chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL440 | C=CCC1(C(C)CCC)C(=O)N=C(S)NC1=O |
CHEMBL7201 | CN(C(=O)[C@H](CC#Cc1c[nH]cn1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 |
CHEMBL1163164 | OCC1CC2CC1C(n1cnc3c(Cl)ncnc31)C2 |
CHEMBL7287 | CCOc1ccccc1N1CCN(C(=O)c2cc(C)c(OC)c(C)c2)CC1 |
CHEMBL3310387 | Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)NCc1ccccc1 |
CHEMBL3310397 | N#Cc1cnc(-c2nc(CC(=O)N[C@@H](CO)c3ccccc3)cs2)c(O)c1 |
CHEMBL6951 | O=C(OC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@@H]21)c1ccccc1 |
CHEMBL6952 | COc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc(/C(C)=C/Cn2oc(=O)[nH]c2=O)c1 |
CHEMBL6954 | CN1CCCN=C1S |
CHEMBL3310546 | CC(C)Cn1c(=O)c2c3c(cnc2n(CC(C)C)c1=O)C(=O)C1=C(C3=O)C2CCC1C2 |
CHEMBL7510 | CC(=O)OC(C(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1ccccc1 |
CHEMBL7511 | Nc1nc2ccc(Cl)cc2c2nc(C3CCCO3)nn12 |
CHEMBL7512 | COc1cc2cc([N+](=O)[O-])oc2c2ccccc12 |
CHEMBL7656 | CN(C(=O)[C@H](Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 |
CHEMBL46 | Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O |
CHEMBL3310650 | CNS(=O)(=O)c1cc(S(=O)(=O)NC)c2ccc(C)nc2c1O |
CHEMBL6998 | CC(C)(C)NCC(O)COC(=O)C(c1ccccc1)c1ccccc1 |
CHEMBL6999 | CC(C)(C)NCC(O)COC(=O)c1ccc([N+](=O)[O-])cc1 |
CHEMBL7000 | Nc1nc(O)c2cc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)ccc2n1 |
CHEMBL7002 | CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1 |
CHEMBL7003 | NC(=O)[C@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H]1CCC(=O)N1 |
CHEMBL7288 | COc1cc(CC(=O)O)ccc1-c1ccc(Cl)cc1 |
CHEMBL7289 | CC1(C)CCc2cc3c(C(F)(F)F)cc(=O)oc3cc2N1 |
CHEMBL7290 | CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc([N+](=O)[O-])cc2C1=O |
CHEMBL7291 | OCCNc1ncnc2c1ncn2Cc1ccccc1 |
CHEMBL7023 | CC(C)Nc1ccccc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL7024 | CC(C)(C)NCC(O)COC(=O)c1ccccc1F |
CHEMBL3310403 | Cc1sc(-c2ncc(C#N)c(C)c2O)nc1CC(=O)NCCc1ccccn1 |
CHEMBL7043 | CC(C)NCC(O)COc1ccc(CCSCC2CCC2)cc1 |
CHEMBL7044 | CCOC(=O)c1cc2ccccn2/c(=N/c2ccc(Br)cc2)n1 |
CHEMBL7136 | CC(=O)Nc1nc(O)c2cc(S(=O)(=O)c3ccc4ccccc4c3)ccc2n1 |
CHEMBL7137 | COc1cc2cc3c(O)ncnc3nc2cc1OC |
CHEMBL3310551 | Cn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)C1=C(C3=O)C2CCC1CC2 |
CHEMBL7514 | CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O |
CHEMBL7515 | CCCCN(CCCC)CCC(O)c1c2ccccc2nc2ccccc12 |
CHEMBL7516 | Cc1cccc(Cn2cnc3c(N(C)C)ncnc32)c1 |
CHEMBL7517 | Oc1cc2c(cc1Sc1ccncc1)OCC2 |
CHEMBL7518 | CC[C@H](C)[C@H](NC(=O)c1ccccc1Br)C(=O)O |
CHEMBL7599 | CCCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1 |
CHEMBL3310652 | CCN(CC)S(=O)(=O)c1cc(S(=O)(=O)N(CC)CC)c2ccc(C)nc2c1O |
CHEMBL7087 | NCCc1ccc(S(N)(=O)=O)cc1 |
CHEMBL7088 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL7089 | CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C[C@H]1C |
CHEMBL7090 | CCOC(=O)CCC(NC(=O)c1ccc2nc(N)nc(N)c2c1C)C(=O)OCC |
CHEMBL7091 | CC1CCc2nc(N)nc(N)c2C1 |
CHEMBL7092 | Nc1ccc(S(N)(=O)=O)cc1Cl |
CHEMBL7093 | C/C(=C\CC1SC(=O)NC1=O)c1cccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)c1 |
CHEMBL7025 | Oc1[nH]c(Br)nc2nncc1-2 |
CHEMBL7026 | O=C1OC(=O)[C@H]2[C@@H]3C[C@H](COC(=O)[C@@H]4C[C@H]4c4ccccc4)[C@@H](O3)[C@@H]12 |
CHEMBL7027 | O=C(c1cc2ccccc2[nH]1)c1cc2cc(OC(=O)C(c3ccccc3)c3ccccc3)ccc2[nH]1 |
CHEMBL7113 | Oc1c(-c2ccccc2)nnc2nc3ccccc3n12 |
CHEMBL7114 | O=C(c1cc2ccccc2[nH]1)c1cc2cc(OC(=O)C3CC3)ccc2[nH]1 |
CHEMBL3310405 | CCNC(=O)Cc1nc(-c2ncc(C#N)c(C)c2O)sc1C |
CHEMBL3310414 | COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N2CCOCC2)c1=O |
CHEMBL7139 | COc1ccc(OC)c(CN2CCc3nc(N)nc(N)c3C2)c1 |
CHEMBL7140 | O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1Br |
CHEMBL7141 | CN(C)c1ncnc2c1ncn2Cc1cccc(F)c1 |
CHEMBL7224 | CCOC(=O)C1=C(O)C(=O)N(C2c3ccccc3-c3ccccc32)C1 |
CHEMBL3310561 | CC(C)C1CCc2ncc3c(c2C1=O)C(=O)C1=C(C3=O)C2CCC1C2 |
CHEMBL3310562 | CC(C)C1CCC(=O)c2c1ncc1c2C(=O)C2=C(C1=O)C1CCC2C1 |
CHEMBL7336 | CC(C)(C)NCC(O)COC(=O)c1ccncc1 |
CHEMBL7337 | Cc1ccccc1C(=O)OCC(O)CNC(C)(C)C |
CHEMBL7338 | COc1ccc2[nH]c(C(=O)c3cc4cc(OC)ccc4[nH]3)cc2c1 |
CHEMBL7339 | COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)coc2c1 |
CHEMBL7420 | CCOC(=O)c1ccc(NC(=O)Nc2cccc3c2OC(C)(C)CC3(C)C)cc1 |
CHEMBL3310661 | CNS(=O)(=O)c1cc(S(=O)(=O)NC)c2ccc(C)nc2c1OC |
CHEMBL3310668 | COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1ccc(C#N)cc1 |
CHEMBL7182 | CC(C)(C)NCC(O)COC(=O)CCCc1ccccc1 |
CHEMBL7183 | CCOC(=O)C1=C(O)C(=O)N(Cc2ccc(Cl)cc2)C1 |
CHEMBL7185 | N[C@@H]1CCc2cc(O)c(O)cc2[C@H]1O |
CHEMBL7186 | Oc1ccc2c(c1O)CCCC2C1=NCCN1 |
CHEMBL7187 | CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)[C@@H]3O |
CHEMBL3310737 | CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O |
CHEMBL7116 | COc1ccc2oc(-c3ccc([N+](=O)[O-])o3)cc2c1 |
CHEMBL7203 | CCC(c1ccc(O)cc1)C(CCCl)c1ccc(O)cc1 |
CHEMBL7204 | NNc1ccc(S(N)(=O)=O)cc1 |
CHEMBL3310421 | Cc1ccn2c(C(=O)NCc3ccccc3)nnc2c1 |
CHEMBL3310427 | COc1cc(O)c(Br)cc1/C=C1\SC(=O)NC1=O |
CHEMBL3310429 | C=CCOc1cc(OC)c(/C=C2\SC(=O)NC2=O)cc1Br |
CHEMBL7225 | CN[C@@H]1C(O)[C@@H](OC2[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3NO)C(N)C[C@H]2N)OC[C@H]1O |
CHEMBL7226 | CSCC[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL7227 | COc1cccc2cc3cc([N+](=O)[O-])oc3cc12 |
CHEMBL7228 | COc1ccc2[nH]c3c(c2c1)C(CN(C)C)CCC3 |
CHEMBL7583 | c1ccc(Cn2cnc3c(NC4CC4)ncnc32)cc1 |
CHEMBL3310570 | O=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])c[nH]1 |
CHEMBL3310577 | O=C(NNC(=S)NC1CCCCC1)c1cc([N+](=O)[O-])c[nH]1 |
CHEMBL7421 | CC[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC |
CHEMBL7422 | Cc1c(C(=O)NC(CCC(=O)O)C(=O)O)ccc2nc(N)nc(N)c12 |
CHEMBL7424 | CCCCCCCCCCCc1cc(O)cc(=O)o1 |
CHEMBL7426 | Oc1[nH]c(Br)nc2nnc(Br)c1-2 |
CHEMBL3310676 | COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cncnc1 |
CHEMBL3310685 | COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)N(O)c1ccccc1 |
CHEMBL7270 | CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)C(C)(C)C3=O |
CHEMBL7271 | CCc1nnc2c(NC3CCCC3)nc3ccccc3n12 |
CHEMBL7272 | CCOC(=O)CCC(NC(=O)c1ccc2nc(N)nc(N)c2c1)C(=O)OCC |
CHEMBL7273 | Oc1cc2c(cc1CCCSc1ccccc1)OCC2 |
CHEMBL7274 | COc1ccc2c(c1)CCC(CN1CCC(c3ccccc3)CC1)C2=O |
CHEMBL3310742 | COc1ccccc1C1(C)CCn2nc(COc3ccccc3)cc2C1=O |
CHEMBL7205 | Cc1oc(-c2ccc(OC(F)(F)F)cc2)nc1COc1cccc(C(C)CCn2oc(=O)[nH]c2=O)c1 |
CHEMBL7206 | COc1ccc2c(c1O)-c1cccc3c1C(C2)N(CCOCCCl)CC3 |
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