chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL29223 | Cc1cc(NCc2cc(-c3ncco3)ccc2-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)no1 |
CHEMBL29224 | CCCCc1nc2cccnc2n1CCCCCO/C(O)=C1\C(C(C)C)=NC(C)=C(C(=O)Nc2cccnc2)C1c1ccccc1Cl |
CHEMBL29047 | Nc1c(CC(=O)[O-])cc(F)cc1C(=O)c1ccc(Br)cc1.[Na+] |
CHEMBL29048 | CSc1sc(C(=N)N)cc1-c1nc(-c2ccnc(Cl)c2)cs1 |
CHEMBL29143 | Cc1nc2nc(N)nc(N)c2nc1C |
CHEMBL29146 | O=C(CNC(=O)c1cnc(NC(=O)NCc2ccccc2)o1)NC[C@H](NC(=O)OCc1ccccc1)C(=O)O |
CHEMBL29147 | COc1cc2c(Sc3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1 |
CHEMBL29152 | CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 |
CHEMBL29153 | CC1(C)CCC[C@@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@]23C)O1 |
CHEMBL29154 | COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C=CC(C5C=CC54)C3C2=O)CC1 |
CHEMBL29236 | O=[N+]([O-])c1ccc2c(ccc3sc4ccccc4[n+]32)c1.[O-][Cl+3]([O-])([O-])[O-] |
CHEMBL29242 | C=CCc1cc(CC(N)=O)ccc1OCC(O)C(C)NC(C)(C)C.O=C(O)C(=O)O |
CHEMBL4436060 | Nc1ccnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
CHEMBL4436061 | CCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1cccc(C(F)(F)F)c1F |
CHEMBL4436062 | CC(=O)N[C@H](C)[C@@H](O)[C@@H](C)[C@@H]1NC(=O)/C=C/C=C(C)\C=C\[C@]2(C)CCC=C[C@@H]2/C=C(C)/C=C/[C@H]1C |
CHEMBL29243 | CCc1c(O)nc(C)c2cc(OC)c(OC)cc12 |
CHEMBL29244 | O=C(O)C1CN(CP(=O)(O)O)CCN1 |
CHEMBL29245 | COc1cc2nc(-c3ccccc3)[n+]([O-])c(C)c2cc1OC |
CHEMBL29246 | CCCCCCCCCCOc1ccc(OCC(=O)COc2cccc(OCC(=O)O)c2)cc1 |
CHEMBL26577 | Cc1ccc(Oc2c(Cl)cccc2CC(=O)O)c(Cl)c1 |
CHEMBL26578 | C=C(c1ccccc1OCc1ccc(C)cc1)n1ccnc1 |
CHEMBL26579 | O=C(O)CCSCC(=O)COc1ccc2ccccc2c1 |
CHEMBL26677 | COc1cccc(C(=O)CCCN2CCN(c3ccccc3OC)CC2)c1 |
CHEMBL28170 | CNC(=O)[C@H](NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C |
CHEMBL28171 | Cc1ccc(C(=O)c2ccccc2NC(C)C(=O)O)cc1 |
CHEMBL28255 | COc1cccc(-c2ccc3c(c2)C(C)(C)OC(S)=N3)c1 |
CHEMBL28256 | Cc1c(S)[nH]c2ccc(-c3cccc(Cl)c3)cc12 |
CHEMBL28257 | CNP1(NC)=N[P@@](NC)(N2CC2)=N[P@](NC)(N2CC2)=N1 |
CHEMBL3309485 | COc1cccc(-c2cc(C(=O)NCCc3ccc(OC4CCN(C)CC4)cc3-c3ccccc3)ccc2OC)c1 |
CHEMBL28172 | O=C1NCN(c2ccccc2)C12CCN(C1Cc3ccccc3C1)CC2 |
CHEMBL28173 | CCCCCCCN1C(=O)C2CC(c3ccc(N)cc3)(C2)C1=O |
CHEMBL28174 | COc1cccc2c1CC(N1CCCCC1)CC2 |
CHEMBL28175 | COc1ccc(-n2c(=O)c3c(c4cccnc42)OCCC3)cc1 |
CHEMBL28176 | CC(=O)OCC1OC(n2ccnc2[N+](=O)[O-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O |
CHEMBL28090 | C=C(c1ccc(C)cc1)c1cc(CC)ccc1O |
CHEMBL28091 | C=C(c1ccc(F)cc1)c1ccc(CC)cc1O |
CHEMBL28642 | CCOC(=O)CCCC/[N+]([O-])=C(/c1cccnc1)c1cccc(COC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)c1 |
CHEMBL28177 | CC(CC(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1 |
CHEMBL28178 | FC(F)(F)c1ccc2c(c1)nc(N1CCNCC1)c1cccn12 |
CHEMBL28093 | O=C(O)c1ccc(OCCCc2cc3c(cc2O)CC(CCc2ccccc2)O3)cc1 |
CHEMBL28094 | COC1=C(c2ccccc2)C(=O)c2ccccc21 |
CHEMBL28095 | CCCc1cc2ncn(C)c2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL28097 | CCN(CC)C(=O)c1ccc(C(NCC(C)(C)N)c2ccccc2)cc1 |
CHEMBL28010 | C=CCN1CCCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1 |
CHEMBL28011 | CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cccc(C)c2NS(=O)(=O)C(F)(F)F)cc1 |
CHEMBL28012 | CC1OC(OC2CCCCC2OCCCCCC(C(=O)O)C(=O)O)C(O)C(O)C1O |
CHEMBL28013 | CCCCc1nc(Cl)c(COC)n1Cc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1 |
CHEMBL28014 | Cc1cc2c(c(CCC(=O)O)c1C)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2 |
CHEMBL28016 | NC(C/C=C(\c1ccsc1)c1ccc(F)cc1F)C(=O)[O-].[Na+] |
CHEMBL28018 | Nc1nc(O)c2ncn(COCCOC(CO)CO)c2n1 |
CHEMBL28019 | C[C@@H](CO)OCn1cnc2c(O)nc(N)nc21 |
CHEMBL28104 | Cc1cn(C2CC=C(P(=O)(O)O)OC2C)c(=O)[nH]c1=O |
CHEMBL27933 | C[C@H]1CC[C@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3[C@@H](C)CC[C@@H]3C)cc2)cc1 |
CHEMBL28020 | CC(=O)c1cc2c(s1)[C@@H](NC(=O)c1ccco1)[C@H](O)C(C)(C)O2 |
CHEMBL28021 | O=C(O)Cc1cccc2c(=O)c3cccc(F)c3oc12 |
CHEMBL28022 | CNS(=O)(=O)c1cncc([N+](=O)[O-])c1 |
CHEMBL28023 | CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)C2CCCCC2)=NN1 |
CHEMBL27936 | Nc1nc(O)c2ncn(C3C=CC(P(=O)(O)O)OC3CO)c2n1 |
CHEMBL27937 | COc1cccc2c1CC(N(C)CCCc1ccccc1)CC2 |
CHEMBL27938 | Fc1ccc(CN2CCc3ccccc3C2Cn2cncn2)cc1 |
CHEMBL28026 | O=C1C2C3CCCC(CC3)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 |
CHEMBL28027 | Nc1cc(C(=O)c2ccccc2)ccc1CC(=O)[O-].[Na+] |
CHEMBL27940 | Cc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3 |
CHEMBL27941 | CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(-c3ccsc3)s2)c1 |
CHEMBL27942 | CNP1(N2CC2)=NP(N2CC2)(N2CC2)=NP(N2CC2)(N2CC2)=N1 |
CHEMBL27943 | CN(C)c1cccc2c(S(=O)(=O)NCCO)cccc12 |
CHEMBL29306 | CC/C(=C(\CC(F)(F)F)c1ccc(O)cc1)c1ccc(O)cc1 |
CHEMBL29309 | COc1ccc(CCNC(=O)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCN3CC[C@@](N)(Cc4ccccc4)CN23)cc1 |
CHEMBL29310 | CN(CCCN)CCCCCCCCN(C)CCCN |
CHEMBL29311 | NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 |
CHEMBL29312 | CC(C)(C)NC(=O)c1c(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)ccc2ccccc12 |
CHEMBL27944 | CCCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1 |
CHEMBL27945 | CCC1CCN(C)c2cc3nc(O)cc(C(F)(F)F)c3cc21 |
CHEMBL29318 | CC/C(=C(/CC(F)(F)F)c1ccc(O)cc1)c1ccc(O)cc1 |
CHEMBL29319 | O=C1NCC(O)CCN1C1OC(CO)C(O)C1O |
CHEMBL29320 | COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cncn32)c1OC |
CHEMBL29321 | C[n+]1ccn(CCOCCCl)c1/C=N/O.[Cl-] |
CHEMBL27949 | CNP1(NC)=NP(NC)(NC)=N[P@@](NC)(N2CC2)=N[P@](NC)(N2CC2)=N1 |
CHEMBL27950 | CCc1ccc(O)c(/C(=N/O)c2ccc(Cl)cc2)c1 |
CHEMBL27951 | COc1cc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2ccc(OC)cc2O)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc(OC)c1 |
CHEMBL29226 | CNCCCNCCCCCCCCNCCCNC |
CHEMBL29227 | Cc1nc2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C |
CHEMBL4435819 | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](n6c[n+](CC(=O)c7ccccc7)c7ccccc76)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2.[Br-] |
CHEMBL4435820 | COc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2cc1-c1ccc(Cl)cc1 |
CHEMBL4435821 | O=C(NCc1ncccc1F)c1cn(CCNCc2nc3ccccc3[nH]2)nc1C(F)(F)F |
CHEMBL4435822 | CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)... |
CHEMBL4435823 | CC(C)(C)OC(=O)NCCCOc1ccc(-c2noc(-c3ccc(O)cc3)n2)cc1 |
CHEMBL29229 | CCN1C(=O)CC(=O)N2N=CSC12 |
CHEMBL29230 | CC(C)CCC1(c2ccc(N)cc2)CCC(=O)NC1=O |
CHEMBL29322 | CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCON=C3c4ccccc4-c4ccccc43)C2SC1 |
CHEMBL29323 | C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cccnc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1 |
CHEMBL29324 | O=C(OCC(O)CO)c1ccc(NCCCc2ccc(Cl)cc2)cc1 |
CHEMBL29148 | Cn1cnc2c(-c3ccco3)ncnc21 |
CHEMBL29149 | CCCCCCC#CCC(=O)C=[N+]=[N-] |
CHEMBL29150 | O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1 |
CHEMBL29231 | CN(C)CC(=O)N1Cc2cccc3c2N(CC3)c2ccccc21 |
CHEMBL29232 | CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2)=NN1CC(=O)OC |
CHEMBL29237 | CCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 |
CHEMBL29239 | NCCO.O=C(O)c1cc(O)c2c(n1)-c1ccccc1SC2 |
CHEMBL29240 | Cc1ccc2c(c1CCC(=O)O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2 |
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