chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4291728 | Oc1ccc(-c2n[nH]cc2-c2ccc(F)cc2)c(O)c1O |
CHEMBL4291729 | O=C(c1cc(Oc2ccc(/C=C/c3ccccn3)cc2)ccn1)N1CCCC1 |
CHEMBL4291730 | N#Cc1ccc([C@H](C(=O)NCC2CC2)N2CC3CCC(C2)N3C(=O)c2cc(F)cc(F)c2)cc1 |
CHEMBL4291810 | CCCCCCCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O |
CHEMBL4291811 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O |
CHEMBL4291812 | COc1ccc2c(c1)-c1n[nH]c(/C=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)c1C2 |
CHEMBL4291813 | Cc1cccc(C)c1NC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4291814 | CCc1cnc2c(O)c(Br)cc(Br)c2c1 |
CHEMBL4291815 | COc1cc2c(N3CCN(Cc4ccccc4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1 |
CHEMBL4291816 | COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(c1cccs1)C2 |
CHEMBL4291892 | N#C/C(=C\c1cccc2ccncc12)c1c[nH]c2ccccc12 |
CHEMBL4291893 | Cc1ccc(/C=C2\S/C(=N\N=C3/C[C@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1 |
CHEMBL4291894 | COc1ccc(C(C)=O)c(OC(=O)/C=C/c2ccc(O)cc2)c1 |
CHEMBL4291895 | C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCSc1ccc([N+](=O)[O-])cc1 |
CHEMBL4291896 | CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cccc(S(=O)(=O)F)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
CHEMBL4291897 | O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)nn2)cc1)c1ccc(F)cc1O |
CHEMBL4291898 | O=C(O)c1ccnc(-n2nc(C3(c4ccc(Cl)cc4)CC3)cc2O)c1 |
CHEMBL4291899 | C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)CC(C)C)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)[C@H]5O)[C@@](C)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O |
CHEMBL4291980 | C[C@@H]1C[C@H](N)C[C@H](c2ccc(C(F)(F)F)c3nccnc23)C1 |
CHEMBL4291981 | NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(Cl)cc12 |
CHEMBL4291982 | CN1CCc2sc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2C1 |
CHEMBL4291983 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc3c(c2)OCO3)cc1 |
CHEMBL4291984 | O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccc(F)cc1 |
CHEMBL4292069 | FC(F)c1cncc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)n1 |
CHEMBL4292070 | CCCSc1nc(N2CCN(C)CC2)c2nc(Nc3ccccc3)sc2n1 |
CHEMBL4292071 | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)CN(C)c6ccccc6)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12 |
CHEMBL4292072 | O=C(O)C1C(c2ccccc2)C(C(=O)Oc2cccc3ccccc23)C1c1ccccc1 |
CHEMBL4292148 | CNc1ncc(C(=O)NCCOc2ccccc2)c2nc(-c3ccco3)nn12 |
CHEMBL4292149 | C=CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1 |
CHEMBL4292150 | COc1cc(OC2CCC(OCc3ccccc3)CC2)cc(-c2cccc(F)c2)c1CCNC(C)=O |
CHEMBL4292151 | O/N=C(/CO/N=C(\Cc1c[nH]c2ccccc12)c1cn(-c2ccc(Cl)cc2)nn1)c1cn(-c2ccc(Cl)cc2)nn1 |
CHEMBL4292152 | CC(F)(F)c1cccc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)n1 |
CHEMBL4292153 | O=C(O)c1ccnc(-c2cn(CCc3cccc(Cl)c3)cn2)c1 |
CHEMBL4292154 | Cc1cccc2c(=O)n(-c3cccc(OCc4cn(-c5cccc(Cl)c5)nn4)c3)c(/C=C/c3ccc(C#N)cc3)nc12 |
CHEMBL4292236 | COc1cc(C2C(C#N)=C(N)Oc3cc4[nH]c(NC(=O)C5CC5)nc4cc32)cc(OC)c1OC |
CHEMBL4292237 | CC1(c2ccc3ccccc3c2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O |
CHEMBL4292238 | CCCN1C(=O)Cc2cc(C(=O)CN3CCN(c4noc5ccccc45)CC3)ccc21 |
CHEMBL4292239 | O=C(NO)c1cnc(N2CCC(n3[se]c4ccccc4c3=O)CC2)nc1 |
CHEMBL4292240 | CC(C)c1cccc(Nc2c(N)oc3cnccc23)c1 |
CHEMBL4292335 | CN1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4292336 | COCC(=O)NCC1CCc2ccc3ccc(OC)cc3c21 |
CHEMBL4292337 | CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5cn(-c6ccccc6Br)nn5)CC[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O |
CHEMBL4292338 | Cc1nc(Nc2nnc(-c3ccc(Br)cc3)s2)c(C)c(C)c1O |
CHEMBL4292339 | O=C(CCCCOc1cccc(Br)c1)NC1CCSC1=O |
CHEMBL4292422 | COc1cc(C2C(C#N)=C(N)Oc3c2cc2c(c3O)OCO2)cc(Br)c1OC |
CHEMBL4292423 | CCNC(=O)Nc1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@H](C)N[C@H](C)C5)cc4)c3)ccc12 |
CHEMBL4292424 | CCCCCCCCn1n[n+](CC)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F |
CHEMBL4292425 | CC1(C)CC(NC(=O)c2cc3ccc(Cl)cc3[nH]2)CC(C)(C)N1 |
CHEMBL4292426 | COCCOc1nc(-c2ccc(OC)cc2)n(-c2cccc(NC(=O)c3ccc(C)c(C(F)(F)F)c3)c2)n1 |
CHEMBL4292427 | O=[N+]([O-])c1ccc(COC(Cn2cncn2)c2ccc(F)cc2F)cc1 |
CHEMBL4292507 | CCCCCCCCn1c(-c2cc(-c3ccc(Cl)cc3)nc(N)n2)nc2ccccc21 |
CHEMBL4292508 | NC(=O)CSc1ccccc1NCC(=O)Nc1ccc(Cl)cc1Cl |
CHEMBL4292509 | O=C(O)CCc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)n1 |
CHEMBL4292510 | COc1ccc(-c2nc(/C=C/C(=O)c3ccc(N)cc3)cc3c2[nH]c2ccccc23)cc1OC |
CHEMBL4292584 | Fc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(CN4CCOCC4)n3c2)c1 |
CHEMBL4292585 | CC1CCCC=C1c1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F |
CHEMBL4292586 | COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccccc1O |
CHEMBL4292587 | COC(=O)CNC(=O)CCC(=O)Oc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC |
CHEMBL4292588 | CNS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2O)cc1 |
CHEMBL4292589 | CC(C)(C)CC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4292590 | O=c1cc(Sc2ccccc2-c2ccc(C(F)(F)F)cc2)[nH]c(=O)n1O |
CHEMBL4292676 | O=C(Cc1ccccc1)NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 |
CHEMBL4292677 | C[C@]12C[C@@]34CC[C@@H](O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 |
CHEMBL4292678 | O=[N+]([O-])c1cc(NC2CCN(Cc3ccc(Cl)cc3Cl)C2)ccc1CO |
CHEMBL4292679 | O=[N+]([O-])c1ccc(Sc2[nH]c3ccccc3c2CCN(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1 |
CHEMBL4292680 | COc1cc(/C=C/C(=O)N2CCC(=O)CC2)cc(OC)c1O |
CHEMBL4292681 | Nc1oc2c(-c3cccnc3)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4292682 | O=C(CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1 |
CHEMBL4292756 | C=CC(O)c1ccc(O)c(-c2cc(CCC)ccc2OS(=O)(=O)O)c1 |
CHEMBL4292757 | CCOC(=O)C1CCN(C(=O)c2cc3c(C)cc(C)cc3n2C)CC1 |
CHEMBL4292758 | O=C1OCC(c2ccc(C(F)(F)F)cc2)=C1c1c[nH]c2ccccc12 |
CHEMBL4292759 | CN(C)CCOc1cc(-c2ncc(-c3ccc(-c4cnco4)cn3)o2)nc(-c2ncc(-c3ccc(-c4cnco4)cn3)o2)c1.O=C(O)/C=C\C(=O)O |
CHEMBL4292760 | O=C(Cc1ccc(C(F)(F)F)cc1)c1ccc(O)c(O)c1O |
CHEMBL4292837 | O=C(NCc1ccccc1)Nc1nccnc1OCc1ccccc1Cl |
CHEMBL4292838 | COc1ccc(C(C/C=C/CN2CCCC(C(=O)O)C2)c2ccc(OC)cc2)cc1 |
CHEMBL4292839 | O=C(NC1CC2(CCCCC2)NC2(CCCCC2)C1)c1cc2cc3c(cc2[nH]1)OCO3 |
CHEMBL4292840 | Nc1sc2ccccc2c1Nc1ccc(F)c(C(F)(F)F)c1 |
CHEMBL4292915 | COCC1(c2ccc(-c3c(-c4cc(C(=O)O)ccn4)ncn3C)cc2)CC1 |
CHEMBL4292916 | O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)c(Cl)c1 |
CHEMBL4292917 | O=C(C1CC1)C1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4292918 | COc1ccc(-n2cc(COC3=C(CC=C(C)C)C(=O)c4ccccc4C3=O)nn2)cc1 |
CHEMBL4292919 | COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(F)c(Cl)c5)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1 |
CHEMBL4293007 | CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CNC(C)=O)c(C3CC3)cc12 |
CHEMBL4293008 | CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccc(F)cc3F)cc2)cc1 |
CHEMBL4293009 | C=C(C=O)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC#N)[C@H](C(C)(C)C(=O)COC=O)CC[C@]43C)[C@@H]12 |
CHEMBL4293010 | C=CC(=O)N[C@@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1 |
CHEMBL4293101 | N=C(N)COc1cccc(Cl)c1 |
CHEMBL4293102 | CN1C(=O)C(NCCCCO)=C(c2cn(C)c3ccccc23)C1=O |
CHEMBL4293103 | C[C@@H](Nc1nc(NC2CCc3ccccc32)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1 |
CHEMBL4293104 | O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1 |
CHEMBL4293189 | CC(Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F |
CHEMBL4293190 | COc1ccc(-c2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(Cl)cc3)on2)cc1 |
CHEMBL4293191 | COc1ccc(-c2cn(CC(=O)N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@H]34)OCO5)nn2)cc1OC |
CHEMBL4293192 | O=C(Cc1cccc(F)c1)NC1=NCCS1 |
CHEMBL4293193 | O=S(=O)(c1ccc2c(c1)OCO2)N1CC(Oc2ccccc2)C1 |
CHEMBL4293268 | COC(=O)c1ccc2c(c1)NC(=O)CN2Cc1ccc(OC)cc1 |
CHEMBL4293269 | CCNc1cnc2[nH]ccc2c1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21 |
CHEMBL4293270 | O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(-c2ccc(C(=O)C(Cl)Cl)cc2)cc1[N+](=O)[O-].[Br-] |
CHEMBL4293271 | COc1cccc(C2=C(O)C(=O)c3ccccc3C2=O)c1 |
CHEMBL4293272 | Cc1cc(=O)c(O)c(C(O)c2ccc(C#Cc3cccc(F)c3)cc2)o1 |
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