smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(CCCNC(=O)c1cccs1)Nc1cn[nH]c1 | {
"ESOL (logS)": -6.5642264,
"LogP": 1.6199,
"Molecular Weight": 278.33700000000005,
"QED": 0.7016552056442273
} | C12H14N4O2S | ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1Cl | {
"ESOL (logS)": -9.507815400000002,
"LogP": 3.168400000000002,
"Molecular Weight": 476.40700000000015,
"QED": 0.3242127192172695
} | C18H19Cl2N3O4S2 | ['[16*]c1ccc(Cl)c(S(=O)(=O)/N=C(\\S)NC)c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)c(S(=O)(=O)/N=C(\\S)NC)c1', ['8', '16']]] |
COC(=O)CCn1c(CCO)nc2cc(OC)ccc21 | {
"ESOL (logS)": -6.263473599999999,
"LogP": 1.1427999999999996,
"Molecular Weight": 278.30800000000005,
"QED": 0.8021630316381503
} | C14H18N2O4 | ['[3*]OC', '[1*]C(=O)CC[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', '[8*]CCO', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[9*]n1c([14*])nc2cc([16*])ccc21', ['3', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '9']], ['[8*]CCO', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '14']]] |
CC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1 | {
"ESOL (logS)": -10.773707600000003,
"LogP": 5.462600000000005,
"Molecular Weight": 588.1080000000001,
"QED": 0.31018671032850165
} | C32H34ClN5O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([16*])c(=O)c2ccc(Cl)cc21', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5',... |
O=C(c1ccccc1Cl)N1CCN(Cc2cccnc2)CC1 | {
"ESOL (logS)": -5.516574800000001,
"LogP": 2.6930000000000005,
"Molecular Weight": 315.80400000000003,
"QED": 0.8735380708038134
} | C17H18ClN3O | ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1cc(C)n(NC(=O)CCn2nnc3ccccc32)c(=O)c1 | {
"ESOL (logS)": -5.131590200000001,
"LogP": 1.3702399999999997,
"Molecular Weight": 311.3450000000001,
"QED": 0.7887494458717855
} | C16H17N5O2 | ['[8*]CCC(=O)Nn1c(C)cc(C)cc1=O', '[9*]n1nnc2ccccc21'] | [['[8*]CCC(=O)Nn1c(C)cc(C)cc1=O', '[9*]n1nnc2ccccc21', ['8', '9']]] |
Cn1ccnc1CN(C(=O)c1cnn(-c2ccccc2)c1)C1CC1 | {
"ESOL (logS)": -6.721258800000001,
"LogP": 2.4106000000000005,
"Molecular Weight": 321.3840000000001,
"QED": 0.7249749275663047
} | C18H19N5O | ['[14*]c1nccn1C', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
CC(=O)NCCc1ccc(-c2csc(-c3ccccn3)n2)cc1 | {
"ESOL (logS)": -7.452151200000001,
"LogP": 3.5507000000000017,
"Molecular Weight": 323.421,
"QED": 0.7810114258047489
} | C18H17N3OS | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(-c2nnc(SCC(=O)NCc3cccs3)n2C)cc1 | {
"ESOL (logS)": -8.679085200000001,
"LogP": 2.960700000000001,
"Molecular Weight": 374.49100000000004,
"QED": 0.6440947490686042
} | C17H18N4O2S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccc([... |
Cc1csc(COC(=O)c2cn(C)nc2C(C)(C)C)n1 | {
"ESOL (logS)": -5.271928000000001,
"LogP": 2.839520000000001,
"Molecular Weight": 293.39200000000005,
"QED": 0.8165417125142506
} | C14H19N3O2S | ['[14*]c1nc(C)cs1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
CNC(=O)CN1CC(C)Nc2cc3c(cc21)CCCC3 | {
"ESOL (logS)": -3.90199,
"LogP": 1.9317999999999997,
"Molecular Weight": 273.38000000000005,
"QED": 0.8652061816751596
} | C16H23N3O | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N1CC(C)Nc2cc3c(cc21)CCCC3'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)Nc2cc3c(cc21)CCCC3', ['4', '5']]] |
O=C(Nc1ccccc1C(=O)NC1CC1)c1cc(=O)c2ccccc2o1 | {
"ESOL (logS)": -6.414444600000001,
"LogP": 2.937500000000001,
"Molecular Weight": 348.35800000000006,
"QED": 0.7586434398596701
} | C20H16N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[14*]c1cc(=O)c2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CN(CCNC(=O)c1cccc(-n2cccn2)n1)C(=O)OC(C)(C)C | {
"ESOL (logS)": -6.393818600000001,
"LogP": 1.863999999999999,
"Molecular Weight": 345.4030000000002,
"QED": 0.8933394724284353
} | C17H23N5O3 | ['[5*]N([5*])C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[9*]n1cccn1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ... |
CCc1cc(=O)[nH]c2cc(NC(=O)CCC(=O)c3ccccc3)ccc12 | {
"ESOL (logS)": -8.4361154,
"LogP": 3.6921000000000026,
"Molecular Weight": 348.402,
"QED": 0.6668654407674002
} | C21H20N2O3 | ['[8*]CC', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CC', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', ['8', '16']]] |
Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(F)cc3)C2)cc1C | {
"ESOL (logS)": -5.994699000000002,
"LogP": 4.223040000000004,
"Molecular Weight": 367.4490000000001,
"QED": 0.7981577453774139
} | C20H18FN3OS | ['[13*]C1CC(c2ccc(C)c(C)c2)=NN1C1=NC(=O)CS1', '[16*]c1ccc(F)cc1'] | [['[13*]C1CC(c2ccc(C)c(C)c2)=NN1C1=NC(=O)CS1', '[16*]c1ccc(F)cc1', ['13', '16']]] |
O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(/c1ncc[nH]1)c1ccc(F)cc1F | {
"ESOL (logS)": -9.3275386,
"LogP": 4.062500000000003,
"Molecular Weight": 486.4780000000002,
"QED": 0.3084516201060627
} | C27H20F2N4O3 | ['[7*]=C1C(=O)Nc2ccc([16*])cc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])CO', '[16*]c1ccccc1', '[7*]=C(c1ncc[nH]1)c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[7*]=C1C(=O)Nc2ccc([16*])cc21', ['6', '16']], ['[7*]=C1C(=O)Nc2ccc([16*])cc21', '[7*]=C(c1ncc[nH]1)c1ccc(F)cc1F', ['7', '7']], ['[4*][C@@H]([8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)C1(C)SC(N[C@@H](C)c2ccccc2)=NC1=O | {
"ESOL (logS)": -5.639930000000001,
"LogP": 3.3813000000000013,
"Molecular Weight": 276.4050000000001,
"QED": 0.919856505518284
} | C15H20N2OS | ['[8*]C(C)C', '[5*]NC1=NC(=O)C([13*])(C)S1', '[4*][C@H]([8*])C', '[16*]c1ccccc1'] | [['[4*][C@H]([8*])C', '[5*]NC1=NC(=O)C([13*])(C)S1', ['4', '5']], ['[8*]C(C)C', '[5*]NC1=NC(=O)C([13*])(C)S1', ['8', '13']], ['[4*][C@H]([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(=O)n(Cc2ccccc2)n1 | {
"ESOL (logS)": -7.654372800000002,
"LogP": 4.216100000000003,
"Molecular Weight": 407.7790000000001,
"QED": 0.7040810095011418
} | C19H13ClF3N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F', '[9*]n1nc([14*])ccc1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=C1CCC[C@@H]2Nc3ccccc3[C@]12CCNS(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.531049400000004,
"LogP": 4.4806000000000035,
"Molecular Weight": 402.9470000000001,
"QED": 0.7246546900319376
} | C21H23ClN2O2S | ['[15*][C@@]12C(=C)CCC[C@@H]1Nc1ccccc12', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[4*]CC[8*]', '[15*][C@@]12C(=C)CCC[C@@H]1Nc1ccccc12', ['8', '15']]] |
COc1cccc(OS(=O)(=O)c2ccc(OC(C)C)c(C)c2)c1 | {
"ESOL (logS)": -8.2776034,
"LogP": 3.5585200000000023,
"Molecular Weight": 336.40900000000005,
"QED": 0.7549108214292116
} | C17H20O5S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]OS(=O)(=O)c1ccc([16*])c(C)c1', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OS(=O)(=O)c1ccc([16*])c(C)c1', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[3*]OS(=O)(=O)c1ccc([16*])c(C)c1', ['3', '16']]] |
COc1cc(C(=O)OCC(=O)NC(C)CCc2ccccc2)cc(OC)c1OC | {
"ESOL (logS)": -11.161266800000002,
"LogP": 3.0067000000000013,
"Molecular Weight": 401.4590000000001,
"QED": 0.6164667641361024
} | C22H27NO6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)CC[8*]', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16'... |
CC(C)c1nc2sc3c(SCC(N)=O)ncnc3c2c2c1CCC2 | {
"ESOL (logS)": -6.7209204000000025,
"LogP": 3.429000000000002,
"Molecular Weight": 358.4920000000002,
"QED": 0.5706337129036488
} | C17H18N4OS2 | ['[8*]C(C)C', '[14*]c1nc2sc3c([14*])ncnc3c2c2c1CCC2', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[14*]c1nc2sc3c([14*])ncnc3c2c2c1CCC2', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc2sc3c([14*])ncnc3c2c2c1CCC2', ['11', '14']]] |
CNS(=O)(=O)c1ccc(NC(=O)c2cc3ccccn3c2)cc1 | {
"ESOL (logS)": -5.7689732,
"LogP": 2.0997,
"Molecular Weight": 329.38100000000003,
"QED": 0.7691212751784877
} | C16H15N3O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2ccccn2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2ccccn2c1', ['6', '16']]] |
CCOC(=O)c1cc(OC(=O)c2ccccc2F)n(-c2ccccc2)n1 | {
"ESOL (logS)": -7.487488400000002,
"LogP": 3.407300000000002,
"Molecular Weight": 354.33700000000005,
"QED": 0.6568734650389787
} | C19H15FN2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[9*]n1nc([14*])cc1[14*]', ['3', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[9*]n1nc([14*])cc1[14*]', '[... |
Cc1nc(C)c(C(=O)Nc2cccc(Br)c2)s1 | {
"ESOL (logS)": -5.363551000000002,
"LogP": 3.774740000000002,
"Molecular Weight": 311.204,
"QED": 0.9169807934776452
} | C12H11BrN2OS | ['[14*]c1sc(C)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']]] |
CCOC(=O)c1c(NC(=O)c2cnccn2)sc(C(C)=O)c1C | {
"ESOL (logS)": -6.640103400000001,
"LogP": 2.4781200000000005,
"Molecular Weight": 333.36900000000014,
"QED": 0.6665369606247871
} | C15H15N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc([14*])c(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1sc([14*])c(C)c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1... |
COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)cc4)c3c2)cc1F | {
"ESOL (logS)": -13.168597200000004,
"LogP": 6.222000000000004,
"Molecular Weight": 528.5060000000002,
"QED": 0.2523152219073843
} | C27H24F4N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[9*]n1cnc2c([16*])cc([16*])cc21', '[5*]N[5*]', '[4*]CCC(F)(F)F', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[9*]n1cnc2c([16*])cc([16*])cc21', ['3', '16']], ['[4*]CCC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([16*])cc([16*])cc21', ['5', '16']... |
O=C(NCCOc1ccccc1)C1CCCc2[nH]ncc21 | {
"ESOL (logS)": -6.2547754,
"LogP": 2.0247999999999995,
"Molecular Weight": 285.347,
"QED": 0.8259727669682896
} | C16H19N3O2 | ['[1*]C(=O)C1CCCc2[nH]ncc21', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1CCCc2[nH]ncc21', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
Cc1n[nH]c2c1C(=O)CC(C)(C)C2 | {
"ESOL (logS)": -1.9271856,
"LogP": 1.8732199999999999,
"Molecular Weight": 178.23499999999996,
"QED": 0.6588358575710813
} | C10H14N2O | ['Cc1n[nH]c2c1C(=O)CC(C)(C)C2'] | [] |
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2cncc(F)c2)s1 | {
"ESOL (logS)": -8.369181400000002,
"LogP": 4.402120000000003,
"Molecular Weight": 395.45900000000006,
"QED": 0.6725531037628046
} | C21H18FN3O2S | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[16*]c1cncc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[14*]c1ccc([14*])s... |
CCOC(=O)c1sc(-c2ccnc(CC)c2)nc1O | {
"ESOL (logS)": -5.733038600000001,
"LogP": 2.6498000000000013,
"Molecular Weight": 278.333,
"QED": 0.8703668720818221
} | C13H14N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(O)c([14*])s1', '[14*]c1cc([16*])ccn1', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc(O)c([14*])s1', ['6', '14']], ['[8*]CC', '[14*]c1cc([16*])ccn1', ['8', '14']], ['[14*]c1nc(O)c([14*])s1', '[14*]c1cc([16*])ccn1', ['14', '16']]] |
c1ccc(-n2cnc3cc(Cc4ccncc4)ccc32)cc1 | {
"ESOL (logS)": -6.158289000000002,
"LogP": 4.011300000000003,
"Molecular Weight": 285.35,
"QED": 0.5691380419337785
} | C19H15N3 | ['[16*]c1ccccc1', '[9*]n1cnc2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1ccncc1'] | [['[8*]C[8*]', '[9*]n1cnc2cc([16*])ccc21', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[9*]n1cnc2cc([16*])ccc21', '[16*]c1ccccc1', ['9', '16']]] |
Cc1c(OCc2ccccc2)ccc2c(N3CCNCC3)cc(=O)oc12 | {
"ESOL (logS)": -6.523304200000002,
"LogP": 3.090020000000001,
"Molecular Weight": 350.4180000000002,
"QED": 0.73302439581188
} | C21H22N2O3 | ['[16*]c1ccc2c([16*])cc(=O)oc2c1C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCNCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1C', ['3', '16']], ['[5*]N1CCNCC1', '[16*]c1ccc2c([16*])cc(=O)oc2c1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc2ccccc2n1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 | {
"ESOL (logS)": -15.883460999999997,
"LogP": 4.131700000000003,
"Molecular Weight": 743.9499999999995,
"QED": 0.2213008534753219
} | C41H57N7O6 | ['[1*]C(=O)C(=O)[C@@H]([4*])CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1[C@H]([13*])C[C@@H]2CCCC[C@@H]21', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', '[15*]C1CCCCC1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1[C@H]([13*])C[C@@H]2CCCC[C@@H]21', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)[C@@H]([4*])CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)[C@@H]([4*... |
O=C(NCCc1ccc(Cl)cc1)C1CCC(=O)N(C2CCCCCC2)C1 | {
"ESOL (logS)": -8.173816600000004,
"LogP": 3.9601000000000033,
"Molecular Weight": 376.9280000000003,
"QED": 0.7905107284778871
} | C21H29ClN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', '[10*]N1CC([15*])CCC1=O', '[15*]C1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CCC1=O', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[10*]N1CC([15*])CCC1=O', '[15*]C1CCCCCC1', ['10', '15']]] |
COc1cc(CN(C)Cc2cnc3ccccc3n2)ccc1F | {
"ESOL (logS)": -7.354417000000002,
"LogP": 3.409500000000002,
"Molecular Weight": 311.36000000000007,
"QED": 0.7235860903241751
} | C18H18FN3O | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cnc2ccccc2n1'] | [['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc2ccccc2n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
Cc1ccc(C(=O)N2CCCc3ccccc32)cc1NS(C)(=O)=O | {
"ESOL (logS)": -5.796000800000002,
"LogP": 2.9595200000000013,
"Molecular Weight": 344.43600000000004,
"QED": 0.9307677640044604
} | C18H20N2O3S | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCc2ccccc21', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
CCCCc1nnc(NC(=O)CSc2nnc(C)n2N)s1 | {
"ESOL (logS)": -7.096010399999999,
"LogP": 1.2252199999999998,
"Molecular Weight": 327.439,
"QED": 0.5806904182826599
} | C11H17N7OS2 | ['[8*]CCCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc(C)n1N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CCCC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc(C)n1N', ['11', '14']]] |
CC1(C)C(=O)C(C#N)=C[C@]2(C)c3cc(O)c(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3CC[C@@H]12 | {
"ESOL (logS)": -8.017649200000005,
"LogP": 5.422080000000005,
"Molecular Weight": 484.47400000000016,
"QED": 0.6059940820482363
} | C26H23F3N2O4 | ['[16*]c1cc2c(cc1O)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2c(cc1O)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2', ['6', '16']]] |
CCC(=O)Nc1cccc(NC(=O)C(C)Oc2cccc(C)c2)c1 | {
"ESOL (logS)": -8.335852800000001,
"LogP": 3.749520000000002,
"Molecular Weight": 326.396,
"QED": 0.8493301212162154
} | C19H22N2O3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CCCCCCCCS(=O)(=O)Nc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1 | {
"ESOL (logS)": -12.417396,
"LogP": 1.1257999999999997,
"Molecular Weight": 458.41000000000014,
"QED": 0.19372212120753582
} | C15H28N2O8P2S | ['[12*]S(=O)(=O)CCCCCCCC', '[5*]N[5*]', '[16*]c1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)CCCCCCCC', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1', ['5', '16']]] |
CC(C)C(NC(=O)C1(NC(=O)OCc2ccccc2)CCCC1)C(=O)O | {
"ESOL (logS)": -8.3491712,
"LogP": 2.4509999999999996,
"Molecular Weight": 362.4260000000002,
"QED": 0.690965512553402
} | C19H26N2O5 | ['[4*]C(C(=O)O)C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C(C(=O)O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '... |
COC(=O)c1ccnc2cc(Br)ccc12 | {
"ESOL (logS)": -3.7856398,
"LogP": 2.783900000000001,
"Molecular Weight": 266.094,
"QED": 0.7448392432125233
} | C11H8BrNO2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccnc2cc(Br)ccc12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccnc2cc(Br)ccc12', ['6', '16']]] |
O=C(CSc1nncs1)NCCc1ccccc1Cl | {
"ESOL (logS)": -7.4945520000000005,
"LogP": 2.642500000000001,
"Molecular Weight": 313.83500000000004,
"QED": 0.8330295106969168
} | C12H12ClN3OS2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncs1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
CCOc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1 | {
"ESOL (logS)": -10.839718800000004,
"LogP": 1.9046,
"Molecular Weight": 461.5840000000003,
"QED": 0.5815798000825066
} | C23H31N3O5S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCS([12*])(=O)=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[1... |
CCCSC(=S)c1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1O | {
"ESOL (logS)": -9.157169000000003,
"LogP": 5.717000000000005,
"Molecular Weight": 388.94500000000005,
"QED": 0.5672624389532503
} | C19H17ClN2OS2 | ['[4*]CCC', '[9*]n1nc([14*])c(C(=S)S[11*])c1O', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[4*]CCC', '[9*]n1nc([14*])c(C(=S)S[11*])c1O', ['4', '11']], ['[9*]n1nc([14*])c(C(=S)S[11*])c1O', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])c(C(=S)S[11*])c1O', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
NCc1cccc(Cc2cnc(N)c(C(=O)Nc3ccncc3)c2)c1 | {
"ESOL (logS)": -6.566227000000001,
"LogP": 2.3606000000000007,
"Molecular Weight": 333.395,
"QED": 0.6642609042287806
} | C19H19N5O | ['[8*]CN', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[16*]c1cnc(N)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc(N)c([16*])c1', ['6', '16']], ['[8*]CN', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cnc(N)c([16*])c1', ['8', '16']]] |
Cc1c(-c2ccc(Oc3ccccc3)cc2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F | {
"ESOL (logS)": -14.704879800000008,
"LogP": 5.673720000000006,
"Molecular Weight": 582.6510000000004,
"QED": 0.20072151270094254
} | C34H32F2N4O3 | ['[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[4*]CC[8*]', '[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1ccccn1', '[8*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[... |
COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCCCCCCC1CO1 | {
"ESOL (logS)": -15.085405600000005,
"LogP": 3.535000000000002,
"Molecular Weight": 492.63800000000055,
"QED": 0.2239207810714854
} | C25H36N2O6S | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', '[8*]CCCCCCCCCN1C(=O)C(=O)c2cc(S([12*])(=O)=O)ccc21', '[13*]C1CO1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCC[C@H]1[13*]', '[8*]CCCCCCCCCN1C(=O)C(=O)c2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['8', '13']], ['[8*]CCCCCCCCCN1C(=O)C(=O)c2cc(S([12*])(=O)=O)ccc21', '[13*]C1CO1', ['8', '13']]] |
NC(=O)Cn1nc2n(Cc3ccc(F)cc3)c3ccccc3n2c1=O | {
"ESOL (logS)": -5.149588,
"LogP": 1.1233999999999993,
"Molecular Weight": 339.3300000000001,
"QED": 0.604376138209357
} | C17H14FN5O2 | ['[8*]CC(N)=O', '[9*]n1nc2n([9*])c3ccccc3n2c1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[8*]CC(N)=O', '[9*]n1nc2n([9*])c3ccccc3n2c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc2n([9*])c3ccccc3n2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCC(NC(=O)c1c[nH]c2cccc(F)c12)c1ccncc1 | {
"ESOL (logS)": -6.6368176,
"LogP": 3.583100000000001,
"Molecular Weight": 297.33299999999997,
"QED": 0.7729720965495566
} | C17H16FN3O | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12', ['6', '16']], ['[4*]C([8*])CC', '[16*]c1ccncc1', ['8', '16']]] |
COCCNC(=O)CN1CCC(NC(=O)Nc2ccccc2)CC1 | {
"ESOL (logS)": -7.283517000000001,
"LogP": 1.0351000000000008,
"Molecular Weight": 334.4200000000001,
"QED": 0.6507140381842895
} | C17H26N4O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N... |
C[n+]1cc2ccccc2c2cc(OC(F)(F)F)ccc21.[Cl-] | {
"ESOL (logS)": -2.9126401999999993,
"LogP": 0.7200999999999997,
"Molecular Weight": 313.7059999999999,
"QED": 0.4765675236909298
} | C15H11ClF3NO | ['[16*]c1ccc2c(c1)c1ccccc1c[n+]2C', '[3*]OC(F)(F)F', '[Cl-]'] | [['[3*]OC(F)(F)F', '[16*]c1ccc2c(c1)c1ccccc1c[n+]2C', ['3', '16']]] |
CC(C)(C)CNC(=O)c1nc2ccccc2cc1C#N | {
"ESOL (logS)": -4.5293578000000005,
"LogP": 2.8823800000000004,
"Molecular Weight": 267.332,
"QED": 0.9094155020328715
} | C16H17N3O | ['[4*]CC(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccccc2cc1C#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2cc1C#N', ['6', '14']]] |
N=C(N)N/N=C/c1ccccc1N | {
"ESOL (logS)": -2.0107432999999997,
"LogP": 0.08576999999999979,
"Molecular Weight": 177.21099999999998,
"QED": 0.22266780173840928
} | C8H11N5 | ['N=C(N)N/N=C/c1ccccc1N'] | [] |
CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(Cn2ccnc2)cc1 | {
"ESOL (logS)": -9.244310200000001,
"LogP": 3.463400000000002,
"Molecular Weight": 446.5110000000002,
"QED": 0.40010798728047103
} | C24H26N6O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', '[16*]c1cc([16*])c(O)cc1O', '[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C(C)C', '[16*]c1cc([16*])c(O)cc1O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nnc([14*])c1[14*]', '... |
C=CCc1ccccc1OC[C@H](O)CNC(C)C | {
"ESOL (logS)": -8.3322588,
"LogP": 2.1528,
"Molecular Weight": 249.35399999999996,
"QED": 0.6936807740895572
} | C15H23NO2 | ['[8*]CC=C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[8*]CC=C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCOc1ccc(Oc2cc(N)ccn2)cc1 | {
"ESOL (logS)": -5.6961794,
"LogP": 2.8548,
"Molecular Weight": 230.267,
"QED": 0.8769587681748436
} | C13H14N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1cc(N)ccn1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(N)ccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
COc1ccc2cc1OCC/C=C/CN(C)Cc1cccc(c1)Nc1nccc-2n1 | {
"ESOL (logS)": -5.553256600000003,
"LogP": 4.666300000000003,
"Molecular Weight": 402.49800000000005,
"QED": 0.597302906891838
} | C24H26N4O2 | ['[3*]OC', '[16*]c1ccc2cc1OCC/C=C/CN(C)Cc1cccc(c1)Nc1nccc-2n1'] | [['[3*]OC', '[16*]c1ccc2cc1OCC/C=C/CN(C)Cc1cccc(c1)Nc1nccc-2n1', ['3', '16']]] |
O=C(Nc1c[nH]ccc1=O)c1cccc(Cl)c1Cl | {
"ESOL (logS)": -4.6597268,
"LogP": 2.934000000000001,
"Molecular Weight": 283.114,
"QED": 0.8896812479028773
} | C12H8Cl2N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c[nH]ccc1=O', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c[nH]ccc1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl', ['6', '16']]] |
CN(CCNCc1cc(=O)c2cccc(F)c2[nH]1)S(C)(=O)=O | {
"ESOL (logS)": -6.322128199999999,
"LogP": 0.6481999999999997,
"Molecular Weight": 327.38100000000003,
"QED": 0.7633305495507898
} | C14H18FN3O3S | ['[5*]N([5*])C', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(=O)c2cccc(F)c2[nH]1', '[12*]S(C)(=O)=O'] | [['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[14*]c1cc(=O)c2cccc(F)c2[nH]1', ['8', '14']]] |
CCc1nc2n(n1)CCC[C@@H]2[NH2+]Cc1ccc(-c2ccc(Cl)cc2)o1 | {
"ESOL (logS)": -7.540775000000002,
"LogP": 3.352400000000002,
"Molecular Weight": 357.865,
"QED": 0.7612974007835651
} | C19H22ClN4O+ | ['[8*]CC', '[5*][NH2+][C@H]1CCCn2nc([14*])nc21', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*][NH2+][C@H]1CCCn2nc([14*])nc21', ['4', '5']], ['[8*]CC', '[5*][NH2+][C@H]1CCCn2nc([14*])nc21', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -18.96724260000001,
"LogP": -4.272699999999988,
"Molecular Weight": 1348.8780000000008,
"QED": 0.026964401604707033
} | C41H52N20O25P4 | ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', '[4*]C[8*]', '[3*]OCP(=O)(O)O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1[15*]', '[4*]C[8*]', '[3*]OP(=O)(O)O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1[15*]', '[4*]C[8*]', '[3*]OP(=O)(O)O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1[15*... | [['[3*]OCP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[3*]OCP(=O)(O)O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1[15*]', ['3', '15']], ['[3*]OP(=O)(O)O[3*]', '[13*][C@@H]1O[C... |
CC(=O)N1CCC(C(=O)Nc2cc(-c3cc(C)cc(C)c3)n[nH]2)CC1 | {
"ESOL (logS)": -5.661687600000001,
"LogP": 2.8905400000000014,
"Molecular Weight": 340.4270000000001,
"QED": 0.9016578893124182
} | C19H24N4O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1cc(C)cc(C)c1', ['14', '16']]] |
CC(=O)N1CCc2c(sc3nc(SCC(C)C)n(-c4ccc(F)c(Cl)c4)c(=O)c23)C1 | {
"ESOL (logS)": -8.375430600000003,
"LogP": 4.892400000000005,
"Molecular Weight": 466.00300000000016,
"QED": 0.4062493619587546
} | C21H21ClFN3O2S2 | ['[1*]C(C)=O', '[5*]N1CCc2c(sc3nc([14*])n([9*])c(=O)c23)C1', '[11*]S[11*]', '[4*]CC(C)C', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(C)=O', '[5*]N1CCc2c(sc3nc([14*])n([9*])c(=O)c23)C1', ['1', '5']], ['[4*]CC(C)C', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCc2c(sc3nc([14*])n([9*])c(=O)c23)C1', '[16*]c1ccc(F)c(Cl)c1', ['9', '16']], ['[11*]S[11*]', '[5*]N1CCc2c(sc3nc([14*])n([9*])c(=O)c23)C1', ['11', '14']]] |
O=C(COc1ccccc1Cl)Nc1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -6.756224200000001,
"LogP": 3.5188000000000015,
"Molecular Weight": 333.77100000000013,
"QED": 0.929752170443733
} | C17H16ClNO4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2', ['5', '16']]] |
CCCN(C(=O)COc1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -16.767994200000004,
"LogP": 5.263000000000006,
"Molecular Weight": 577.7910000000002,
"QED": 0.26140434301419535
} | C33H43N3O4S | ['[4*]CCC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[4*]CCC([8*])C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([8*])C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCC([8*])C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]... |
O=C(Nc1cc(F)ccc1F)C1CSc2nccc(=O)n2C1 | {
"ESOL (logS)": -4.1143318,
"LogP": 1.8820999999999997,
"Molecular Weight": 323.32400000000007,
"QED": 0.8573200417630591
} | C14H11F2N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)ccc1F', '[15*]C1CSc2nccc(=O)n2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CSc2nccc(=O)n2C1', ['6', '15']]] |
COc1cccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c1 | {
"ESOL (logS)": -10.194471800000002,
"LogP": 4.733200000000004,
"Molecular Weight": 417.5090000000002,
"QED": 0.6019499792894603
} | C25H27N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CC... |
COc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -8.1825012,
"LogP": 1.6997,
"Molecular Weight": 443.8210000000002,
"QED": 0.36980696122064566
} | C16H14ClN3O8S | ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(S(N)(=O)=O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(S(N)(=O)=O)c1', ['6',... |
Cn1c(=O)c2[nH]c(SCc3cccnc3)nc2n(C)c1=O | {
"ESOL (logS)": -3.820739400000001,
"LogP": 0.6476,
"Molecular Weight": 303.3470000000001,
"QED": 0.7179738749083631
} | C13H13N5O2S | ['[14*]c1nc2c([nH]1)c(=O)n(C)c(=O)n2C', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2c([nH]1)c(=O)n(C)c(=O)n2C', ['11', '14']]] |
Cc1nc2ccccc2n1Cc1c(N)cccc1Br | {
"ESOL (logS)": -5.371216000000001,
"LogP": 3.737720000000002,
"Molecular Weight": 316.20199999999994,
"QED": 0.7320645721873589
} | C15H14BrN3 | ['[9*]n1c(C)nc2ccccc21', '[8*]C[8*]', '[16*]c1c(N)cccc1Br'] | [['[8*]C[8*]', '[9*]n1c(C)nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(N)cccc1Br', ['8', '16']]] |
COc1cc2c(c(OC)c1OC)-c1ccc(NCCN3CCC[C@@H]3CO)c(=O)cc1[C@@H](NC(C)=O)CC2 | {
"ESOL (logS)": -10.666945800000002,
"LogP": 2.7316000000000003,
"Molecular Weight": 511.6190000000004,
"QED": 0.4716722336911243
} | C28H37N3O6 | ['[3*]OC', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', '[3*]OC', '[3*]OC', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCC[C@@H]1[13*]', '[8*]CO', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', ['1', '5']], ['[3*]OC', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', ['3', '16']], ['[3*]OC', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', ['3', '16']], ['[3*]OC', '[5*]N[C@H]1CCc2cc([16*])c... |
COc1ccc(C2=C/C(=C\c3ccc(N(C)C)c(Br)c3)C(=O)O2)cc1 | {
"ESOL (logS)": -7.855836400000003,
"LogP": 4.505000000000004,
"Molecular Weight": 400.2720000000001,
"QED": 0.5595886127391013
} | C20H18BrNO3 | ['[3*]OC', '[7*]=C1C=C(c2ccc([16*])cc2)OC1=O', '[7*]=Cc1ccc([16*])c(Br)c1', '[5*]N(C)C'] | [['[3*]OC', '[7*]=C1C=C(c2ccc([16*])cc2)OC1=O', ['3', '16']], ['[5*]N(C)C', '[7*]=Cc1ccc([16*])c(Br)c1', ['5', '16']], ['[7*]=C1C=C(c2ccc([16*])cc2)OC1=O', '[7*]=Cc1ccc([16*])c(Br)c1', ['7', '7']]] |
CCOC(C)c1noc(CNc2ccc(-n3cnnn3)c(C)c2)n1 | {
"ESOL (logS)": -7.7019484,
"LogP": 2.06332,
"Molecular Weight": 329.3640000000001,
"QED": 0.7022342328248583
} | C15H19N7O2 | ['[4*]CC', '[3*]O[3*]', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[9*]n1cnnn1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])c(C)c... |
O=C(NC1CCC(O)CC1)C1(c2ccccc2)CCC1 | {
"ESOL (logS)": -5.0835712,
"LogP": 2.5279999999999996,
"Molecular Weight": 273.37600000000003,
"QED": 0.8888171296738893
} | C17H23NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC(O)CC1', '[15*]C1([15*])CCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[15*]C1([15*])CCC1', '[16*]c1ccccc1', ['15', '16']]] |
Cn1cc(C(=O)Nc2ccc(F)cc2F)c(-c2cccs2)n1 | {
"ESOL (logS)": -6.0277162,
"LogP": 3.679100000000002,
"Molecular Weight": 319.33599999999996,
"QED": 0.800323623344603
} | C15H11F2N3OS | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[14*]c1nn(C)cc1[16*]', '[14*]c1cccs1', ['14', '14']]] |
CCn1cc(C(=O)O)c(=O)c2c(F)c(F)c(N3CCSCC3)c(F)c21 | {
"ESOL (logS)": -5.667444600000001,
"LogP": 2.690100000000001,
"Molecular Weight": 372.3680000000001,
"QED": 0.8397592541611435
} | C16H15F3N2O3S | ['[8*]CC', '[9*]n1cc([16*])c(=O)c2c(F)c(F)c([16*])c(F)c21', '[6*]C(=O)O', '[5*]N1CCSCC1'] | [['[5*]N1CCSCC1', '[9*]n1cc([16*])c(=O)c2c(F)c(F)c([16*])c(F)c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2c(F)c(F)c([16*])c(F)c21', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c(=O)c2c(F)c(F)c([16*])c(F)c21', ['8', '9']]] |
CC(C)=CCO[C@@H]1COCC[C@H]1NS(=O)(=O)C1CC1 | {
"ESOL (logS)": -6.5056164,
"LogP": 1.2085,
"Molecular Weight": 289.39700000000005,
"QED": 0.7465059788468138
} | C13H23NO4S | ['[7*]=C(C)C', '[4*]CC=[7*]', '[3*]O[3*]', '[15*][C@@H]1CCOC[C@H]1[15*]', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1'] | [['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1CCOC[C@H]1[15*]', ['3', '15']], ['[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[5*]N[5*]', '[15*][C@@H]1CCOC[C@H]1[15*]', ['5', '15']], ['[7*]=C(C)C', '[4*]CC=[7*]', ['7', '7']]] |
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)OCC[Si](C)(C)C)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](N)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C | {
"ESOL (logS)": -20.296892800000002,
"LogP": 7.951200000000009,
"Molecular Weight": 850.2639999999998,
"QED": 0.08354582667042329
} | C47H83NO10Si | ['[8*][C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@@H]([8*])C', '[13*][C@@H]1O[C@@H]([13*])CC[C@@H]1C', '[1*]C(=O)[C@@H]([8*])CC', '[3*]O[3*]', '[4*]CC[Si](C)(C)C', '[13*][C@H]1O[C@]2(C=C[C@H](N)[C@]3(CC[C@@](C)([C@H]4CC[C@@]([15*])(O)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C', '[8*]CC'] | [['[1*]C(=O)[C@@H]([8*])CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[Si](C)(C)C', ['3', '4']], ['[8*][C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@@H]([8*])C', '[13*][C@H]1O[C@]2(C=C[C@H](N)[C@]3(CC[C@@](C)([C@H]4CC[C@@]([15*])(O)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C', ['8', '13']], ['[8*][C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C... |
COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 | {
"ESOL (logS)": -8.5786932,
"LogP": 2.1159999999999997,
"Molecular Weight": 433.48600000000016,
"QED": 0.48575392969733955
} | C20H23N3O6S | ['[3*]OC', '[1*]C(=O)CCS(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C(=O)CCS(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)CCS(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']]] |
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCO/N=C\c1ccc(C(C#N)c2ccccc2C#N)n1C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O | {
"ESOL (logS)": -23.711848600000007,
"LogP": 0.09376000000000995,
"Molecular Weight": 993.0290000000001,
"QED": 0.022879326688221853
} | C45H61N12O12P | ['[1*]C(C)=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[9*]n1cncc1[14*]', '[4*]CCCC[8*]', '[3*]O/N=C\\c1ccc([14*])n1C', '[8*]C([8*])C#N', '[16*]c1ccccc1C#N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[4*][C@H](C)[C@H]([... | [['[1*]C(C)=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[3*]O/N=C\\c1ccc([14*])n1C', '[4*]CCCC[8*]', ['3', '... |
O=C(c1cc(F)ccc1F)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 | {
"ESOL (logS)": -8.692771800000003,
"LogP": 3.921000000000002,
"Molecular Weight": 496.5390000000002,
"QED": 0.5431410441848249
} | C25H22F2N4O3S | ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1F', '[5*]N1CCC([15*])CC1', '[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1cccnc1', '[8*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']], ['[8*]C[8*]', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[5*]N1CCC([15*])CC1', ['13', '15']], ['[10*]N1C(=O)NC([13*])([13*]... |
CN(C)CCCCOc1ccccc1Cc1ccc(Cl)cc1.Cl | {
"ESOL (logS)": -11.020906200000002,
"LogP": 5.073200000000005,
"Molecular Weight": 354.32099999999997,
"QED": 0.6136504422070257
} | C19H25Cl2NO | ['[5*]N(C)C', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', 'Cl'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N(C)C', ['4', '5']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(Nc1nn2cnnc2s1)c1ccc(=O)[nH]n1 | {
"ESOL (logS)": -1.9905823999999996,
"LogP": -0.4786000000000003,
"Molecular Weight": 263.242,
"QED": 0.6444165680522911
} | C8H5N7O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nn2cnnc2s1', '[14*]c1ccc(=O)[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nn2cnnc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)[nH]n1', ['6', '14']]] |
O=S(=O)(Nc1ccc2c(c1)Cc1cc(NS(=O)(=O)c3cccc(Br)c3)ccc1-2)c1cccc(Br)c1 | {
"ESOL (logS)": -11.839272200000003,
"LogP": 6.384400000000004,
"Molecular Weight": 634.3710000000002,
"QED": 0.22682375167795027
} | C25H18Br2N2O4S2 | ['[12*]S(=O)(=O)c1cccc(Br)c1', '[5*]N[5*]', '[16*]c1ccc2c(c1)Cc1cc([16*])ccc1-2', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Br)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Br)c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Br)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)Cc1cc([16*])ccc1-2', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)Cc1cc([16*])ccc1-2', ['5', '16']]] |
Clc1nc(N2CCCC(Cn3ccnc3)C2)c2ccc(N3CCOCC3)cc2n1 | {
"ESOL (logS)": -6.9348620000000025,
"LogP": 3.2329000000000017,
"Molecular Weight": 412.92500000000024,
"QED": 0.6129985137805983
} | C21H25ClN6O | ['[14*]c1nc(Cl)nc2cc([16*])ccc12', '[5*]N1CCCC([15*])C1', '[8*]C[8*]', '[9*]n1ccnc1', '[5*]N1CCOCC1'] | [['[5*]N1CCCC([15*])C1', '[14*]c1nc(Cl)nc2cc([16*])ccc12', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc(Cl)nc2cc([16*])ccc12', ['5', '16']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
O=S(=O)(c1ccc(-n2cncn2)cc1)N1CCCc2ccccc21 | {
"ESOL (logS)": -5.358073600000001,
"LogP": 2.4088000000000003,
"Molecular Weight": 340.4080000000001,
"QED": 0.7341605981845506
} | C17H16N4O2S | ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[9*]n1cncn1', '[5*]N1CCCc2ccccc21'] | [['[5*]N1CCCc2ccccc21', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[9*]n1cncn1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['9', '16']]] |
COc1ccc(NC(=O)Cc2ccccc2)cc1S(=O)(=O)N(C)C | {
"ESOL (logS)": -7.4500498,
"LogP": 2.1267000000000005,
"Molecular Weight": 348.4240000000001,
"QED": 0.8675962500713024
} | C17H20N2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCCN(CC(C)C)CC(C)C)cc21 | {
"ESOL (logS)": -11.713472200000004,
"LogP": 4.177200000000004,
"Molecular Weight": 469.6510000000003,
"QED": 0.5592940120706854
} | C26H35N3O3S | ['[16*]c1ccc2c(c1)N(CC)C(=O)c1ccccc1[S+]2[O-]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)N(CC)C(=O)c1ccccc1[S+]2[O-]', ['6', '16']]] |
COC(=O)Cc1csc(NC(=O)c2cc(Cl)ccc2Cl)n1 | {
"ESOL (logS)": -6.6974344000000015,
"LogP": 3.4177000000000017,
"Molecular Weight": 345.20700000000005,
"QED": 0.8624949521467531
} | C13H10Cl2N2O3S | ['[3*]OC', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1Cl', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
COc1ccc(O)c(C(=O)N2CCC(CC(N)=O)CC2)c1 | {
"ESOL (logS)": -4.927369,
"LogP": 1.1283999999999998,
"Molecular Weight": 292.33500000000004,
"QED": 0.8696217876911138
} | C15H20N2O4 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CCOc1ccccc1NC(=O)Cn1ccccc1=O | {
"ESOL (logS)": -6.0862758,
"LogP": 1.8857,
"Molecular Weight": 272.30400000000003,
"QED": 0.9037617384705325
} | C15H16N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccccc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', ['8', '9']]] |
CN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2ccccc2)CC3)n1 | {
"ESOL (logS)": -9.015938800000002,
"LogP": 3.068200000000001,
"Molecular Weight": 428.5440000000002,
"QED": 0.48755750333240083
} | C24H28N8 | ['[5*]N(C)C', '[4*]CC[8*]', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', ['5', '14']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16... |
O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -8.288178200000003,
"LogP": 2.9205000000000014,
"Molecular Weight": 424.2360000000003,
"QED": 0.5667037589382086
} | C19H15Cl2NO6 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
CCCOc1cccc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1 | {
"ESOL (logS)": -7.618702400000001,
"LogP": 2.7029000000000005,
"Molecular Weight": 338.36700000000013,
"QED": 0.6415202738940938
} | C18H18N4O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', ['5', '16']], ['[6*]C(N)=O', '[14*]c1n[nH]c2ccc([16*])cc12', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
NC(=O)CN1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 | {
"ESOL (logS)": -4.546381400000001,
"LogP": 0.33990000000000076,
"Molecular Weight": 300.36200000000014,
"QED": 0.8539788635529254
} | C16H20N4O2 | ['[4*]CC(N)=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(N)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
Cc1ccc2sc(C(=O)Nc3ccccc3)nc2c1 | {
"ESOL (logS)": -5.1496368000000015,
"LogP": 3.857020000000002,
"Molecular Weight": 268.341,
"QED": 0.7665332746688359
} | C15H12N2OS | ['[14*]c1nc2cc(C)ccc2s1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2cc(C)ccc2s1', ['6', '14']]] |
CC(=O)Nc1nonc1NC(=O)/C=C/c1ccccc1 | {
"ESOL (logS)": -5.0843738,
"LogP": 1.6798999999999995,
"Molecular Weight": 272.264,
"QED": 0.8251522895245942
} | C13H12N4O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nonc1[14*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nonc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nonc1[14*]', ['5', '14']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
CO[C@H]1[C@@H](N(C)C(=O)c2ccc(C(=O)[O-])cc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.[Na+] | {
"ESOL (logS)": -6.955977000000001,
"LogP": 1.2743,
"Molecular Weight": 636.6400000000001,
"QED": 0.2916504171988866
} | C36H29N4NaO6 | ['[3*]OC', '[15*][C@H]1C[C@@H]2O[C@](C)([C@H]1[15*])n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C(=O)[O-]', '[Na+]'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[15*][C@H]1C[C@@H]2O[C@](C)([C@H]1[15*])n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4', ['3', '15']], ['[5*]N([5*])C', '[15*][C@H]1C[C@@H]2O[C@](C)([C@H]1[15*])n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['... |
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