chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL8401 | COC(=O)C(C)(C)CCCOc1ccc(C)c(OCCCC(C)(C)C(=O)OC)c1 |
CHEMBL8403 | CC(C)c1ccc(Oc2cnc(O)nc2)cc1 |
CHEMBL8406 | N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c(Cl)c1 |
CHEMBL8153 | Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1 |
CHEMBL8240 | Cc1[nH]cnc1CN1c2ccccc2CN(Cc2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1 |
CHEMBL8086 | CCOC(=O)C(C)(C)CCCCCCOc1ccc(OCCCCCCC(C)(C)C(=O)OCC)cc1 |
CHEMBL8087 | CCCCCCCCCCCCCCCc1cccc(O)c1O |
CHEMBL8174 | COc1c2c(cc(O)c1-c1ccccc1)OCO2 |
CHEMBL8175 | CCOC(=O)c1cc(NC(=O)c2ccsc2)ccc1OCC(O)CNC(C)C |
CHEMBL8200 | CCCC(=O)Nc1ccc(C(=O)c2cccc(OC)c2)cc1 |
CHEMBL1163211 | Clc1ncnc2c1ncn2C[C@@H]1C[C@H]2CC[C@@H]1C2 |
CHEMBL8201 | NCCCNCc1ccc2ccccc2c1 |
CHEMBL8202 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1 |
CHEMBL8203 | COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CCC6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-] |
CHEMBL8283 | N=C(N)c1ccc(C(=O)Nc2cccc(CCC(=O)O)c2)cc1 |
CHEMBL8284 | CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O |
CHEMBL8494 | CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1 |
CHEMBL8495 | CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c1=O |
CHEMBL8496 | O=C(C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO |
CHEMBL8581 | Cc1c(S(=O)(=O)N[C@H]2CCN(Cc3cc4c[nH]ccc-4n3)C2=O)sc2ccc(Cl)cc12 |
CHEMBL8242 | O=C1[C@@H](NS(=O)(=O)c2cc3ccnc(Cl)c3s2)CCN1Cc1cc2c[nH]ccc-2n1 |
CHEMBL8331 | COc1cc2c(=O)c3c(NCCCN(C)C)ccc4ncn(c2cc1OC)c43 |
CHEMBL3309350 | C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]21C)CC(=O)OCCCCCN1CCOCC1 |
CHEMBL8176 | O=C1OC(=O)C23CCCC12C1CCC3O1 |
CHEMBL8177 | COC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(=O)OC)c(Br)c1 |
CHEMBL8178 | Cc1nc(O)c(N)cc1-c1ccc(-n2ccnc2)cc1 |
CHEMBL8259 | CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(=C(Cl)Cl)[C@H]2SC1.[Na+] |
CHEMBL8260 | O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 |
CHEMBL8261 | Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2cc(O)ccc21 |
CHEMBL3311514 | CC(=O)CCCN[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@... |
CHEMBL3311515 | Cc1ccc(CCCC[C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1 |
CHEMBL52 | CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 |
CHEMBL8022 | CN(C)CCNc1ccc2c(CN(CCO)CCO)nn3c4cccc(O)c4c(=O)c1c23 |
CHEMBL8024 | O=C(c1ccc(Cl)cc1)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl |
CHEMBL8497 | O=C(NCCCn1cncn1)c1cccs1 |
CHEMBL8498 | CC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12 |
CHEMBL8499 | CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3ncc[nH]3)C(CCc3ccccc3)C2)cc1 |
CHEMBL8500 | COc1cccc(Oc2cnc(O)nc2)c1 |
CHEMBL8332 | CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1 |
CHEMBL8333 | CCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12 |
CHEMBL8334 | COc1cc(CC(C)N)c(OC)cc1CCCc1ccccc1 |
CHEMBL4303145 | Oc1ccc(OC2CCCCO2)cc1 |
CHEMBL4303146 | Cc1cccc(C)c1NC(=O)N=C1CCCN1C |
CHEMBL8065 | NC1=NC(c2cccs2)Cc2ccccc21 |
CHEMBL8066 | CC12C(=O)OC(=O)C1(C)C1CCC2O1 |
CHEMBL8264 | N=C(NCCC(=O)O)NP(=O)([O-])[O-].[Na+].[Na+] |
CHEMBL8353 | CON(C)C(=O)/C=C1/C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12.[Na+] |
CHEMBL49 | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 |
CHEMBL8354 | CON(C)CCc1c[nH]c2ccccc12 |
CHEMBL3311524 | CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3o/c2=N\S(=O)(=O)c2ccccc2)[C@H]1O |
CHEMBL8025 | N#CN/C(=N\C(Cn1ccnc1)c1cc(C(F)(F)F)ccc1C(F)(F)F)Nc1ccc(Cl)cc1Cl |
CHEMBL4553717 | NC(=O)Nc1ccc(S(=O)(=O)F)cc1 |
CHEMBL4559922 | CC(C)(C)c1nn2c(=O)cc(-c3cccc(C#N)c3)[nH]c2c1-c1ccc(Cl)cc1 |
CHEMBL4559923 | Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1-c1ccc(F)cc1 |
CHEMBL4559924 | COc1ccc2c(c1)sc(=NC(=O)CSCC(=O)Nc1nccs1)n2C |
CHEMBL4559925 | COCC1(CNC(=O)NCCC2(C)OCCO2)CCC1 |
CHEMBL4559926 | O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccccc3Cl)n2)cn1)NO |
CHEMBL8112 | O=C1[C@@H](NS(=O)(=O)c2cc3nc(Cl)ccc3s2)CCN1CCNc1ccncc1 |
CHEMBL8113 | Sc1nc(-c2cc(Cl)cc(Cl)c2)c(-c2cc(Cl)cc(Cl)c2)[nH]1 |
CHEMBL8114 | COC(=O)C(C)(C)CCCOc1cccc(OCCCC(C)(C)C(=O)OC)c1[N+](=O)[O-] |
CHEMBL8115 | COc1c2c(cc(O)c1-c1cccs1)OCO2 |
CHEMBL8680 | COc1c(CC(N)C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-] |
CHEMBL8681 | O=C(O)CNC(=O)c1ccccc1[N+](=O)[O-] |
CHEMBL8682 | O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1 |
CHEMBL8683 | COc1cc2nc(N(C)C)nc(N)c2cc1OC |
CHEMBL8686 | O=C(NCCNS(=O)(=O)c1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2cc3c(cc2S(=O)(=O)N1)OCCO3 |
CHEMBL8688 | CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCN2CCCC2=O)Cc2cc3c(cc2S1(=O)=O)OCCO3 |
CHEMBL8690 | CCCCCC1CC1CC1CC1CCCCCCCC(=O)O |
CHEMBL8067 | O=C(/C=C/c1ccccc1)Oc1ccc(C(=O)/C=C/c2ccccc2)cc1 |
CHEMBL8068 | Cc1nc(O)c(C#N)cc1-c1ccc(-n2ccnc2)cc1 |
CHEMBL8069 | COc1ccc(Cl)c(C2(F)C(=O)Nc3c(C#N)cccc32)c1 |
CHEMBL8070 | CCOC(=O)C(CNC(=O)N(C)N=O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1 |
CHEMBL8157 | O=C(O)C1C2C=CC(O2)C1C(=O)O |
CHEMBL8356 | CCNC(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1 |
CHEMBL8088 | NC1=NC(c2ccc(F)cc2)Cc2ccccc21 |
CHEMBL8089 | CC1(C)CC[C@]2(C(=O)N3CCCCC3)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1 |
CHEMBL8090 | Nc1cc(C2=NOC(CNC=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl |
CHEMBL3311529 | O=C1C=CC(=O)C(CCC(=O)O)=C1 |
CHEMBL8116 | N#Cc1ccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 |
CHEMBL8205 | COC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(=O)OC)c(C(C)=O)c1 |
CHEMBL8206 | Cc1c(S(=O)(=O)N[C@H]2CCN(Cc3cc4[nH]cccc-4n3)C2=O)sc2ccc(Cl)cc12 |
CHEMBL8407 | O=S(=O)(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1 |
CHEMBL8408 | CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)O)c(-c2ccccc2)c1)C(=O)O |
CHEMBL8410 | CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NC[C@@H]3CCCO3)cnc21 |
CHEMBL457 | Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 |
CHEMBL8160 | COC(=O)C(C)(C)CCCOc1cccc(OCCCC(C)(C)C(=O)OC)c1C(C)=O |
CHEMBL8244 | S=C(Nc1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl |
CHEMBL8091 | COC(=O)c1cc(Nc2ccc(F)cc2)c(Nc2ccc(F)cc2)cc1C(=O)OC |
CHEMBL8092 | Nc1nc(O)c2nc(N)n(COCCI)c2n1 |
CHEMBL8093 | CCCOC(=O)c1cc(NC(=O)c2cccs2)ccc1OCC(O)CNC(C)(C)C |
CHEMBL8179 | Cc1cc(-c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc(C)n1 |
CHEMBL8180 | CCCCOC(=O)C(=O)/C=C1\C=C(OC)C=C(O)O1 |
CHEMBL3311542 | CCN(CC)CCOC(=O)C[C@@H](C)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]21C |
CHEMBL8208 | c1ccc2c(CNCc3c[nH]c4ccccc34)cccc2c1 |
CHEMBL8287 | N[C@H](CCC(=O)O)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12 |
CHEMBL8288 | CC(C)(C)C#CC1Cc2ccsc2C(N)=N1 |
CHEMBL8289 | Cn1c(=O)c2ccccc2n1Cc1ccccc1 |
CHEMBL8290 | O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[Na+] |
CHEMBL8582 | CCN(CC)CCNc1ccc2ncn3c4cc5c(cc4c(=O)c1c23)OCO5 |
CHEMBL8584 | COc1cc(C(=O)O)c(OC)cc1CC(C)N |
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