chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL7207 | CC(=O)Oc1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1 |
CHEMBL7292 | CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(C(=N)NN)c1)C(c1ccccc1)c1ccccc1 |
CHEMBL3310434 | COc1cc(OCc2ccccc2)c(Br)cc1/C=C1\SC(=O)N(C)C1=O |
CHEMBL7585 | CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c2[nH]ccc2c1 |
CHEMBL7586 | Nc1nc(N)c2c(n1)CCC(Cc1ccsc1)C2 |
CHEMBL7587 | CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3c(c2)CCCC3)C(=O)N(C)C2CCCC2)cc1 |
CHEMBL7318 | COc1ccc2[nH]c(-c3ccccc3)c(CCN(C)C)c2c1 |
CHEMBL3310580 | Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1 |
CHEMBL3310586 | Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)NC1CCCCC1 |
CHEMBL7657 | Oc1cc2c(cc1CCCNc1ccccc1)OCC2 |
CHEMBL7658 | CCOC(=O)C1=C(O)C(=O)N(Cc2cccc3ccccc23)C1 |
CHEMBL7659 | COCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1 |
CHEMBL7660 | O=C1CCN(c2ccccc2)N1 |
CHEMBL7333 | CCCCCCCC(=O)c1c(O)cc(C)oc1=O |
CHEMBL7334 | Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1O |
CHEMBL7335 | O=C(N[C@@H](CS)C(=O)O)c1ccccc1Br |
CHEMBL7275 | Nc1nc(N)c2cc(C=O)ccc2n1 |
CHEMBL7004 | Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 |
CHEMBL7005 | CC1(C)N=C(N)N=C(N)N1c1ccc(F)cc1 |
CHEMBL7007 | C=C1[C@H](CCCC)[C@H]1CC(=O)[O-].[Na+] |
CHEMBL7008 | CC(C)(C)OC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1 |
CHEMBL3310754 | NC1CCCn2nc(COc3ccccc3)cc21 |
CHEMBL3310763 | Fc1ccc(CNC2CCCn3nc(COc4ccccc4)cc32)cc1 |
CHEMBL7293 | CN(C)c1ncnc2c1ncn2Cc1cccc(O)c1 |
CHEMBL7296 | COc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1 |
CHEMBL7029 | C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 |
CHEMBL7030 | CNC1CC2CCC1(C)C2(C)C |
CHEMBL3310443 | CCCCOc1cc(OC)c(/C=C2\SC(=O)N(C(C)C)C2=O)cc1Br |
CHEMBL3310453 | C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)c(OC)cc1O |
CHEMBL7319 | Nc1nc(O)c2ncn(CCCCCCP(=O)(O)CP(=O)(O)O)c2n1 |
CHEMBL7320 | COc1ccc(CCNCC(O)COC(=O)c2cccc(F)c2)cc1OC |
CHEMBL7322 | COc1ccc(CCNCC(O)C(=O)Oc2ccccc2C)cc1OC |
CHEMBL7407 | COC(=O)c1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL3310599 | COc1ccc(N(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC |
CHEMBL7069 | CCC(CC)OC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2 |
CHEMBL7070 | Cc1cccc(N2C(N)=NC(N)=NC2(C)C)c1 |
CHEMBL7071 | CNc1ncnc2c1ncn2Cc1ccc(F)cc1 |
CHEMBL7072 | CNc1ncnc2c1ncn2Cc1ccc([N+](=O)[O-])cc1 |
CHEMBL3310693 | C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(Cl)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL7009 | COC(=O)c1ncn2c1CN(C)C(=O)c1ccccc1-2 |
CHEMBL7010 | CCNC1C2CCC(C2)C1c1ccccc1 |
CHEMBL7096 | Cc1c([N+](=O)[O-])oc2ccccc12 |
CHEMBL7097 | COC(=O)c1cccc(OCCCOc2cc3c(cc2O)CCO3)c1 |
CHEMBL7098 | Cn1c2ccccc2n2c(=O)c(-c3ccco3)nnc12 |
CHEMBL3310767 | c1ccc(OCc2cc3n(n2)CCCC3NCc2ccncc2)cc1 |
CHEMBL7032 | COc1ccc2c(c1O)-c1cc(O)cc3c1C(C2)N(C(=O)CN(CCCl)CCCl)CC3 |
CHEMBL7118 | N#Cc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL7120 | Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(I)=C/Cn2oc(=O)[nH]c2=O)c1 |
CHEMBL3310459 | Cc1cc(/C=C2/SC(=S)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 |
CHEMBL7408 | CN1C(=O)c2cccnc2NC1c1cccnc1 |
CHEMBL7409 | O=C(c1cc2ccccc2[nH]1)c1cc2cc(OC(=O)c3ccccc3Oc3ccccc3)ccc2[nH]1 |
CHEMBL7411 | COc1cccc(CC(=O)Oc2ccc3[nH]c(C(=O)c4cc5ccccc5[nH]4)cc3c2)c1 |
CHEMBL3310601 | COc1ccc(C(C#N)(CCCN2CCCCC2)C(C)C)cc1OC |
CHEMBL3310610 | COc1ccc(CCN(C)CCCC(C)(C#N)c2ccc(OC)c(OC)c2)cc1OC |
CHEMBL7165 | CC[C@]1(F)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)ccc3nc2-1 |
CHEMBL7166 | CCn1cc(CCN(C)C)c2cc(OC)ccc21 |
CHEMBL7167 | Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(=C/Cn2oc(=O)[nH]c2=O)C(C)(C)C)c1 |
CHEMBL7168 | N=C(N)NCCC[C@H](NC(=O)c1ccccc1Br)C(=O)O |
CHEMBL7169 | Oc1ccc2c(c1O)CCC[C@@H]2C1=NCCN1 |
CHEMBL3310705 | COC(=O)C(CC1=C(c2ccccc2)CC(C)(C)ON1C(C)=O)C(=O)OC |
CHEMBL7099 | Oc1cc2c(cc1Sc1ccccn1)OCC2 |
CHEMBL7100 | NC(=O)CC[C@H](NC(=O)c1ccccc1Br)C(=O)O |
CHEMBL7101 | Nc1nc(O)c2c(Cl)cccc2n1 |
CHEMBL7189 | Nc1nc(N)c2c(Cl)c(NC(=O)COc3ccc4ccccc4c3)ccc2n1 |
CHEMBL1163162 | O=C(O)c1csc(=S)s1 |
CHEMBL7190 | C/C(=C\CC1SC(=O)NC1=O)c1cccc(OCc2nc(-c3ccccc3)oc2C)c1 |
CHEMBL3310777 | N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1-c1ccc(O)cc1 |
CHEMBL3310787 | N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1[C@H]1C[C@@H]1CO |
CHEMBL7121 | CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@H]3O |
CHEMBL7122 | CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)NC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL1163161 | O=C(CCCCCCOc1ccc(-c2cc(=S)ss2)cc1)NO |
CHEMBL7123 | OCCCc1cc2c(cc1O)CCO2 |
CHEMBL7209 | CC(C)NCC(O)COc1ccc(CCCOCC2CCC2)cc1.O=C(O)C(=O)O |
CHEMBL7211 | CCCc1cc(=O)oc2c(C(=O)[C@@H](C)[C@H](C)O)c(O)c3c(c12)OC(C)(C)C=C3 |
CHEMBL3310465 | Cc1cc(/C=C2/S/C(=N/c3ccc(Br)cc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 |
CHEMBL7496 | O=C(c1cc2ccccc2[nH]1)c1cc2cc(OC(=O)C3CCC3)ccc2[nH]1 |
CHEMBL7497 | CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1 |
CHEMBL7498 | CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(Oc2ccc(C)cc2)c1 |
CHEMBL7499 | NS(=O)(=O)c1ccc(/C=C/c2ccc(O)cc2)cc1 |
CHEMBL7500 | CN(C)c1ccc(/C=C/c2ccc(S(N)(=O)=O)cc2)cc1 |
CHEMBL3310614 | COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C2CCCCC2)cc1OC |
CHEMBL7170 | Nc1nc(N)c2c(n1)CCC(CC1CCCO1)C2 |
CHEMBL426 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 |
CHEMBL7256 | COc1c(C)cc(C(=O)N2CCN(c3ncccc3NC(C)C)CC2)cc1C |
CHEMBL7257 | COc1ccc2[nH]cc(CCN(C)C)c2c1 |
CHEMBL7258 | O=[N+]([O-])c1cc2c(ccc3cc(O)ccc32)o1 |
CHEMBL7259 | COc1ccccc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL7191 | CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccccc2)cc1 |
CHEMBL7192 | CCC(c1ccc(O)cc1)C(CCF)c1ccc(O)cc1 |
CHEMBL1163163 | Cc1ccc2[nH]c3c(c2c1)CCN(CCN)C3c1cccc(O)c1.Cl |
CHEMBL7276 | O=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1ccccc1 |
CHEMBL7278 | Oc1ccc(C2(O)CCCNC2)cc1O |
CHEMBL7279 | O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1Br |
CHEMBL3310789 | N#Cc1c(O)nc(SCc2ccccc2)nc1C1CC1 |
CHEMBL7212 | COc1ccc2c(c1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)COC2(C)C |
CHEMBL7213 | Cc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(C)(=O)=O)C(c2ccccc2)c2ccccc2)ccc1CN |
CHEMBL7297 | O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO)c1ccccc1Br |
CHEMBL7298 | CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccccc2C1=O |
CHEMBL3310470 | Cc1cc(/C=C2/S/C(=N/c3cccc(Br)c3)NC2=O)c(C)n1C1CCCCC1 |
CHEMBL7588 | CN(C)CCCn1cc(C2=C(c3cn(CCOCCO)c4ccccc34)C(=O)NC2=O)c2ccccc21 |
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