chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL8444 | Cc1c(-c2ccc(-n3ccnc3)cc2)cc(C#N)c(=O)n1C |
CHEMBL8531 | Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O.[Br-].[Br-] |
CHEMBL8533 | CCCCCC(O)c1cccc(OCc2ccncc2)c1 |
CHEMBL8534 | C=C=CCN1CCc2ccccc2C1 |
CHEMBL3309355 | NS(=O)(=O)c1nonc1-c1ccccc1 |
CHEMBL8459 | CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 |
CHEMBL8461 | C=C1CC(c2ccccc2)OC1=O |
CHEMBL8462 | CCCCCC(O)c1cccc(/C=C\c2ccccc2)c1 |
CHEMBL8463 | CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O |
CHEMBL8464 | CCCCC(C)(C)C(C)(O)c1cccc(OCc2ccccc2)c1 |
CHEMBL9112 | O=C(c1cccc(C(F)(F)F)c1)c1ccc2n1CCC2C(=O)O |
CHEMBL488 | CCC1(c2ccc(N)cc2)CCC(=O)NC1=O |
CHEMBL9113 | Cc1ccccc1 |
CHEMBL9114 | CCOC(=O)C1=NO[C@]2(C(=O)CO)[C@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C |
CHEMBL9115 | O=C(c1ccc(Cl)cc1Cl)c1ccc2n1CCC2C(=O)O |
CHEMBL8833 | CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O |
CHEMBL9408 | COC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)OC)cc2)C2CCCN2C(=O)C2CCCN2)cc1.Cl |
CHEMBL9409 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |
CHEMBL9410 | CCCCCn1cnc2c(C#Cc3ncnc4c3ncn4CCCCC)ncnc21 |
CHEMBL8787 | CCC(C)(C)c1cc(/C=C/c2cccs2)cc(C(C)(C)CC)c1O |
CHEMBL8789 | CCCCn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O |
CHEMBL8790 | CCCCCC(O)c1cccc(OCc2ccc3ccccc3c2)c1 |
CHEMBL8791 | COCCOCCOCC1CCC[N+]1(C)C.[I-] |
CHEMBL9091 | COc1cc(OC)cc([C@@H]2c3cc4c(cc3N[C@@H]3COC(=O)N32)OCCO4)c1 |
CHEMBL8811 | CCCCCCCCCC(=O)CC(=O)NC1CCSC1=O |
CHEMBL8812 | Cc1cn(CCCNC(=O)c2cc3cc(Cl)ccc3[nH]2)cn1 |
CHEMBL8813 | CC(C)(C)c1cc(/C=C/c2ccc(F)cc2)cc(C(C)(C)C)c1O |
CHEMBL8834 | CC(C)=CC[C@@H](OC(=O)CCl)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL8836 | CCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C |
CHEMBL8837 | COc1cc([C@@H]2c3cc4c(cc3N[C@H]3COC(=O)N32)OCCO4)cc(OC)c1OC |
CHEMBL8838 | CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C |
CHEMBL8839 | N[C@@]1(C(=O)O)CS[C@H]2[C@H](C(=O)O)[C@H]21 |
CHEMBL4553130 | N#Cc1ccc(NCCNC(=O)c2ccc(Cl)s2)nc1 |
CHEMBL4553131 | COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)OC(C)(C)C)C4)nc3n2)cc1Br |
CHEMBL4553132 | COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1cc(C)no1 |
CHEMBL4553133 | CCc1nc(-c2cnc(OC)cn2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1 |
CHEMBL4553134 | O=c1n(Cc2ccc(Cl)cc2)nc2ccc(-c3ccccc3)nn12 |
CHEMBL8932 | Cc1nn(-c2ccccc2)c(-c2ccccc2)c1C |
CHEMBL8933 | CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(-c2ccc(F)cc2)cc1)C[C@H](CCCCN1Cc2ccccc2C1=O)C(=O)O)C(=O)Nc1ccccc1 |
CHEMBL9140 | CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCF |
CHEMBL9142 | O=C(c1ccc2n1CCC2C(=O)O)C1CCC1 |
CHEMBL9143 | C#CCN(C)/N=N/c1ccc(C(=O)O)cc1 |
CHEMBL8884 | CCCCCC1CC1CC1CC1CC1CC1CC1CC1CCCC(=O)O |
CHEMBL8885 | O=C(NCCCCn1cncn1)c1ccco1 |
CHEMBL1163250 | O=C(NCc1ccccc1Cl)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 |
CHEMBL8886 | Cn1nnnc1C(/C=C/C(O)CC(O)CC(=O)[O-])=C/c1ccc(F)cc1.[Na+] |
CHEMBL8814 | CCCCCCCC/C=C\CCCCCCCCOC(=O)N(CCCCCCCCCCCC)CC(F)(F)F |
CHEMBL8815 | CN1CC=C(c2c(O)cc(O)c3c(=O)cc(C4CCCCC4)oc23)CC1 |
CHEMBL8911 | CCCS(=O)(=O)CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL8912 | O=C(NCCCCn1ccnc1)c1cc2cc(Cl)ccc2[nH]1 |
CHEMBL8934 | CCOC(=O)Nc1cc2c(c(N)n1)N=C(CN(C)c1ccc(Cl)cc1)CN2 |
CHEMBL8935 | FC(F)(F)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL8937 | CC(C)=CC[C@@H](OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL9117 | CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C |
CHEMBL9026 | CC(C)Oc1cccc(-n2c(CCc3c[nH]c4cc(Br)ccc34)nc3ccccc3c2=O)c1 |
CHEMBL9230 | CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)c1 |
CHEMBL9232 | C[S+]([O-])c1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1 |
CHEMBL9233 | Cc1cc(C2CCCCC2)nc2ccccc12 |
CHEMBL9234 | COc1ccc(COC2c3c(ncn3Cc3ccc(OC)cc3)N=CN(C)N2C)cc1 |
CHEMBL8888 | CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)OC)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O |
CHEMBL8978 | CCCc1cc(C(=O)O)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2 |
CHEMBL8979 | COc1cc(C)nc(N2C(=O)Cc3ccccc3C2=O)n1 |
CHEMBL8980 | CNC(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 |
CHEMBL8913 | CCCCCC(O)c1cccc(OCc2cccnc2)c1 |
CHEMBL8914 | CCCC[C@@H](C[C@@H](CCc1ccc(-c2cccc3ccccc23)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O |
CHEMBL8915 | Cc1cn(CCCNC(=O)c2ccc(Cl)nc2)cn1 |
CHEMBL58 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 |
CHEMBL9002 | Cc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1 |
CHEMBL9027 | Cc1nn(-c2ccccc2)c(-c2ccccc2)c1CC(=O)O |
CHEMBL9028 | CCCC[C@@H](C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)(C)C)C(=O)O |
CHEMBL9029 | CC(=O)OC[C@]1(C)CCC[C@@]2(C)C1[C@H](O)CC1C[C@H](OC(C)=O)[C@@]3(C)CC[C@]12C3 |
CHEMBL9116 | CNC(=O)ON(C(C)=O)C(=O)NC |
CHEMBL9118 | CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CC)CC)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C |
CHEMBL9323 | O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O |
CHEMBL9324 | CC[N+](CC)(CC)CC |
CHEMBL8981 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL9070 | COC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)O |
CHEMBL9071 | CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2ccccc2C1=O.[Br-].[Br-] |
CHEMBL9072 | CCCCCCC(C/C=C\CCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)OC(=O)N(CCCl)CCCl |
CHEMBL9073 | O=C(NCCCn1ccnc1)c1cccnc1 |
CHEMBL9074 | CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(OC)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O |
CHEMBL9004 | CCCCCC(O)c1cccc(COc2ccccc2)c1 |
CHEMBL9005 | O=C(NCCn1ccnc1)c1ccco1 |
CHEMBL9093 | CCCCCCCC/C=C\CCCCCCCCOC(=O)N(CCCCCCCCCCCC)CC(F)F |
CHEMBL9095 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL9119 | COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)CC(C)C)cc1 |
CHEMBL9120 | O=C(c1ccccc1I)c1ccc2n1CCC2C(=O)O |
CHEMBL9121 | N=C(NCCO)c1ccc(N2CCCN(c3ccc(/C(N)=N/CCO)cc3)CC2)cc1 |
CHEMBL9123 | O=C1CCN(N2C(=O)c3ccccc3C2=O)C(=O)N1 |
CHEMBL8840 | Cc1ccc(C(=O)NC(C)C(=O)O)cc1 |
CHEMBL9328 | CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCF |
CHEMBL9329 | c1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1 |
CHEMBL9330 | COc1ccc(CCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1 |
CHEMBL9331 | CO[C@H]1[C@@H](O)[C@@H](O)[C@H](OC)[C@H]1N |
CHEMBL9332 | O=C(Nc1ccc(C[C@H](/N=c2\c(O)c(O)\c2=N/C2CC2)C(=O)O)cc1)c1c(Cl)cncc1Cl |
CHEMBL9076 | COCCOCCOCC[N+]1(C)CCCC1.[I-] |
CHEMBL8793 | O=C(NCCCn1cnc(-c2ccccc2)c1)c1ccc(Cl)s1 |
CHEMBL8794 | CC(C)=CC[C@@H](OC(=O)C(Cl)(Cl)Cl)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL8795 | Cc1cn(CCCNC(=O)c2ccc(Cl)s2)cn1 |
CHEMBL8796 | N#CN1CC(CNC(=O)C2CCCCC2)C1 |
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