chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL18569 | CCCCOC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1 |
CHEMBL19279 | C#CC(C)Oc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1 |
CHEMBL19280 | O=S(=O)(c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[nH]1)C(F)(F)C(F)F |
CHEMBL4434834 | CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(Br)cc2)NC1=O |
CHEMBL19281 | c1ccc(OCc2ccc3ccccc3n2)cc1 |
CHEMBL19282 | COc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)Br)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL19283 | CO[C@H]1[C@@H](OC(=O)c2ccco2)C(O)[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 |
CHEMBL19284 | COC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCC#N |
CHEMBL19157 | CC(C)CCc1nc2c([nH]1)N1C[C@@H](C(C)C)N=C1N(C)C2=O |
CHEMBL19242 | Oc1ccc2c(Cc3ccc(CN4CCCC4)c(O)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1 |
CHEMBL19243 | CCCOP(=O)(OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1)OCC(Cl)(Cl)Cl |
CHEMBL19244 | CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1 |
CHEMBL18640 | CCCCC(C)C(=O)O[C@H]1C(O)[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](C)[C@H]1OC |
CHEMBL18642 | c1cc(NC23CC4CC(CC(C4)C2)C3)ccn1 |
CHEMBL18643 | CC(=O)c1cc(OCCCC#N)ccc1OCc1ccc(Cl)c(Cl)c1 |
CHEMBL18726 | COC(=O)c1ccc2cc(O)ccc2c1 |
CHEMBL18727 | C[C@H](NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1)C(=O)NCCc1ccccc1 |
CHEMBL18728 | c1ccc2sc(COc3ccc(OCCCc4nnn[nH]4)cc3)cc2c1 |
CHEMBL18658 | CC(C)(N)C(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O |
CHEMBL602 | NCCS |
CHEMBL18659 | CCCCCCC(C(C)O)n1ccc2c(N)ncnc21 |
CHEMBL18660 | c1ccc2c(c1)CCc1c[nH]nc1-2 |
CHEMBL18661 | c1nc(CC2CCNCC2)c[nH]1 |
CHEMBL18662 | O=C1c2nc[nH]c2N(Cc2ccccn2)C2=NCCN12 |
CHEMBL18663 | CC(=O)CCN(C(C)=O)C(C)=O |
CHEMBL18664 | C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O |
CHEMBL18666 | NCC1(O)CCCC1 |
CHEMBL18954 | CC(=O)c1cc(OCc2ccc(C)c(C)c2)ccc1OCCCC#N |
CHEMBL18955 | CN1CCN(/C(=C/c2ccccc2)c2ccccc2)CC1 |
CHEMBL18956 | c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCc2nn[nH]n2)c1 |
CHEMBL18976 | CCCCCCOc1c(OC)cc(NC(C)CCCN)c2nc(C)cc(C)c12 |
CHEMBL19057 | COC(=O)c1c(NC(=O)Nc2cccc(Cl)c2Cl)cc(C(C)(C)C)n1C |
CHEMBL19058 | COC(=O)c1ccc(Nc2c(NC(C)C(C)(C)C)c(=O)c2=O)cc1 |
CHEMBL19060 | COc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1OC |
CHEMBL18729 | FC(F)C(F)(F)Sc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)[nH]1 |
CHEMBL18731 | CSc1ccc(Nc2c(NC(C)C(C)(C)C)c(=O)c2=O)cc1 |
CHEMBL18815 | CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCNCC1 |
CHEMBL18816 | c1ccc2nc(COc3ccc(OCc4ccc(Cc5nnn[nH]5)cc4)cc3)ccc2c1 |
CHEMBL18748 | FC(F)(F)CCCCCCCOc1ccc(-c2nnn(CCCCc3nnn[nH]3)n2)cc1 |
CHEMBL18749 | Clc1ccc(NC23CC4CC(CC(C4)C2)C3)cn1 |
CHEMBL18750 | O=C(O)c1cccc(Cn2nnc(-c3cccc(CSc4ccc5ccccc5n4)c3)n2)c1 |
CHEMBL18751 | C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O |
CHEMBL18752 | CCc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)NC)cc1 |
CHEMBL18753 | COc1cc2nc(-c3ccc(F)cc3)nc(O)c2cc1OC |
CHEMBL19040 | CNC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C(C)C)cc1 |
CHEMBL4434921 | CCN(CC)c1ccc(-c2ccc(C(=O)O)cc2)nn1 |
CHEMBL4434922 | NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCN(Cc1ccccc1F)C2 |
CHEMBL4434923 | Fc1ccc(/C=N/Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1F |
CHEMBL19041 | Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](CCC(=O)O)C(=O)O)CCCC3)cc2)c1 |
CHEMBL19042 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1 |
CHEMBL19043 | COc1ccc2cc(C(=O)NCCCNC(=O)c3ccc4c(OC)c(OC)ccc4c3)ccc2c1OC |
CHEMBL19045 | COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1 |
CHEMBL18887 | CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3)nc21 |
CHEMBL18888 | CCOC(=O)C(CC)c1nc(-c2ccc(Cl)cc2)oc1-c1ccco1 |
CHEMBL18889 | CCc1nc2c([nH]1)N(Cc1ccc(Cl)cc1)C1=NCCN1C2=O |
CHEMBL18890 | CCOC(=O)Cc1nc(C(C)C)oc1-c1ccsc1 |
CHEMBL18891 | O=C(O)Cc1nc(-c2ccccc2)oc1-c1ccco1 |
CHEMBL18892 | CCCCN1C(=O)CCC1=O |
CHEMBL18817 | CCCCCCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O |
CHEMBL18818 | O=S(=O)(c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(F)(F)F |
CHEMBL19875 | CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C |
CHEMBL20259 | CCOC(=O)/C=C/[C@H](CCC(=O)NC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |
CHEMBL20260 | CCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C |
CHEMBL18911 | N=C(N)c1ccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)C(CC(=O)O)N3)cc1 |
CHEMBL18912 | CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+](=O)[O-] |
CHEMBL18836 | COc1ccc(-c2nc(S(=O)(=O)CS(C)(=O)=O)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL18837 | CC(=O)N[C@@H](CS)C(=O)NCCSC(C)=O |
CHEMBL18838 | CCCCCCC(C(C)O)n1cnc2c(N)ccnc21 |
CHEMBL18840 | NCCc1c[nH]c2ccc(C(N)=O)cc12 |
CHEMBL19135 | O=C1c2nc[nH]c2N(CC2CCCCC2)C2=NCCN12 |
CHEMBL19136 | c1ccc2nc(COc3ccc(Cc4nnn[nH]4)cc3)ccc2c1 |
CHEMBL4434942 | Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)OCCS2 |
CHEMBL19137 | CC(C)(C)c1ccc(OC(=O)c2cnccn2)cc1 |
CHEMBL19138 | COc1ccc2[nH]c3c(C)c4ccnc(NCCCN)c4c(C)c3c2c1 |
CHEMBL19139 | N=C(N)c1ccc2ccc(CC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)cc2c1 |
CHEMBL18619 | COC(=O)c1sc(CC(C)C)cc1NC(=O)Nc1ccc(C)cc1 |
CHEMBL18620 | O=C1CCCC1 |
CHEMBL18621 | C=C1CCOC2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(O)NC2=O |
CHEMBL18622 | [O-][S+](c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)F |
CHEMBL18623 | FC(F)(F)Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL18624 | CC(OCC(O)CN1C(C)CCCC1C)c1ccccc1 |
CHEMBL18913 | COc1ccc2c(c1)c(CC(=O)OC(CO)CO)c(C)n2C(=O)c1ccc(Cl)cc1 |
CHEMBL18914 | COc1cc(COc2ccc(OCCCC#N)c(C(C)=O)c2)cc(OC)c1 |
CHEMBL18915 | COc1ccc(-c2nc(C(N)=O)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL18645 | COc1ccc(-c2[nH]c(SC(F)(F)C(F)F)nc2-c2ccc(F)cc2)cc1 |
CHEMBL19208 | CCCCCCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12 |
CHEMBL19209 | COc1ccc2sc(-c3ccc(OCCN4CCCC4)cc3)c(Cc3ccc(CN4CCCC4)c(OC)c3)c2c1 |
CHEMBL19211 | CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(CCC)N2 |
CHEMBL19212 | NCCc1c[nH]cn1.N[C@@H](COCc1ccc(I)cc1)Cc1c[nH]cn1 |
CHEMBL19226 | O=S1(=O)c2ccccc2-c2ccccc2N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 |
CHEMBL19227 | Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c(F)c3)cnc2n1 |
CHEMBL18709 | COC(=O)c1c(NC(=O)Nc2ccc(F)cc2)cc(C(C)(C)C)n1C |
CHEMBL18710 | CN(C)CCc1coc2ccc(C(N)=O)cc12 |
CHEMBL18711 | Cc1ccc(-c2nc(CC(=O)O)c(-c3ccco3)o2)cc1 |
CHEMBL18712 | Ic1ccc(COCCCc2c[nH]cn2)cc1.NCCc1c[nH]cn1 |
CHEMBL18646 | Oc1ccc2c(Cc3ccc(CN4CCOCC4)c(Br)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1 |
CHEMBL18647 | O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)C(F)F |
CHEMBL18648 | COc1ccc(-c2nc([S+]([O-])CSC)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL18732 | COC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCC#N |
CHEMBL18733 | COc1cccc(-c2n[nH]c(-c3ccccc3C=O)n2)c1 |
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