chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL17241 | CCC(C)C(N)C(=O)NC1CC(O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O |
CHEMBL17242 | COc1ccccc1/C=C/CC(=O)NCCCCCCCCC(=O)O |
CHEMBL17317 | O=C(O)CCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1 |
CHEMBL17318 | O=C(O)CCCCCCCNC(=O)c1ccccc1OC(F)(F)F |
CHEMBL17835 | C=CC(C)(C)c1c(C2=C(O)C(O)=C(c3cn(C)c4c(CC=C(C)C)cccc34)C(=O)C2=O)c2ccccc2n1C |
CHEMBL17836 | CCCCS(=O)(=O)Nc1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL17837 | CC(=O)N1NC(C)N(C(C)=O)NC1C |
CHEMBL17513 | NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)cc1 |
CHEMBL3310012 | Cc1ccc([C@@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccncc2)cc1 |
CHEMBL18211 | CC1(c2ccccc2)OC(/C=C/c2ccc(C#N)cc2)=CC1=O |
CHEMBL17868 | O=S(=O)(Nc1cccc(OCc2nc3ccccc3s2)c1)C(F)(F)F |
CHEMBL17870 | CCCCCCC(C(C)O)n1cnc(C(N)=O)c1N |
CHEMBL17872 | CCCN(CCC)CCc1c(Cl)cc(O)c2nc(O)sc12 |
CHEMBL17873 | Nc1nc(N)c2c(CNc3ccc(Cl)c(Cl)c3)c[nH]c2n1 |
CHEMBL18171 | CC1(C)OC(/C=C/c2cnccn2)=CC1=O |
CHEMBL18172 | CCCCCCC(C(C)O)n1cnc(C(=O)NCc2ccccc2)c1 |
CHEMBL17894 | NC1C(OCc2ccccc2)OC(CO)C(OCc2ccccc2)C1N |
CHEMBL17895 | CC1(C)OC(/C=C/c2ccsc2)=CC1=O |
CHEMBL17896 | COc1cc(C(C)=O)ccc1OCCCN1CCC(CC(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
CHEMBL17558 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc([C@H](N)CC(N)=O)cc4)C3)[C@H](C)[C@H]12 |
CHEMBL17559 | O=c1[nH]c(=O)n(COCCO)cc1I |
CHEMBL17560 | OCCCCCCCCCC(Br)CCO |
CHEMBL17562 | O=C1O[C@H](CO)CN1n1cccc1 |
CHEMBL17564 | C |
CHEMBL3310146 | O=C(Cc1ccccc1Cl)Nc1onc(-c2ccc(F)cc2F)c1-c1ccncn1 |
CHEMBL17577 | CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O |
CHEMBL4543435 | Cc1ccc(CSc2n[nH]c(=O)n2C2CC3C=CC2C3)cc1 |
CHEMBL17579 | CC(C)(C)c1ccc(CC2=NOS(=O)N2)cc1 |
CHEMBL17580 | N=C(N)c1ccc(CNC(=O)C2CCC=C2C(=O)N2CCc3ccccc32)cc1 |
CHEMBL17581 | COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]1CO[C@@H]2[C@H]1CO |
CHEMBL17669 | O=C1NC(=O)C(Cc2ccc3c(c2)CC[C@H](Cc2ccccc2)O3)S1 |
CHEMBL17961 | O=S(=O)(NCCc1cccc(OCc2ccc3ccccc3n2)c1)C(F)(F)F |
CHEMBL17962 | N[C@@H](Cc1c[nH]cn1)C(=O)O |
CHEMBL17964 | CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1.[I-] |
CHEMBL17966 | CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1.[Br-] |
CHEMBL18057 | O=C(CCc1cc(O)cc(O)c1)NCCCNC(=O)CCc1cc(O)cc(O)c1 |
CHEMBL17897 | CCN(CC)c1nc(C)nc2c1sc(=O)n2-c1c(C)cc(C)cc1C |
CHEMBL4543439 | CS(=O)(=O)NC(=O)CSCc1ccc(Cl)c(Cl)c1 |
CHEMBL4543440 | O=C(COc1cc(Cl)cc(Cl)c1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1 |
CHEMBL4543441 | CCOCCCNC(=O)c1csc(Nc2ccc(Cl)c(Cl)c2)n1 |
CHEMBL4543442 | CC(=O)O[C@H]1C[C@@H](O[C@@H]2C(C)O[C@H](O[C@@H]3C(C)O[C@@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)C[C@@H]3O)C[C@@H]2O)OC(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
CHEMBL4543443 | CCc1cnn2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4)c3)ccnc12 |
CHEMBL17987 | O=C(NCCCCNc1c2ccccc2nc2ccccc12)c1ccc(N(CCCl)CCCl)cc1 |
CHEMBL17988 | CC(C)CS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[Na+] |
CHEMBL3310108 | O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
CHEMBL17645 | Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 |
CHEMBL17646 | N=C(N)c1ccc(CNC(=O)C2CCC=C2C(=O)NCc2ccccc2)cc1 |
CHEMBL17647 | COC(=O)/C=C/c1ccc(OC)c(OC)c1 |
CHEMBL17648 | CN1CCC(c2ccccn2)CC1 |
CHEMBL4543454 | O=C(c1ccc(CN2CCCC2)cc1)N1CCOCC1 |
CHEMBL4543455 | CCCCCCCCCCN(CCO)Cc1nc(-c2ccccc2)no1 |
CHEMBL17649 | CN(C)S(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1Oc1ccccc1.[K+] |
CHEMBL17670 | CC1(C)OC(/C=C/c2ccc(C#N)cc2)=CC1=O |
CHEMBL17671 | CN1CCN(CC(=O)N2c3ccccc3NC(=O)c3cscc32)CC1 |
CHEMBL17672 | CC(C)=CCOC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 |
CHEMBL17674 | CC1=NN(C(=O)Nc2cccc(C)c2)C(C)=NN1C(=O)Nc1cccc(C)c1 |
CHEMBL17756 | CSc1ccc(/C=C/C2=CC(=O)C(C)(C)O2)cc1 |
CHEMBL597 | Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 |
CHEMBL18060 | CCOCCn1c(N2CCN(CC)CC2)nc2ccccc21 |
CHEMBL18061 | O=C(O)CS(=O)(=O)Nc1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL18150 | CCS(=O)(=O)Nc1ccc2ccc(OCc3nc4ccccc4s3)cc2c1 |
CHEMBL18081 | c1cc(OCc2ccc3ccccc3n2)cc(OCc2nn[nH]n2)c1 |
CHEMBL18083 | CCNCCCNCCCNCCCCNCCCNCCCNCC |
CHEMBL18084 | CO/N=C(/Cl)C1=CC2CCN(C1)C2 |
CHEMBL17735 | N=C(N)[C@H]1CC[C@H](CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)C(c4ccccc4)c4ccccc4)CC(=O)N32)CC1 |
CHEMBL17736 | Nc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 |
CHEMBL17737 | CCCCCCCCCCCCN1CCC(C(C)CO)CC1 |
CHEMBL17738 | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C |
CHEMBL17739 | NS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(F)cc2)cc1 |
CHEMBL17882 | CCCCCCCCNC[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1.O=C(O)C(F)(F)F |
CHEMBL17757 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)CCC(=O)NO |
CHEMBL17758 | CC1(c2ccccc2)OC(/C=C/c2ccccn2)=CC1=O |
CHEMBL17759 | CC(=O)c1cccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 |
CHEMBL17760 | c1ncc(CN2CCCNCCNCCCNCC2)cc1CN1CCCNCCNCCCNCC1 |
CHEMBL18134 | C[S+]([O-])c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL18151 | CCCN1CCN(c2nc3ccccc3n2CCOCC)CC1 |
CHEMBL18153 | Cc1c(C)c2ccc(OCc3ccccn3)cc2oc1=O |
CHEMBL18154 | c1ccc2c(CN3CCCNCCNCCCNCC3)cc(CN3CCCNCCNCCCNCC3)nc2c1 |
CHEMBL18155 | Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1 |
CHEMBL18085 | c1ccc2sc(COc3ccc(OCCCc4nnn[nH]4)cc3)nc2c1 |
CHEMBL18086 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCCS(=O)(=O)C1 |
CHEMBL18087 | CCCCCCCCNC(=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 |
CHEMBL18088 | C1CCN(CCSSCCN2CCCCC2)CC1 |
CHEMBL18173 | CCC(C)N(c1nc(C)nc2c1sc(=S)n2-c1ccc(C(C)C)cc1Br)C(C)CC |
CHEMBL18174 | c1ccc2c(c1)CCCc1c[nH]nc1-2 |
CHEMBL4543493 | CCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O |
CHEMBL18177 | c1ccc2nc(COc3ccc(CCc4nnn[nH]4)cc3)ccc2c1 |
CHEMBL17740 | c1ccc(CNCCc2c[nH]cn2)cc1 |
CHEMBL17822 | CCCCCCC(C(C)O)n1cnc2c(N)cccc21 |
CHEMBL17823 | CCCC1=NN(C(=O)Nc2ccccc2)C(CCC)=NN1C(=O)Nc1ccccc1 |
CHEMBL4543515 | OC(CN1CCCCC1)Cn1c2ccc(Br)cc2c2cc(Br)cc(Br)c21 |
CHEMBL4543516 | CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC(C(F)(F)F)NC2 |
CHEMBL4543517 | CCc1cc(C(=O)NC2(C(N)=O)CCCC2)cc(=O)[nH]1 |
CHEMBL18135 | CC(=O)c1ccc(N(CCCl)CCCl)cc1 |
CHEMBL18136 | N/C(=N\O)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)CC1 |
CHEMBL18137 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(C(N)C(N)=O)cc4)C3)[C@H](C)[C@H]12 |
CHEMBL18138 | CC(=O)Nc1cnc(S(=O)(=O)N[C@@H](CNC(=O)CC2CC(c3ccc(C(=N)N)cc3)=NO2)C(=O)O)s1.O=C(O)C(F)(F)F |
CHEMBL17853 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CO[C@H]2CCS(=O)(=O)[C@H]2C1 |
CHEMBL17875 | Nc1ncnc2c1ncn2C1C=CC(O)C1 |
CHEMBL17876 | C=CCOCCn1c(N2CCN(C)CC2)nc2ccccc21 |
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