(C)CC)c1O |
CHEMBL30160 | Brc1ccccc1Nc1nc2ccccc2n2cnc(-c3ccccc3)c12 |
CHEMBL30161 | O=C(O)[C@H]1C[C@H](CP(=O)(O)O)CCN1 |
CHEMBL30162 | COc1cc2c(C)nc(O)c(C)c2cc1OC |
CHEMBL30164 | CN(C)c1ccc2c(Cl)cc(Cl)nc2c1 |
CHEMBL30165 | O=C(O)Cc1ccccc1Oc1c(Cl)cccc1Cl |
CHEMBL30166 | C=C(c1cc(Cl)ccc1OCc1ccc(C)cc1)n1ccnc1 |
CHEMBL29974 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O |
CHEMBL29975 | CC([C@H]1CCN[C@H](C(=O)O)C1)P(=O)(O)O |
CHEMBL30065 | C=C(c1cc(Cl)ccc1OCC(C)C)n1ccnc1 |
CHEMBL30066 | CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O |
CHEMBL30067 | N#Cc1cccc(N2CCCC(=O)N2)c1 |
CHEMBL30068 | O=C(Cc1ccc(-c2ccccc2)cc1)NO |
CHEMBL29979 | O=C(Nc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)c1ccc([N+](=O)[O-])cc1 |
CHEMBL29980 | CN(Cc1ccc(C#N)cc1)[C@H](Cc1cncn1C)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1 |
CHEMBL30073 | CCOC(=O)c1cccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)c1 |
CHEMBL30074 | CCOc1c(C(=O)Nc2nn[nH]n2)[nH]c2ccc(OC)cc12 |
CHEMBL29982 | CCCCN(CCC1CCCCC1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1 |
CHEMBL29983 | CC/C(=C(/c1ccccc1)c1cccc(OC(C)=O)c1)c1ccc(OC(C)=O)c(OC(C)=O)c1 |
CHEMBL29984 | CC(/C=N/N=C(\S)N(C)C)=N\N=C(/S)N(C)C |
CHEMBL30078 | CCNc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 |
CHEMBL30079 | O=C1CCC(c2ccccc2)NN1 |
CHEMBL29985 | CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CN)C3)nc21 |
CHEMBL29986 | CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc(NC(C)=O)cc1 |
CHEMBL29987 | O=C(COc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)COc1ccc(C(=O)O)cc1 |
CHEMBL29989 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21 |
CHEMBL29904 | OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cncnc1 |
CHEMBL29991 | CCCc1cccc(C(C)C)c1O |
CHEMBL29992 | Cc1cc2c(cc1Cl)N(C(=O)CN(C)C)c1ccccc1N(C)S2(=O)=O |
CHEMBL29993 | O=C(N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)Oc1ccccc1 |
CHEMBL29909 | CO[C@H]1[C@@H]2S[C@@H]2[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C |
CHEMBL29910 | NCCCOCCCN |
CHEMBL29997 | Clc1ccc(C(Cc2ccccc2)(c2ccc(Cl)cc2)c2cncnc2)cc1 |
CHEMBL29998 | O=C(c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 |
CHEMBL29999 | Cc1ccc(OCC(O)C(C)NC(C)C)cc1 |
CHEMBL29816 | CC[n+]1ccn(COC(C)C(C)[N+](=O)[O-])c1/C=N/O.[Cl-] |
CHEMBL29817 | Cc1cc(-c2noc(C3CC3)n2)cc(C)c1OCCCc1cc(OCCO)no1 |
CHEMBL29818 | CC(CCN)NCCCCCCCCNC(C)CCN |
CHEMBL29819 | OC(c1ccccc1)(c1ccc(F)cc1)c1cncnc1 |
CHEMBL29820 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)Nc3cccc4ccccc34)N2C1=O |
CHEMBL29911 | COc1cccc(C(NCc2cccc(C(F)(F)F)c2)C(=O)NO)c1 |
CHEMBL29162 | O=C(O)CC(NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)s1)c1cccnc1 |
CHEMBL29163 | CC1(C)CC[C@H](C2=CC(=O)c3c(O)ccc(O)c3C2=O)O1 |
CHEMBL29164 | CCCCCCCCCCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1 |
CHEMBL29247 | CCCCCCCCCCOc1ccc(OCC(=O)COc2cccc(CC(=O)O)c2)cc1 |
CHEMBL29248 | C=C(c1ccccc1OCCC(C)C)n1ccnc1 |
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