chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL18022 | CCCCS(=O)(=O)c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12 |
CHEMBL18023 | CCOc1cccc(-c2n[nH]c(-c3ccccc3CC)n2)c1 |
CHEMBL18119 | CCCCCCC(C(C)O)n1cnc(C(=O)NC[C@H](C)O)c1 |
CHEMBL18232 | O=C(O)CC1(Cc2nc3cc(F)ccc3n2Cc2ccc(Cl)cc2)CC1 |
CHEMBL18233 | C=CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 |
CHEMBL18316 | CC1(O)OC(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1 |
CHEMBL18317 | Cc1c(C)c2ccc(OCc3csc(C(C)C)n3)cc2oc1=O |
CHEMBL18318 | CN1Cc2c(NC(=O)CN3CCCC3)cccc2C(c2ccccc2)C1 |
CHEMBL3310249 | CC[C@@H](C)N[C@@H](C)[C@H](O)c1ccccc1.Cl |
CHEMBL18341 | C=CCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12 |
CHEMBL18342 | CCNCCCCCCCCCCCCNCC |
CHEMBL18343 | C=CCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1 |
CHEMBL18423 | CCCCN[C@@H]1CN(C(=O)N(C(C)C)C(C)C)C[C@@H]1C(=O)O |
CHEMBL18424 | CN[C@@H]1CN(C(=O)N(C(C)C)C(C)C)C[C@@H]1C(=O)O |
CHEMBL18425 | Cc1c(C)c2ccc(OC(C)c3ccc(C(C)C)cc3)cc2oc1=O |
CHEMBL18189 | Cc1ccc(-c2nc(N(C(N)=O)c3c(F)cccc3F)c3ncn(C)c3n2)cc1 |
CHEMBL18190 | c1ccc2sc(C3(N4CCCCCC4)CCCCCC3)cc2c1 |
CHEMBL18191 | C=C1CCOC2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(N(C)O)NC2=O |
CHEMBL18192 | CCc1ccccc1-c1n[nH]c(-c2cc(OC)cc(OC)c2)n1 |
CHEMBL18193 | CC(=O)N(O)CCCc1ccccc1 |
CHEMBL18122 | CN1CCN(c2nc3ccccc3n2CCOCCO)CC1 |
CHEMBL18123 | C=COCCn1c(N2CCN(C)CC2)nc2ccccc21 |
CHEMBL17838 | NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccc3c(c2)OCO3)cc1Cl.[Na+] |
CHEMBL17840 | O=S(=O)(c1nc(-c2ccccc2Cl)c(-c2ccccc2Cl)[nH]1)C(F)(F)C(F)F |
CHEMBL18319 | Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@@H](C)C(=O)O)CCCC3)cc2)c1 |
CHEMBL18320 | CCN(c1ccccc1)c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[Na+] |
CHEMBL18401 | CSCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL18402 | c1ccc(CCCCOc2ccc(-c3nnn(CCCCc4nnn[nH]4)n3)cc2)cc1 |
CHEMBL3310250 | C[C@H](N[C@H](C)c1ccccc1)[C@H](O)c1ccccc1.Cl |
CHEMBL18426 | COc1cccc(-c2n[nH]c(-c3ccccc3CO)n2)c1 |
CHEMBL18427 | COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CCC3OC(=O)C(C)(C)C)C1=O |
CHEMBL18428 | CCCCC[C@H](O)c1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL18513 | COc1ccccc1CNCCCCCCOCCSSCCOCCCCCCNCc1ccccc1OC |
CHEMBL18514 | COc1cccc(-c2n[nH]c(-c3cccc(C)c3)n2)c1 |
CHEMBL17910 | CCCCCCCCCCCCCCCCc1ccccc1OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O |
CHEMBL17911 | CN(C[C@H]1CC[C@H](CNc2nc(N)c3ccccc3n2)CC1)S(=O)(=O)c1cccc2ccccc12 |
CHEMBL17912 | CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 |
CHEMBL17913 | C=C(COC(=O)CCCCCC[n+]1ccsc1)COC(=O)NCCCCCCCCCCCCCCCCCC.[Br-] |
CHEMBL17841 | CCS(=O)(=O)Nc1cccc2ccc(OCc3ccc4ccccc4n3)cc12 |
CHEMBL17842 | FC(F)C(F)(F)Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[nH]1 |
CHEMBL17931 | CCCCCCCCCCn1c(N2CCN(C)CC2)nc2ccccc21 |
CHEMBL17932 | c1ccc(C2CCNCCNCCCNCCN2)nc1 |
CHEMBL17933 | CO[C@H]1c2ccc(O)cc2OC[C@H]1N1CCC(O)(c2ccc(F)cc2)CC1 |
CHEMBL18403 | C(CCCN1CCCCC1)CCNCCSSCCNCCCCCCN1CCCCC1 |
CHEMBL18499 | CC1(C)OC(/C=C/c2cccnc2)=CC1=O |
CHEMBL18500 | CC(=O)c1cc(OCc2cccc(C(F)(F)F)c2)ccc1OCCCO |
CHEMBL3310305 | Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(Br)cc1 |
CHEMBL18515 | COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCC1=C(C)C(=O)c2ccccc2C1=O |
CHEMBL18516 | NCc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1 |
CHEMBL18517 | FC(F)Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL18255 | CCOCCn1c(N2CCCN(Cc3ccccc3)CC2)nc2ccccc21 |
CHEMBL18256 | Cn1ccnc1-c1ccccc1NCC1=NCCN1 |
CHEMBL18258 | Oc1nc(-c2ccccc2F)nc2ccccc12 |
CHEMBL18005 | CC(C)(CC(N)=O)Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 |
CHEMBL18006 | COc1ccc2cc(C(=O)NCCCNC(=O)c3ccc4cc(OC)ccc4c3)ccc2c1 |
CHEMBL18007 | O=C1/C(=C(/O)c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 |
CHEMBL17934 | CC1=NN(C(=O)Nc2cc(C)cc(C)c2)C(C)=NN1C(=O)Nc1cc(C)cc(C)c1 |
CHEMBL17935 | CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O |
CHEMBL18024 | Cc1ccccc1S(=O)(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F |
CHEMBL18026 | O=C(CCc1ccc(O)cc1)NCCc1ccc(O)cc1 |
CHEMBL18501 | O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(CCc2c[nH]c3ccc(F)cc23)CC1 |
CHEMBL18502 | NC1(c2cc3ccccc3s2)CCCC1 |
CHEMBL18503 | CCCCCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1 |
CHEMBL18504 | CCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1 |
CHEMBL18234 | CCCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 |
CHEMBL18235 | O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)F |
CHEMBL18259 | NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1Oc1cccc(Cl)c1.[K+] |
CHEMBL18260 | c1ccc(COc2cccc(OCCCc3nnn[nH]3)c2)cc1 |
CHEMBL18345 | CCCCCCCCCCCCCCCCOC(C)C(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O |
CHEMBL18100 | CCCCCCS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[Na+] |
CHEMBL18101 | COC[C@@H]1CN(c2ccc(OCC[C@H](O)C(F)(F)F)cc2)C(=O)O1 |
CHEMBL18102 | CC1(C)OC(/C=C/c2ccccn2)=CC1=O |
CHEMBL18103 | CNC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1cccc2ccccc12 |
CHEMBL18104 | CCCCCCC=O |
CHEMBL18027 | CCNCCCCNCCCNCC |
CHEMBL18028 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O |
CHEMBL18029 | CCN(CC)c1nc(C)nc2c1sc(=S)n2-c1ccc(C(C)C)cc1Br |
CHEMBL18124 | CN(C)S(=O)(=O)Nc1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL18125 | N=C(N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3Br)C(=O)O)C2)cc1.O=C(O)C(F)(F)F |
CHEMBL18236 | CC1(C)OC(c2ccc(C(F)(F)F)cc2)=CC1=O |
CHEMBL18237 | COc1ccc(-c2nc(C(=O)N3CCCCC3)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL18238 | Cc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O |
CHEMBL18322 | CC(C)CNS(=O)(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F |
CHEMBL18323 | N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NS(=O)(=O)c3cccc4ccccc34)C(=O)O)C2)cc1.O=C(O)C(F)(F)F |
CHEMBL3310306 | Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(C(F)(F)F)cc1 |
CHEMBL18584 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(N)CCCC(=O)O |
CHEMBL18585 | NCC1(O)CCCCC1 |
CHEMBL18586 | CCCCCCC(C(C)O)n1cnc(C(=O)N(C)C)c1 |
CHEMBL18588 | Fc1ccc(CC2CCN(CCCCc3ccccc3)CC2)cc1 |
CHEMBL1163497 | CC(C)=CC[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1N.[Br-] |
CHEMBL18876 | CCOC(=O)/C=C/c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1 |
CHEMBL18877 | COc1ccc(-c2nc(N=C(N)N)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL18878 | C[Si](C)(C)OC1(C#N)CCCCCCC1 |
CHEMBL18608 | COc1ccc(-c2nc(SC(F)F)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL18609 | O=c1c(OCCO)c(-c2ccc(OCCO)c(OCCO)c2)oc2cc(OCCO)cc(OCCO)c12 |
CHEMBL18370 | CC1CN1CC(O)CC1CC1COC(COC(CO)CO)COC(CO)CO |
CHEMBL18371 | CCOc1cc(O)c2c(=O)c(OCC)c(-c3ccc(OCC)c(OCC)c3)oc2c1 |
CHEMBL18452 | FC(F)(F)Sc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)[nH]1 |
CHEMBL18453 | Cc1ccc(-c2[nH]c(S(=O)(=O)C(F)(F)C(F)F)nc2-c2cccc(Cl)c2)cc1 |
CHEMBL18304 | Cc1cc(F)ccc1-c1nc(N(C(N)=O)c2c(F)cc(F)cc2F)c2ncn(C)c2n1 |
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