chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4284385 | C[C@]12C[C@@]34C=C/C(=N\C(N)=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 |
CHEMBL4284464 | NCCS(=O)(=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 |
CHEMBL4284465 | CCOP(=O)(Cc1ccc(/N=C/c2cc3cc4c(cc3[nH]c2=O)OCO4)cc1)OCC |
CHEMBL4284466 | Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCc3cc(Cl)ccc32)cc1 |
CHEMBL4284467 | COc1ccc(CCNC(=O)C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1 |
CHEMBL4284550 | Fc1cccc(COc2ccc(Nc3ncnc4cc(C#CCN5CCCC5)sc34)cc2Cl)c1 |
CHEMBL4284551 | CCCC(C)OC(=O)CCC(=O)Nc1cc(Nc2cccc(Br)c2)ncn1 |
CHEMBL4284552 | COc1ccc2c(c1)-c1n[nH]c(/C=C3\C(=O)Nc4ccccc43)c1C2 |
CHEMBL4284553 | O=c1cc(-c2ccc(Br)cc2)oc2ccc3ccccc3c12 |
CHEMBL4284555 | 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)/C=C/c5ccccc5)CC[C@]43C)[C@@H]12 |
CHEMBL4284633 | Cl.O=C(Oc1ccc2c(=O)c3ccccc3oc2c1)[C@@H]1CCCN1 |
CHEMBL4284634 | CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccc(F)cc3)cc2)n(CCCC)c1=O |
CHEMBL4284635 | Cc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccccc1F |
CHEMBL4284636 | COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C(C=O)=C[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 |
CHEMBL4284637 | CC(=O)O/N=C1\CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)Nc4ccccc4)CC[C@]23C)C1(C)C |
CHEMBL4284638 | O=C(C1CCC1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4284639 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCc2ccccc21)C(C)C |
CHEMBL4284725 | COc1ccc2c(c1)CCCN2c1nc(C)nc2cc[nH]c12.Cl |
CHEMBL4284726 | COc1cncc2oc(N)c(Nc3ccc(F)c(Cl)c3)c12 |
CHEMBL4284727 | O=C(/C=C/c1ccc(F)cc1)Nc1cc(Nc2ccc(Cl)cc2)ncn1 |
CHEMBL4284728 | Clc1ccccc1-c1ncnc2c1cnn2CCN1CCCCC1 |
CHEMBL4284729 | O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2n[se]nc2c1 |
CHEMBL4284821 | C#CCCCC(=O)O[C@@H]1CC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]2[C@@]12CO2 |
CHEMBL4284822 | O=c1[nH]c(SCc2ccc(C(F)(F)F)cc2)nc2ccccc12 |
CHEMBL4284823 | COc1cccc(Nc2cc(NC(=O)c3ccc(F)cc3)ncn2)c1 |
CHEMBL4284824 | Clc1ccc(-c2nc3ccc(C4COC4)cn3c2CN2CCOCC2)cc1 |
CHEMBL4284825 | CCC(C)C(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)cc(OCC=C(C)C)c(C(=O)c3ccccc3)c2O)C1=O |
CHEMBL4284907 | CC(C)(C)Nc1nc(NC(C)(C)C)nc(-c2cccc(C(F)(F)F)n2)n1 |
CHEMBL4284908 | CC1CC(C(=O)Nc2nc3cc(F)cc(F)c3s2)CC(C)(C)C1 |
CHEMBL4284909 | COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C)cc3)CC2)cc1 |
CHEMBL4284910 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(OCc2ccccc2)CC1 |
CHEMBL4284985 | CCOC(=O)C1=C(CSc2nnnn2-c2ccccc2)N(C)C(=O)NC1c1ccccc1 |
CHEMBL4284986 | O=C(O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O |
CHEMBL4284987 | O=C(O)c1ccnc(-n2ccc(Cc3ccccc3)n2)c1 |
CHEMBL4284988 | CCOC(=O)C1=C(CN2CCCC2)N(C)C(=O)NC1c1ccccc1 |
CHEMBL4284989 | C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C/C)c2nc(cs2)C(=O)N[C@H]2C[C@H](O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SC[C@H](NC(=O)c4csc2n4)c2nc-3cs2)n1)C(N)=O |
CHEMBL4285064 | CC(C)CCc1ccccc1NCc1ccc(C(=O)Nc2nc(CCO)cs2)cc1 |
CHEMBL4285065 | CC(=O)N1N=C(c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)cc2)CC1c1ccccc1 |
CHEMBL4285066 | COC(=O)c1ccc2ccc(C=O)c-2cc1 |
CHEMBL4285067 | S=C(Nc1ccccc1)N1N=C(c2cccc(Cl)c2)CC1c1ccc2c(c1)OCCO2 |
CHEMBL4285068 | Cc1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1 |
CHEMBL4285069 | Cc1c(C(=O)NCCO)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12 |
CHEMBL4285154 | Cc1nccn1CCCCCCOc1ccc2ccc(=O)oc2c1 |
CHEMBL4285155 | COc1cc2c(cc1OC)[C@H]([C@H](O)c1ccccc1)NCC2 |
CHEMBL4285156 | S=C1NC(c2ccccc2)=CC(c2ccc(C3C=C(c4ccccc4)NC(=S)N3)cc2)N1 |
CHEMBL4285157 | COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)C(C)(C)O2 |
CHEMBL4285238 | CCCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ccc(-c3ccccn3)cn2)s1 |
CHEMBL4285239 | CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C(F)(F)F)ccc1C(F)(F)F |
CHEMBL4285240 | Fc1ccc(COC(Cn2cncn2)c2ccc(F)cc2F)c(F)c1 |
CHEMBL4285241 | CCNC(=O)c1nc2ccc(-c3ccccc3)cn2c1CN1CCOCC1 |
CHEMBL4285316 | CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCCN1CCN(c2ccncc2)CC1 |
CHEMBL4285317 | O=C(Nc1cc(Nc2ccc(Cl)cc2)ncn1)c1ccccc1 |
CHEMBL4285318 | Nc1ncc(C(=O)c2ccncc2)n1-c1ccc(Cl)cc1 |
CHEMBL4285319 | COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)Nc4cccc(C(C)=O)c4)c(OC)c3)[nH]n2)ccc1OCC(=O)Nc1cccc(C(C)=O)c1 |
CHEMBL4285320 | Cc1c(CN2CCOCC2)cc(-c2ccc(C(F)(F)F)cc2)n1C1CCCCC1 |
CHEMBL4285402 | Cc1sc2cc1C1=C(CCC1)c1cc(sc1C)C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC2=O |
CHEMBL4285403 | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)c5ccc(F)cc5)CC4)cc3)c(F)c2)C(=O)O1 |
CHEMBL4285404 | CC12CCCC(C(=O)Nc3nc4cc(F)cc(F)c4s3)(CCC1)C2 |
CHEMBL4285405 | COC1CCCc2nc(Nc3ccnc(Cl)c3)sc21 |
CHEMBL4285406 | C[C@@H]1CC[C@H]2[C@@H](C)C(O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23O4 |
CHEMBL4285407 | CCOC(=O)CCC(=O)Nc1cc(Nc2cccc(OC)c2)ncn1 |
CHEMBL4285490 | COc1cc2c(cc1C(=O)Nc1ccc(C#N)cc1)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C |
CHEMBL4285491 | O=C(Nc1ncc(CCCO)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1 |
CHEMBL4285492 | COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)cc1 |
CHEMBL4285493 | CCOC(=O)c1c(C)oc2ncnc(Nc3ccc(OCc4cc(F)ccn4)c(Cl)c3)c12 |
CHEMBL4285576 | Cc1cc(OCCCCN2CCOCC2)c2c(C)cc(=O)oc2c1 |
CHEMBL4285577 | O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](Oc2ccncc2)C1 |
CHEMBL4285578 | COC1CCCc2nc(Nc3ccc(C(C)=O)cc3)sc21 |
CHEMBL4285579 | CCOC(=O)/C(C#N)=C1\SCC(=O)N1c1ccccc1F |
CHEMBL4285580 | O=C(O)CCc1ncc(-c2ccc(-c3ccccc3)cc2)o1 |
CHEMBL4285581 | COc1ccc2nc3c(c(NCCNC(=O)c4sc(-c5ccnc(NC(=O)C6CC6)c5)nc4OC)c2c1)CCCC3 |
CHEMBL4285655 | COc1ccc(C(=O)N2N=C(c3ccc(F)cc3)CC2(O)c2ccc(F)cc2)cc1 |
CHEMBL4285656 | CC(C)Oc1ccc(C(N)=O)cc1 |
CHEMBL4285657 | COc1ccc(C2C(c3ccco3)=NN(c3ccccc3)C2C#N)cc1 |
CHEMBL4285658 | Cc1ccc(/N=C2/NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)S2)cc1 |
CHEMBL4285732 | Cc1ccc2cc(C3CC(c4cc(Br)ccc4O)=NN3)c3nnnn3c2c1 |
CHEMBL4285733 | O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)s2)n1 |
CHEMBL4285734 | C[S+]([O-])CCCCNC(=S)SCc1ccc(Cl)cc1 |
CHEMBL4285735 | COc1cc(-c2cc(=O)c3ccc(OCCCn4c(Cl)nc5ccccc54)cc3o2)cc(OC)c1OC |
CHEMBL4285736 | CC(C)c1cn2c(CN3CCOCC3)c(-c3ccc(Cl)cc3Cl)nc2cn1 |
CHEMBL4285737 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCC[P+](C)(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCCC[P+](C)(C)C)NC(=O)[C@@H](N)CSCC[P+](C)(C)C)C(=O)N[C@@H](CSCCC[P+](C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-... |
CHEMBL4285738 | CCCCC(=O)NCCCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]2(C)O)[C@@H]1O |
CHEMBL4285828 | COc1cc(-c2nn(-c3ccc(F)cc3)c(N)c2-c2ccc(SC)cc2)cc(OC)c1OC |
CHEMBL4285829 | CCC[C@@H]1C/C=C(\C)C(=O)CC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O1 |
CHEMBL4285830 | CC1=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc2C12CCCC2 |
CHEMBL4285831 | O=C(NCCCO)c1ccc2n[se]nc2c1 |
CHEMBL4285832 | Cl.Cn1c(C(=O)NCc2cccc3ccccc23)nc2cccc(OC3CCNCC3)c21 |
CHEMBL4285918 | COc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)cc1OC |
CHEMBL4285919 | CCOC(=O)c1c(-c2ccc(Br)cc2F)oc2c1cc(O)c1ccccc12 |
CHEMBL4285920 | O=c1c2ccccc2nc(SCc2cn(-c3ccc(Cl)cc3)nn2)n1-c1ccccc1 |
CHEMBL4285921 | Cn1nnc(-c2ccnc(-c3cn(Cc4ccccc4Cl)cn3)c2)n1 |
CHEMBL4285999 | COC(=O)c1cccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)c1 |
CHEMBL4286000 | CN(C(=O)N1CCCc2ccc(C=O)nc21)c1ccc(C(F)(F)F)cn1 |
CHEMBL4286001 | CCOC1CCCc2nc(Nc3ncccn3)sc21 |
CHEMBL4286002 | COc1ccccc1/C=C/c1cc(=O)c(O)co1 |
CHEMBL4286003 | Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)N1CCSCC1 |
CHEMBL4286077 | O=S(=O)(CCCCl)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 |
CHEMBL4286078 | CS(=O)(=O)N(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccc(C2CC2)cc1 |
CHEMBL4286079 | CCOC(=O)CC1CCC(=O)/C1=C/C1CCCCC1 |
CHEMBL4286080 | CC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1noc(-c2c(F)cccc2F)n1 |
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