chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4285499 | COc1ccccc1NC(=O)COc1ccc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)Nc4ccccc4OC)c(OC)c3)[nH]n2)cc1OC |
CHEMBL4285582 | CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1 |
CHEMBL4285583 | O=C1c2ccccc2C(=O)N1CCCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 |
CHEMBL4285584 | CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3ccco3)cc2c1C(N)=O |
CHEMBL4285585 | Cc1cc(C)cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cccc2C)C(C)C)c1 |
CHEMBL4285659 | CCCOc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1 |
CHEMBL4285660 | Nc1oc2c(-c3ccnc(C(=O)NCCN4CCOCC4)c3)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4285661 | COc1cccc(/C=C/C(=O)c2cc3cccn3c(C(=O)c3ccccc3)c2C)c1 |
CHEMBL4285662 | Cc1cc(=O)c(O)c(C(O)c2ccc(S(F)(F)(F)(F)F)cc2)o1 |
CHEMBL4285663 | Cc1ccc(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1 |
CHEMBL4285664 | CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(c2ncc(-c3ccc(F)cc3)[nH]2)CC1=O |
CHEMBL4285739 | Cc1c(NC(=O)c2ccc(F)c(C#N)c2)cnc2c1c(C1CCN(C(=O)C(C)C)CC1)cn2C |
CHEMBL4285740 | CCOC(CC(=O)O)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1 |
CHEMBL4285741 | COc1ccccc1OC1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1 |
CHEMBL4285742 | Cc1nc2c(O)c(Br)cc(Br)c2cc1C(=O)OCc1ccccc1 |
CHEMBL4285743 | O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c2)s1)c1cc(F)c(F)c(O)c1F |
CHEMBL4285744 | CC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1 |
CHEMBL4285833 | Clc1ccc(-c2nc3ccc(-c4ncccc4Cl)cn3c2CN2CCOCC2)cc1 |
CHEMBL4285834 | CCc1ccc(SC(=S)NCC/C=C/[S+](C)[O-])cc1 |
CHEMBL4285835 | Clc1ccccc1-c1nc2ccc(-c3ccccc3)cn2c1CN1CCOCC1 |
CHEMBL4285836 | C[Si](C)(C)c1onc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1 |
CHEMBL4285922 | CCCSc1nc(NC(C)=O)cc(O[C@H](C)c2ccccc2)n1 |
CHEMBL4285923 | CCCC1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21 |
CHEMBL4285924 | Cc1cccc(C)c1N1CCN(CCCOc2ccc3ccccc3c2)CC1 |
CHEMBL4285925 | O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C(F)(F)F)cc1 |
CHEMBL4286004 | COc1ccc2c(=O)c(OCCCCCN3CCCC3)c(-c3ccc(OC)c(OC)c3)oc2c1 |
CHEMBL4286005 | COCCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 |
CHEMBL4286006 | Cc1cc(C)cc(Nc2cc(Nc3ccccc3)c3ncc(C(N)=O)n3n2)c1 |
CHEMBL4286081 | O=C(O)CCc1cnc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)s1 |
CHEMBL4286082 | CC(C)CCN(CC(=O)N(CC(N)=O)[C@@H](C)c1ccccc1)C(=O)CN(CCCCNC(=N)N)C(=O)CN(C(=O)CN(CCC(C)C)C(=O)CN(CCCCNC(=N)N)C(=O)CN(C(=O)CN(CCC(C)C)C(=O)CNCCCCNC(=N)N)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1 |
CHEMBL4286083 | Cc1ccc(NS(=O)(=O)c2ccc(CNC(=O)c3cc(Cl)ccc3O)cc2)cc1 |
CHEMBL4286084 | FC(F)(F)Sc1ccc(CNCc2ccccc2)cc1 |
CHEMBL4286085 | CC[C@H](C)[C@H](N)C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1.Cl |
CHEMBL4286165 | O=C(O)CCc1ccc(OCC2COc3ccc(Br)cc3O2)cc1F |
CHEMBL4286166 | CCN(CCOc1ccc(C(=N)N)cc1)CCOc1ccc(C(=N)N)cc1.Cl.Cl.Cl |
CHEMBL4286167 | CCCc1n[nH]c2c1C(c1ccc(O)cc1)C(C#N)=C(N)O2 |
CHEMBL4286168 | Cc1csc(NC(=O)c2ccc(COc3ccccc3Cl)cc2)n1 |
CHEMBL4286169 | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(Cl)Cl)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@H]1C.[Br-] |
CHEMBL4286262 | Cc1cc(-c2ccc(Sc3cc(=O)n(O)c(=O)[nH]3)cc2)ccc1F |
CHEMBL4286263 | O=C(O)CCCC(=O)Nc1cc(Nc2cccc(Br)c2)ncn1 |
CHEMBL4286264 | Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)c1 |
CHEMBL4286265 | C=C1CC[C@@H]2[C@](C)(C(=O)OC)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O |
CHEMBL4286266 | COc1ccc(/C=C2\CCC/C(=C\c3ccccc3Cl)C2=O)cc1OC |
CHEMBL4286267 | CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2cc(Cl)cc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 |
CHEMBL4286268 | Cc1ccc(NC(=O)c2cc(I)ccc2OCCCCn2ccnc2)cc1Nc1nccc(-c2cccnc2)n1 |
CHEMBL4286354 | CNc1ncc(C(=O)NCc2ccc(C)cc2)c2nc(-c3ccco3)nn12 |
CHEMBL4286355 | NC(=O)c1ncn2c(=O)n(C(c3ccccc3)c3ccccc3)nnc12 |
CHEMBL4286356 | CCCCCCCCCCCCCCCCOCCCOP(=O)([O-])CCCC(=O)N(C)O.[Na+] |
CHEMBL4286357 | O=C1OC(CO)(CO)C(c2ccc(Br)cc2)=C1c1cccc(Cl)c1Cl |
CHEMBL4286444 | Cc1cc(=O)c(O)c(C(c2ccc(CCc3ccccc3)cc2)c2oc(C)cc(=O)c2O)o1 |
CHEMBL4286445 | CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccc(F)cc2c2c(F)cccc21 |
CHEMBL4286446 | N#Cc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1 |
CHEMBL4286447 | CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)c4ccc(F)cc4)CC3)n2c1)S(C)(=O)=O |
CHEMBL4286539 | O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccc(F)cc2F)SC1=S |
CHEMBL4286540 | CC(=O)Nc1ccc(SC(=S)NCC/C=C/[S+](C)[O-])cc1 |
CHEMBL4286541 | CCCCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O |
CHEMBL4286542 | O=C(CCCCc1cn(-c2ccnc3cc(Cl)ccc23)nn1)N1CCN(c2c3c(nc4ccccc24)CCCC3)CC1 |
CHEMBL4286543 | 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)CCCSc1ccccn1 |
CHEMBL4286615 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(... |
CHEMBL4286616 | COc1cc(Br)cc(/C=C/C(=O)c2ccccc2)c1O |
CHEMBL4286617 | Cc1cc(C)c(C)c(S(=O)(=O)NCCCCC(=O)O)c1C |
CHEMBL4286618 | O=C1S/C(=C\c2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1c1ccc(OCCCN2CCN(CC3CC3)CC2)cc1 |
CHEMBL4286619 | C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](CC(C)C)C(=O)N1C |
CHEMBL4286620 | Cc1ccc(C)c(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)c1 |
CHEMBL4286705 | Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(Cl)c1 |
CHEMBL4286706 | O=C(N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c1cccs1 |
CHEMBL4286707 | COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1 |
CHEMBL4286708 | COc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)NCCN2CCOCC2)cc1OC |
CHEMBL4286709 | Nc1ccc[nH]c1=O |
CHEMBL4286710 | Cc1cnc(-c2ccc(S(N)(=O)=O)cc2)[se]1 |
CHEMBL4286785 | CC(=O)NCCc1ccc(OC2CCC(OCc3ccccc3Cl)CC2)cc1-c1cccc(F)c1 |
CHEMBL4286786 | CCc1nccn1C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(-n5cnn(C(C)CC)c5=O)cc4)CC3)cc2)O1 |
CHEMBL4286787 | Nc1n[nH]c(-c2ccccc2)c1-c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 |
CHEMBL4286788 | CC(C)[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)C2=CC3=C4CCCC4=C4C=C(S[C@]4(C)[C@@]3(C)S2)C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O |
CHEMBL4286789 | C[S+]([O-])CCCCNC(=S)SCc1ccccc1 |
CHEMBL4286790 | Clc1ccc(COc2cncc(-c3cnn(C4CCNCC4)c3)c2)c(Cl)c1 |
CHEMBL4286856 | Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CNC(=O)C4CCC4)CC3)cc1)CCO2 |
CHEMBL4286857 | Cc1cc(=O)[nH]c(=O)n1/C(=N\O)c1ccccc1 |
CHEMBL4286858 | Cc1ccc(-c2cc(N)nn2-c2cc(C(=O)O)ccn2)cc1 |
CHEMBL4286859 | CCOC(=O)C[n+]1cccc2cc(OP(=O)([O-])OC[C@H]3O[C@@H](n4cc(F)c(=O)[nH]c4=O)C[C@@H]3OC(=O)c3ccccc3)ccc21 |
CHEMBL4286860 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCNC(=O)c3c(C)nn(C)c3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
CHEMBL4286861 | CCC(CC)O[C@@H]1C=C(C(=O)NCCCCc2ccccc2)C[C@H](N)[C@H]1NC(C)=O |
CHEMBL4286862 | CCN(C)c1nc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC(C)(C)C)c1 |
CHEMBL4286941 | COc1ccc(-n2c(C(=O)c3sc(Nc4ccccc4)nc3-c3ccccc3)cnc2N)cc1 |
CHEMBL4286942 | CCCCSc1ccc2nc(NC(=O)OCC)sc2c1 |
CHEMBL4286943 | COc1cc(-c2nc3sc(-c4ccccc4)cn3n2)cc(OC)c1OC |
CHEMBL4286944 | Cc1csc(NC(=O)c2ccc(CNc3ccccc3C)nc2)n1 |
CHEMBL4287030 | COc1nc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1 |
CHEMBL4287031 | Cc1ccc(NC(=S)N/N=C/c2ccc(Cl)c(Cl)c2)cc1 |
CHEMBL4287032 | CN(C/C=C/c1ccccc1Cl)Cc1ccc2c(c1)OCCO2.Cl |
CHEMBL4287033 | C/C(=N\NC(=S)Nc1ccccc1)c1cc(Cl)ccc1O |
CHEMBL4287115 | Nc1c(-c2nc(-c3cccs3)no2)nnn1-c1cccc(CO)c1 |
CHEMBL4287116 | C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCCn1cc(CN2C(=O)CSC2=O)nn1 |
CHEMBL4287117 | O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2ccccc2-c2ccccc2)[C@H]1c1ccccc1 |
CHEMBL4287118 | C[C@@H]1CN(CCCC[C@H]2CNC(CC3CCCC3)=N2)C(=S)N1CCCC1CCCCC1 |
CHEMBL4287201 | Cc1ccc(OCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 |
CHEMBL4287202 | CCOC(=O)C1(C(F)(F)F)C(C#N)=C(N)Oc2c1c1ccccc1n2Cc1ccccc1 |
CHEMBL4287203 | COc1ccc2c(c1)CC[C@H](NCCCc1ccccc1)C[C@@H]2O |
CHEMBL4287204 | CN(CCc1cnn(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(F)cc1 |
CHEMBL4287286 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)CF)[C@H]1NC(C)=O |
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