smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1.[I-] | {
"ESOL (logS)": -8.098815600000002,
"LogP": -0.11079999999999801,
"Molecular Weight": 452.35800000000006,
"QED": 0.11382749093865921
} | C16H25IN2O3S | ['[4*]CC', '[5*][N+]([5*])([5*])C', '[4*]CC', '[4*]CC[4*]', '[6*]C(=O)/C(=N/O)S[11*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[I-]'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CC', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CC[4*]', '[6*]C(=O)/C(=N/O)S[11*]', ['4', '11']], ['[6*]C(=O)/C(=N/O)S[11*]', '[16*]c1ccc([16*])cc1', ['6', '16']... |
CC(CNC(=O)Cc1csc(N2CCCC2=O)n1)c1ccccc1 | {
"ESOL (logS)": -7.8007514,
"LogP": 2.7323000000000013,
"Molecular Weight": 343.452,
"QED": 0.8771141844561804
} | C18H21N3O2S | ['[4*]CC([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[10*]N1CCCC1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]CC([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1CCCC1=O', '[14*]c1csc([14*])n1', ['10', '14']]] |
O=C(CSc1nc[nH]n1)Nc1cccc2ccccc12 | {
"ESOL (logS)": -5.860813800000001,
"LogP": 2.6887000000000008,
"Molecular Weight": 284.34400000000005,
"QED": 0.7225987502523017
} | C14H12N4OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc[nH]n1', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc[nH]n1', ['11', '14']]] |
COCc1noc(-c2ccc(N(C)Cc3cn(C)nc3C)nc2)n1 | {
"ESOL (logS)": -7.0204128,
"LogP": 1.95632,
"Molecular Weight": 328.37600000000003,
"QED": 0.683757726225519
} | C16H20N6O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cn(C)nc1C'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cn(C)nc1C', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
Cc1ccc(C)c(S(=O)(=O)N(C)C2(C)CCS(=O)(=O)C2)c1 | {
"ESOL (logS)": -4.796764,
"LogP": 1.50114,
"Molecular Weight": 331.45900000000006,
"QED": 0.8413670631006346
} | C14H21NO4S2 | ['[12*]S(=O)(=O)c1cc(C)ccc1C', '[5*]N([5*])C', '[15*]C1(C)CCS(=O)(=O)C1'] | [['[15*]C1(C)CCS(=O)(=O)C1', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(C)ccc1C', ['5', '12']]] |
Cc1cccc(N2CCN(c3ccc(C(=O)O)cc3NC(=O)c3ccccc3F)CC2C)c1 | {
"ESOL (logS)": -8.942385600000003,
"LogP": 4.799720000000004,
"Molecular Weight": 447.51000000000016,
"QED": 0.5879052595973142
} | C26H26FN3O3 | ['[16*]c1cccc(C)c1', '[5*]N1CCN([5*])C(C)C1', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN([5*])C(C)C1', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N1CCN([5*])C(C)C1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c... |
Cc1nc2ccc(F)cc2n1C1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1 | {
"ESOL (logS)": -6.889889600000002,
"LogP": 4.168220000000003,
"Molecular Weight": 387.4050000000001,
"QED": 0.6766602606872703
} | C21H20F3N3O | ['[9*]n1c(C)nc2ccc(F)cc21', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']], ['[9*]n1c(C)nc2ccc(F)cc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
Cc1ccccc1NC(=O)CCn1c(=O)n(C)c2ccccc21 | {
"ESOL (logS)": -6.074736400000001,
"LogP": 2.677220000000001,
"Molecular Weight": 309.36899999999997,
"QED": 0.8053390924635709
} | C18H19N3O2 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1c(=O)n(C)c2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)n(C)c2ccccc21', ['8', '9']]] |
COc1ccccc1CNC(=O)COc1ccc(F)c(F)c1 | {
"ESOL (logS)": -7.602453199999999,
"LogP": 2.6686000000000005,
"Molecular Weight": 307.296,
"QED": 0.8923331886663824
} | C16H15F2NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OC)C1[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12 | {
"ESOL (logS)": -8.439391400000003,
"LogP": 3.4219000000000017,
"Molecular Weight": 559.6120000000003,
"QED": 0.494946408487511
} | C29H37NO10 | ['[3*]OC', '[1*]C(=O)C1=C(C)N([5*])C(C)=C(C([1*])=O)C1[15*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[3*]OC', '[13*][C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21'] | [['[1*]C(=O)C1=C(C)N([5*])C(C)=C(C([1*])=O)C1[15*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C)N([5*])C(C)=C(C([1*])=O)C1[15*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C1=C(C)N([5*])C(C)=C(C([1*])=O)C1[15*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[13*][C@@H]1O[C@H]2OC(C)(C)O... |
COCCOc1ccc(F)cc1NC(=O)C1CC(=O)N(C2CC2)C1 | {
"ESOL (logS)": -7.9096396,
"LogP": 1.8003,
"Molecular Weight": 336.3630000000001,
"QED": 0.7711863213368707
} | C17H21FN2O4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[15*]C... |
Cc1ccc(CNCC2CCc3nnc(C(C)C)n3C2)s1 | {
"ESOL (logS)": -6.999551200000002,
"LogP": 3.1236200000000016,
"Molecular Weight": 304.463,
"QED": 0.9226492855144223
} | C16H24N4S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CC([15*])CC2', '[8*]C(C)C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[8*]C(C)C', '[14*]c1nnc2n1CC([15*])CC2', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc2n1CC([15*])CC2', ['8', '15']]] |
Cc1csc(CN(C2CC2)S(=O)(=O)c2cccnc2)n1 | {
"ESOL (logS)": -6.5142658,
"LogP": 2.1998200000000008,
"Molecular Weight": 309.416,
"QED": 0.8491794503779309
} | C13H15N3O2S2 | ['[14*]c1nc(C)cs1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[15*]C1CC1', '[12*]S(=O)(=O)c1cccnc1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccnc1', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']]] |
CCc1nc2cc(NCc3csc(C)n3)ccc2o1 | {
"ESOL (logS)": -6.472186800000002,
"LogP": 3.7672200000000027,
"Molecular Weight": 273.36100000000005,
"QED": 0.7858762702506251
} | C14H15N3OS | ['[8*]CC', '[14*]c1nc2cc([16*])ccc2o1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc(C)n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '16']], ['[8*]CC', '[14*]c1nc2cc([16*])ccc2o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
COc1ccc(-c2nnc(N(C)C(=O)C3CCOC3)s2)cc1 | {
"ESOL (logS)": -5.7783832,
"LogP": 2.213,
"Molecular Weight": 319.386,
"QED": 0.8643313754984158
} | C15H17N3O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])s1', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']], ['[14*]c1nnc([14*])s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(Nc1ccc(F)cc1)N1N=C(c2ccccc2)CC1c1ccc(F)cc1 | {
"ESOL (logS)": -7.571082800000003,
"LogP": 5.348000000000003,
"Molecular Weight": 377.3940000000001,
"QED": 0.6571667460561018
} | C22H17F2N3O | ['[1*]C(=O)N1N=C(c2ccccc2)CC1[13*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)N1N=C(c2ccccc2)CC1[13*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)N1N=C(c2ccccc2)CC1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
COCC(=O)N1CCC(c2c(-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)c(-c3ccc(F)cc3)nn2C)CC1 | {
"ESOL (logS)": -10.5639996,
"LogP": 4.074700000000003,
"Molecular Weight": 586.603,
"QED": 0.28564344818550297
} | C30H28F2N8O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[14*]c1nn(C)c([14*])c1[16*]', '[14*]c1cn2nc([14*])ccc2n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccnc(F)c1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1cn2nc([14*])ccc2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccnc(F)c1', ['6', '16']], ['[14*]c1nn(C)c([14*])c1[16*]', '[5*]N1CCC([15*])CC1', ['14', '15']],... |
CCOC(=O)c1cc2ccc3c(c2c(-c2ccc4c(c2)OCO4)c1C(=O)OCC)OCO3 | {
"ESOL (logS)": -8.437867200000003,
"LogP": 4.317600000000004,
"Molecular Weight": 436.4160000000003,
"QED": 0.546640560809726
} | C24H20O8 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc2ccc3c(c2c([16*])c1[16*])OCO3', '[16*]c1ccc2c(c1)OCO2', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[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*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc2ccc3c(c2c([16*])c1[16*])OCO3', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc2ccc3c(c2c([16*])c1[16*])OCO3', ['6', '16']], ['[16*]c1... |
Cn1cc(CN2CCOC3(COCCN(c4ncccn4)C3)C2)cn1 | {
"ESOL (logS)": -3.8676748000000005,
"LogP": 0.31790000000000007,
"Molecular Weight": 344.4190000000001,
"QED": 0.7940614636139721
} | C17H24N6O2 | ['[16*]c1cnn(C)c1', '[4*]C[8*]', '[5*]N1CCOCC2(C1)CN([5*])CCO2', '[14*]c1ncccn1'] | [['[4*]C[8*]', '[5*]N1CCOCC2(C1)CN([5*])CCO2', ['4', '5']], ['[5*]N1CCOCC2(C1)CN([5*])CCO2', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
NCCCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21.O=C([O-])C(=O)O | {
"ESOL (logS)": -8.289997000000001,
"LogP": 0.8993000000000007,
"Molecular Weight": 412.4900000000002,
"QED": 0.2854082960369958
} | C22H28N4O4 | ['[9*]n1c(N)[n+](CCCCCCN)c2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1', 'O=C([O-])C(=O)O'] | [['[8*]C[8*]', '[9*]n1c(N)[n+](CCCCCCN)c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(-c2nnc(SC3CC(C)OC3=O)o2)cc1C | {
"ESOL (logS)": -5.535310400000001,
"LogP": 3.149540000000002,
"Molecular Weight": 304.37100000000004,
"QED": 0.8116030232834986
} | C15H16N2O3S | ['[16*]c1ccc(C)c(C)c1', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[15*]C1CC(C)OC1=O'] | [['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[11*]S[11*]', '[15*]C1CC(C)OC1=O', ['11', '15']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
CCOC(=O)c1sc(NC(=O)c2cccc(OC)c2)nc1C | {
"ESOL (logS)": -6.884439600000002,
"LogP": 2.889120000000002,
"Molecular Weight": 320.37000000000006,
"QED": 0.8571619529542742
} | C15H16N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[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']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([1... |
CC1C(=O)N(CC(O)CO)c2cc(N)ccc2N1C | {
"ESOL (logS)": -3.0467195999999994,
"LogP": -0.20670000000000055,
"Molecular Weight": 265.313,
"QED": 0.6581461885095864
} | C13H19N3O3 | ['CC1C(=O)N(CC(O)CO)c2cc(N)ccc2N1C'] | [] |
OCc1nnn(-c2nccs2)c1-c1ccc(F)c(F)c1F | {
"ESOL (logS)": -4.983363199999999,
"LogP": 2.3004,
"Molecular Weight": 312.276,
"QED": 0.7538315408478926
} | C12H7F3N4OS | ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', '[14*]c1nccs1', '[16*]c1ccc(F)c(F)c1F'] | [['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[14*]c1nccs1', ['9', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(F)c(F)c1F', ['14', '16']]] |
Cc1cccc(N(CCO)c2nc(-c3ccncc3)cs2)c1 | {
"ESOL (logS)": -7.3704116000000015,
"LogP": 3.6439200000000023,
"Molecular Weight": 311.41,
"QED": 0.7812668197917149
} | C17H17N3OS | ['[16*]c1cccc(C)c1', '[5*]N([5*])[5*]', '[4*]CCO', '[14*]c1csc([14*])n1', '[16*]c1ccncc1'] | [['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)NCC2CCCN2Cc2ccccc2)CC1 | {
"ESOL (logS)": -11.268812500000005,
"LogP": 0.661070000000004,
"Molecular Weight": 569.7320000000002,
"QED": 0.23054499781150978
} | C28H39N7O4S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C[8*]', '[16*]c1cccc(C(=N)N)c1', '[5*]NS(=O)(=O)N[5*]', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]NS(=O)(=O)N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]NS(=O)(=O)N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], [... |
COC(=O)C12CCC(C)(C)CC1[C@H]1C(=O)C[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 | {
"ESOL (logS)": -7.413736400000007,
"LogP": 6.580900000000008,
"Molecular Weight": 486.7370000000004,
"QED": 0.4252029985969397
} | C31H50O4 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C12CCC(C)(C)CC1[C@H]1C(=O)C[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*]C12CCC(C)(C)CC1[C@H]1C(=O)C[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C | {
"ESOL (logS)": -9.323580200000002,
"LogP": 2.2175999999999982,
"Molecular Weight": 466.5310000000003,
"QED": 0.3912926432777381
} | C23H34N2O8 | ['[3*]OC', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)CC([4*])C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC([4*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC([4*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C... |
Cc1ccc(CC(=O)N2CC=C(c3ccccc3Cl)CC2)cn1 | {
"ESOL (logS)": -6.412474000000002,
"LogP": 3.9018200000000034,
"Molecular Weight": 326.8270000000001,
"QED": 0.8566591930450029
} | C19H19ClN2O | ['[16*]c1ccc(C)nc1', '[1*]C(=O)C[8*]', '[5*]N1CC=C(c2ccccc2Cl)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CC=C(c2ccccc2Cl)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21 | {
"ESOL (logS)": -4.703791400000001,
"LogP": 3.103900000000001,
"Molecular Weight": 262.312,
"QED": 0.710957213399303
} | C17H14N2O | ['[7*]=Cc1nc2ccccc2n(C)c1=O', '[7*]=Cc1ccccc1'] | [['[7*]=Cc1nc2ccccc2n(C)c1=O', '[7*]=Cc1ccccc1', ['7', '7']]] |
COCc1cc(=O)[nH]c2cc(NC(=O)CC3CCCC3)ccc12 | {
"ESOL (logS)": -7.170966000000002,
"LogP": 3.1933000000000016,
"Molecular Weight": 314.38500000000005,
"QED": 0.8900447106905945
} | C18H22N2O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', ['8', '16']]] |
CCOC(=O)n1nc(-c2nc3cc(C)ccc3n2C)oc1=O | {
"ESOL (logS)": -3.7391006000000004,
"LogP": 1.70302,
"Molecular Weight": 302.2900000000001,
"QED": 0.7151369720187304
} | C14H14N4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)n1nc([14*])oc1=O', '[14*]c1nc2cc(C)ccc2n1C'] | [['[1*]C(=O)n1nc([14*])oc1=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)n1nc([14*])oc1=O', '[14*]c1nc2cc(C)ccc2n1C', ['14', '14']]] |
CC(C)(C)c1ccc(CN2CCC(NC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1 | {
"ESOL (logS)": -10.536429600000005,
"LogP": 6.735700000000007,
"Molecular Weight": 486.6030000000001,
"QED": 0.4333968181506325
} | C27H29F3N2OS | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F... |
Cc1cc(CCOC(=O)C(C)N)c(C)n1C1CC1 | {
"ESOL (logS)": -5.9419466,
"LogP": 1.8727399999999994,
"Molecular Weight": 250.34199999999998,
"QED": 0.8116318929355683
} | C14H22N2O2 | ['[9*]n1c(C)cc([16*])c1C', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C(=O)C(C)N', '[15*]C1CC1'] | [['[1*]C(=O)C(C)N', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '16']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']]] |
Cc1ccc(CN(C(=O)Cn2cc(Cl)c(=O)[nH]c2=O)C2CC2)cc1 | {
"ESOL (logS)": -6.430833000000001,
"LogP": 1.68962,
"Molecular Weight": 347.80200000000013,
"QED": 0.8939158448529444
} | C17H18ClN3O3 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc(Cl)c(=O)[nH]c1=O', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[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(=O)C[8*]', '[9*]n1cc(Cl)c(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1noc(Cc2ccccc2NC(=O)c2ccccn2)n1 | {
"ESOL (logS)": -5.8769024000000005,
"LogP": 2.6161200000000004,
"Molecular Weight": 294.314,
"QED": 0.7996056642048562
} | C16H14N4O2 | ['[14*]c1nc(C)no1', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[8*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
c1ccc(-c2nn3c(-c4[nH]nc5c4CCC5)nnc3s2)cc1 | {
"ESOL (logS)": -4.490802,
"LogP": 2.7316000000000003,
"Molecular Weight": 308.36999999999995,
"QED": 0.6178333501437437
} | C15H12N6S | ['[16*]c1ccccc1', '[14*]c1nn2c([14*])nnc2s1', '[14*]c1[nH]nc2c1CCC2'] | [['[14*]c1nn2c([14*])nnc2s1', '[14*]c1[nH]nc2c1CCC2', ['14', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccccc1', ['14', '16']]] |
CCCCc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CCCC)cc41)-c1cccc(C#C[C@@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)c1-3)c1ccc(CCCC)cc21.[Zn+2] | {
"ESOL (logS)": -20.79522879999998,
"LogP": 13.497199999999971,
"Molecular Weight": 1040.6439999999996,
"QED": 0.10579507942910459
} | C64H62N8O2Zn | ['[8*]CCCC', '[16*]c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc([16*])cc41)-c1cccc(C#C[C@@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)c1-3)c1ccc([16*])cc21', '[8*]CCCC', '[8*]CCCC', '[Zn+2]'] | [['[8*]CCCC', '[16*]c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc([16*])cc41)-c1cccc(C#C[C@@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)c1-3)c1ccc([16*])cc21', ['8', '16']], ['[8*]CCCC', '[16*]c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc([16*])cc41)-c1cccc(C#C[C@@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6... |
Cc1nn(CC(C)C(=O)N2CCN(C)CC2)c(C)c1Cl | {
"ESOL (logS)": -4.633638799999999,
"LogP": 1.56344,
"Molecular Weight": 298.818,
"QED": 0.8503440753722091
} | C14H23ClN4O | ['[9*]n1nc(C)c(Cl)c1C', '[1*]C(=O)C(C)C[8*]', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C(=O)C(C)C[8*]', '[9*]n1nc(C)c(Cl)c1C', ['8', '9']]] |
O=c1c2ccccc2nc2sc(Nc3cccc(Cl)c3)nn12 | {
"ESOL (logS)": -5.228216800000002,
"LogP": 3.701200000000002,
"Molecular Weight": 328.784,
"QED": 0.6092430790416384
} | C15H9ClN4OS | ['[14*]c1nn2c(=O)c3ccccc3nc2s1', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[5*]N[5*]', '[14*]c1nn2c(=O)c3ccccc3nc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
COc1c(C)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC)c(OC)c1OC | {
"ESOL (logS)": -15.443338000000004,
"LogP": 6.991120000000008,
"Molecular Weight": 416.6020000000002,
"QED": 0.3440503456889708
} | C26H40O4 | ['[3*]OC', '[16*]c1c([16*])c([16*])c(C)c([16*])c1[16*]', '[7*]=CC[8*]', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=C(C)C', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1c([16*])c([16*])c(C)c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1c([16*])c([16*])c(C)c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1c([16*])c([16*])c(C)c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1c([16*])c([16*])c(C)c([16*])c1[16*]', ['3', '16']], ['[7*]=CC[8*]', '[7*]=CCCC(=[7*])C'... |
Cc1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2C)c1 | {
"ESOL (logS)": -4.901100200000001,
"LogP": 3.138720000000001,
"Molecular Weight": 301.243,
"QED": 0.8662538312893514
} | C13H11F4N3O | ['[16*]c1cc(C)ccc1F', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n(C)n1', ['8', '14']]] |
COC(=O)C(C)NC(=O)N1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -3.3345384,
"LogP": -0.13029999999999964,
"Molecular Weight": 293.32700000000006,
"QED": 0.7811362205889759
} | C13H19N5O3 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']]] |
Cc1nn(C)c(C)c1C(C)NC(=O)NCC1CCCC1 | {
"ESOL (logS)": -5.8261042,
"LogP": 2.58734,
"Molecular Weight": 278.40000000000003,
"QED": 0.8890569195266151
} | C15H26N4O | ['[16*]c1c(C)nn(C)c1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]C([8*])C', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
COc1nc2ccc(C)cc2cc1/C=[N+](\[O-])Cc1ccccc1 | {
"ESOL (logS)": -6.820631600000002,
"LogP": 3.6812200000000024,
"Molecular Weight": 306.365,
"QED": 0.319606639969079
} | C19H18N2O2 | ['[3*]OC', '[8*]C/[N+]([O-])=C/c1cc2cc(C)ccc2nc1[14*]', '[16*]c1ccccc1'] | [['[3*]OC', '[8*]C/[N+]([O-])=C/c1cc2cc(C)ccc2nc1[14*]', ['3', '14']], ['[8*]C/[N+]([O-])=C/c1cc2cc(C)ccc2nc1[14*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)c1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1 | {
"ESOL (logS)": -7.969078600000003,
"LogP": 3.599400000000002,
"Molecular Weight": 412.4930000000003,
"QED": 0.5436378673894859
} | C25H24N4O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['8', '14']], ['[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c1ccccc1', ['16', '16']]] |
FC(F)(F)c1cccc(NC(S)=NCc2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -7.311412800000002,
"LogP": 5.256700000000003,
"Molecular Weight": 344.789,
"QED": 0.44299607463544
} | C15H12ClF3N2S | ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', '[5*]NC(S)=NC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[5*]NC(S)=NC[8*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*]NC(S)=NC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(CSc1nc(O)c2c(n1)CCC2)Nc1ccc(F)cc1 | {
"ESOL (logS)": -5.9187422000000005,
"LogP": 2.540800000000001,
"Molecular Weight": 319.361,
"QED": 0.6689499394670875
} | C15H14FN3O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(O)c2c(n1)CCC2', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(O)c2c(n1)CCC2', ['11', '14']]] |
N#CCc1nc2ccccc2n1C(=O)c1ccccc1 | {
"ESOL (logS)": -4.434215200000001,
"LogP": 2.7908800000000014,
"Molecular Weight": 261.284,
"QED": 0.7123143914450248
} | C16H11N3O | ['[8*]CC#N', '[6*]C(=O)n1c([14*])nc2ccccc21', '[16*]c1ccccc1'] | [['[6*]C(=O)n1c([14*])nc2ccccc21', '[16*]c1ccccc1', ['6', '16']], ['[8*]CC#N', '[6*]C(=O)n1c([14*])nc2ccccc21', ['8', '14']]] |
O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1nc[nH]n1 | {
"ESOL (logS)": -6.143197000000001,
"LogP": 2.1585,
"Molecular Weight": 394.41000000000014,
"QED": 0.707284238051221
} | C20H19FN6O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1F', '[14*]c1nc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc[nH]n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
COc1ccc(OC)c(NC2=NCCO2)c1 | {
"ESOL (logS)": -3.9881097999999997,
"LogP": 1.5019,
"Molecular Weight": 222.24399999999997,
"QED": 0.8416660199084757
} | C11H14N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]NC1=NCCO1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]NC1=NCCO1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
COc1cccc(N2CCN(C(=O)c3ccc(C[S+]([O-])c4cccc(Cl)c4)o3)CC2)c1 | {
"ESOL (logS)": -9.449029400000002,
"LogP": 4.211800000000004,
"Molecular Weight": 458.9670000000002,
"QED": 0.5173422404074429
} | C23H23ClN2O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]C[S+]([O-])c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]C[S+]([O-])c1cccc(Cl)c1', '[14*]c1ccc([14*])o1', ['8', '14']]] |
O=C(O)C(O)c1ccc(-n2cccc2)cc1 | {
"ESOL (logS)": -4.081827799999999,
"LogP": 1.5953,
"Molecular Weight": 217.22400000000002,
"QED": 0.8202905799576041
} | C12H11NO3 | ['[8*]C(O)C(=O)O', '[16*]c1ccc([16*])cc1', '[9*]n1cccc1'] | [['[8*]C(O)C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1ccc(Nc2nc(Nc3cccc(C)c3)cc(Oc3c(C)cc(C)cc3C)n2)cc1 | {
"ESOL (logS)": -11.048063600000004,
"LogP": 7.298200000000005,
"Molecular Weight": 424.54800000000023,
"QED": 0.3400203935111155
} | C27H28N4O | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1cccc(C)c1', '[3*]O[3*]', '[16*]c1c(C)cc(C)cc1C'] | [['[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1c(C)cc(C)cc1C', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '1... |
O=S(=O)(/N=C(\[O-])c1ccc(Br)o1)C1CCCC1 | {
"ESOL (logS)": -4.6827484,
"LogP": 1.4214,
"Molecular Weight": 321.17200000000014,
"QED": 0.6225809432664817
} | C10H11BrNO4S- | ['O=S(=O)(/N=C(\\[O-])c1ccc(Br)o1)C1CCCC1'] | [] |
Cc1cnc(NC(=O)NCc2nnc3n2CCCCC3)s1 | {
"ESOL (logS)": -4.749054599999999,
"LogP": 2.0911199999999996,
"Molecular Weight": 306.39500000000004,
"QED": 0.9090658842837738
} | C13H18N6OS | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCCCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nnc2n1CCCCC2', ['8', '14']]] |
Cc1cc(F)ccc1NC(=O)Cn1cc(S(N)(=O)=O)cn1 | {
"ESOL (logS)": -4.6629548,
"LogP": 0.6167199999999999,
"Molecular Weight": 312.326,
"QED": 0.8623735079491817
} | C12H13FN4O3S | ['[16*]c1ccc(F)cc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc(S(N)(=O)=O)cn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(S(N)(=O)=O)cn1', ['8', '9']]] |
NCC(CC(=O)O)c1ccc(OCc2ccc(Cl)s2)cc1 | {
"ESOL (logS)": -8.847490400000002,
"LogP": 3.4975000000000014,
"Molecular Weight": 325.817,
"QED": 0.8168794138993756
} | C15H16ClNO3S | ['[8*]C(CN)CC(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc(Cl)s1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1ccc(Cl)s1', ['8', '14']], ['[8*]C(CN)CC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=c1c(/C=C/c2ccc(Cl)cc2)coc2ccccc12 | {
"ESOL (logS)": -5.849485200000002,
"LogP": 4.616800000000003,
"Molecular Weight": 282.726,
"QED": 0.6865413161188294
} | C17H11ClO2 | ['[7*]=Cc1coc2ccccc2c1=O', '[7*]=Cc1ccc(Cl)cc1'] | [['[7*]=Cc1coc2ccccc2c1=O', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']]] |
Cc1ccc(C(=O)NCCNC(=O)c2cnc3ccc(C)cn23)cc1 | {
"ESOL (logS)": -6.5595412,
"LogP": 2.1109399999999994,
"Molecular Weight": 336.3950000000001,
"QED": 0.7008377103209976
} | C19H20N4O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -7.870398400000001,
"LogP": 2.849500000000001,
"Molecular Weight": 385.35700000000014,
"QED": 0.20687483589624708
} | C17H11N3O6S | ['[1*]C([6*])=O', '[3*]O[3*]', '[14*]c1cc(=O)c([16*])co1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ncccn1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[14*]c1cc(=O)c([16*])co1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)c([16*])co1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
COCCN1CC2CN(Cc3cccnc3)CCN2C1=O | {
"ESOL (logS)": -5.4856494,
"LogP": 0.6497999999999995,
"Molecular Weight": 290.367,
"QED": 0.7987700041985566
} | C15H22N4O2 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCN2C(=O)N([10*])CC2C1', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN2C(=O)N([10*])CC2C1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCN2C(=O)N([10*])CC2C1', ['8', '10']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCOC(=O)c1c(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)n1C | {
"ESOL (logS)": -6.072302400000002,
"LogP": 2.0098400000000005,
"Molecular Weight": 387.43600000000015,
"QED": 0.7494904977185001
} | C20H25N3O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1c(C)c([16*])c(C)n1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1c(C)c([16*])c(C)n1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[14... |
c1ccc(CNc2nc(-c3ccoc3)nc3ccccc23)cc1 | {
"ESOL (logS)": -7.174560800000002,
"LogP": 4.501900000000003,
"Molecular Weight": 301.34900000000005,
"QED": 0.6026289113304907
} | C19H15N3O | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccoc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccoc1', ['14', '16']]] |
O=S(=O)(c1ccc(Br)cc1F)N1CCCC(O)C1 | {
"ESOL (logS)": -4.244995600000001,
"LogP": 1.7336,
"Molecular Weight": 338.19800000000015,
"QED": 0.8936321486519009
} | C11H13BrFNO3S | ['[12*]S(=O)(=O)c1ccc(Br)cc1F', '[5*]N1CCCC(O)C1'] | [['[5*]N1CCCC(O)C1', '[12*]S(=O)(=O)c1ccc(Br)cc1F', ['5', '12']]] |
CC(=O)c1ccc(Cl)c(NC(=O)c2ccsc2)c1 | {
"ESOL (logS)": -5.959969600000001,
"LogP": 3.8564000000000016,
"Molecular Weight": 279.748,
"QED": 0.8674363024776282
} | C13H10ClNO2S | ['[6*]C(C)=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
O=c1oc2cccnc2n1Cc1ncc(-c2ccc(F)cc2)o1 | {
"ESOL (logS)": -5.377983400000001,
"LogP": 2.831900000000001,
"Molecular Weight": 311.272,
"QED": 0.5814122847315686
} | C16H10FN3O3 | ['[9*]n1c(=O)oc2cccnc21', '[8*]C[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccc(F)cc1'] | [['[8*]C[8*]', '[9*]n1c(=O)oc2cccnc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C1N[C@H]2O[C@@]3(C[C@@H]1n1c2nc2ccccc2c1=O)c1ccccc1N1C(=O)C2(CC2)N[C@H]13 | {
"ESOL (logS)": -2.7328604000000007,
"LogP": 1.1902999999999997,
"Molecular Weight": 441.44700000000023,
"QED": 0.543091074945582
} | C24H19N5O4 | ['O=C1N[C@H]2O[C@@]3(C[C@@H]1n1c2nc2ccccc2c1=O)c1ccccc1N1C(=O)C2(CC2)N[C@H]13'] | [] |
CNC(=O)c1cccc(CCNCc2nc3ccccc3n2C)c1 | {
"ESOL (logS)": -7.3100304,
"LogP": 2.2652,
"Molecular Weight": 322.41200000000003,
"QED": 0.68454424809913
} | C19H22N4O | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2n1C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2n1C', ['8', '14']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(Cl)s3)nnc12 | {
"ESOL (logS)": -8.806536000000001,
"LogP": 3.9201000000000024,
"Molecular Weight": 416.91500000000013,
"QED": 0.2704904090167172
} | C18H13ClN4O2S2 | ['[8*]CC=C', '[9*]n1c(=O)c2ccccc2n2c([14*])nnc12', '[11*]S[11*]', '[4*]CC([6*])=O', '[14*]c1ccc(Cl)s1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[14*]c1ccc(Cl)s1', ['6', '14']], ['[8*]CC=C', '[9*]n1c(=O)c2ccccc2n2c([14*])nnc12', ['8', '9']], ['[11*]S[11*]', '[9*]n1c(=O)c2ccccc2n2c([14*])nnc12', ['11', '14']]] |
CC(=O)NC(CC(=O)Nc1ccnn1C(C)C)c1ccc(C)cc1 | {
"ESOL (logS)": -7.7965838000000005,
"LogP": 2.9784200000000016,
"Molecular Weight": 328.41600000000005,
"QED": 0.8557102906476944
} | C18H24N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C(C)C', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cn1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)ccc1=O | {
"ESOL (logS)": -4.5644378,
"LogP": 2.4324000000000003,
"Molecular Weight": 329.35900000000004,
"QED": 0.7345740830736565
} | C20H15N3O2 | ['[16*]c1ccc(=O)n(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C#Cc2ccccn2)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#Cc2ccccn2)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1', ['6', '16']]] |
Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccncc2)cc1 | {
"ESOL (logS)": -7.4695164000000025,
"LogP": 4.548900000000002,
"Molecular Weight": 365.43700000000007,
"QED": 0.7106442210279179
} | C20H23N5O2 | ['[14*]c1cc([14*])n(C)n1', '[8*]C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccncc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)(C)C', '[14*]c1cc(... |
Nc1c(-c2ccccc2)nnn1Cc1ccccc1Cl | {
"ESOL (logS)": -5.529720000000001,
"LogP": 3.229000000000002,
"Molecular Weight": 284.75,
"QED": 0.8032040586139347
} | C15H13ClN4 | ['[9*]n1nnc([14*])c1N', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[8*]C[8*]', '[9*]n1nnc([14*])c1N', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[9*]n1nnc([14*])c1N', '[16*]c1ccccc1', ['14', '16']]] |
CN1CCN(C(=O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)CC1 | {
"ESOL (logS)": -6.655251200000001,
"LogP": 2.991100000000001,
"Molecular Weight": 360.4610000000001,
"QED": 0.7182246061612322
} | C22H24N4O | ['[5*]N1CCN(C)CC1', '[1*]C(=O)C[8*]', '[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc([14*])c1[14*]', ['8', '9']], ['[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']], ['[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)N1CCC(C(=O)n2nc(C)c(Br)c2C)CC1 | {
"ESOL (logS)": -3.7124202000000013,
"LogP": 2.1611400000000005,
"Molecular Weight": 328.21000000000015,
"QED": 0.7937963899881103
} | C13H18BrN3O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[6*]C(=O)n1nc(C)c(Br)c1C'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C(=O)n1nc(C)c(Br)c1C', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=C(Nc1ccc(Cl)cn1)Nc1ccc([C@@H]2CNCCO2)cc1Cl | {
"ESOL (logS)": -6.2016422,
"LogP": 3.6933000000000016,
"Molecular Weight": 367.2360000000001,
"QED": 0.7735392733423829
} | C16H16Cl2N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[13*][C@@H]1CNCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[13*][C@@H]1CNCCO1', '[16*]c1ccc([16*])c(Cl)c1', ['13', '16']]] |
CCc1ccccc1NC(=O)C(C)n1nc(-c2ccc(C)c(C)c2)ccc1=O | {
"ESOL (logS)": -8.240147600000004,
"LogP": 4.289240000000003,
"Molecular Weight": 375.47200000000015,
"QED": 0.7234783125201514
} | C23H25N3O2 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C([8*])C', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
COc1ccc(C)cc1CN(C)C(=O)c1ccc(Cl)cn1 | {
"ESOL (logS)": -6.585876000000001,
"LogP": 3.324220000000002,
"Molecular Weight": 304.777,
"QED": 0.8699215657557664
} | C16H17ClN2O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
Cn1cc(C(=O)N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc21 | {
"ESOL (logS)": -7.167691000000002,
"LogP": 3.6129000000000024,
"Molecular Weight": 401.22000000000014,
"QED": 0.4115197936714751
} | C17H13BrN4O3 | ['[16*]c1cn(C)c2ccccc12', '[6*]C(=O)N/N=C/c1ccc(Br)c([N+](=O)[O-])c1'] | [['[6*]C(=O)N/N=C/c1ccc(Br)c([N+](=O)[O-])c1', '[16*]c1cn(C)c2ccccc12', ['6', '16']]] |
CC(C)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 | {
"ESOL (logS)": -5.387489400000001,
"LogP": 1.6093000000000002,
"Molecular Weight": 296.39200000000005,
"QED": 0.9176546327718156
} | C14H20N2O3S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(C(=O)Cn2nnc3ccccc3c2=O)c(OC)c1 | {
"ESOL (logS)": -6.160716799999999,
"LogP": 1.6915999999999998,
"Molecular Weight": 325.32400000000007,
"QED": 0.6639102807790381
} | C17H15N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)C[8*]', '[9*]n1nnc2ccccc2c1=O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']]] |
CCc1cccc(C)c1NC(=O)CSc1nnc2n1CCCCC2 | {
"ESOL (logS)": -7.551656400000002,
"LogP": 3.6061200000000024,
"Molecular Weight": 344.4840000000002,
"QED": 0.8419672446008867
} | C18H24N4OS | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc2n1CCCCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc2n1CCCCC2', ['11', '14']]] |
Cc1ccc(-n2nnnc2SCc2csc(C)n2)cc1 | {
"ESOL (logS)": -6.126781400000001,
"LogP": 3.027940000000002,
"Molecular Weight": 303.41600000000005,
"QED": 0.693423110889938
} | C13H13N5S2 | ['[16*]c1ccc(C)cc1', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1csc(C)n1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
N#CN=C1N(Cc2cccc(N)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(N)c1 | {
"ESOL (logS)": -11.065028800000002,
"LogP": 3.950280000000002,
"Molecular Weight": 560.7020000000001,
"QED": 0.18930570626153262
} | C34H36N6O2 | ['[5*]N1C(=NC#N)N([5*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', '[4*]C[8*]', '[16*]c1cccc(N)c1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1cccc(N)c1'] | [['[4*]C[8*]', '[5*]N1C(=NC#N)N([5*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1C(=NC#N)N([5*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', ['4', '5']], ['[8*]C[8*]', '[5*]N1C(=NC#N)N([5*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[5*]N1C(=NC#N)N([5*])[C@H](... |
Nc1cccc2ccnc(C(=O)Nc3nccs3)c12 | {
"ESOL (logS)": -4.1252194,
"LogP": 2.5258000000000003,
"Molecular Weight": 270.317,
"QED": 0.701049231911497
} | C13H10N4OS | ['[14*]c1nccc2cccc(N)c12', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nccc2cccc(N)c12', ['6', '14']]] |
O=C(O)CSc1ncnc2scc(-c3ccccc3)c12 | {
"ESOL (logS)": -6.505806000000001,
"LogP": 3.535000000000001,
"Molecular Weight": 302.38000000000005,
"QED": 0.589758932067487
} | C14H10N2O2S2 | ['[4*]CC(=O)O', '[11*]S[11*]', '[14*]c1ncnc2scc([16*])c12', '[16*]c1ccccc1'] | [['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncnc2scc([16*])c12', ['11', '14']], ['[14*]c1ncnc2scc([16*])c12', '[16*]c1ccccc1', ['16', '16']]] |
Cc1cc(C)c(S(=O)(=O)N2CCN(c3ncccn3)CC2)c(C)c1 | {
"ESOL (logS)": -5.0830660000000005,
"LogP": 1.91276,
"Molecular Weight": 346.45600000000013,
"QED": 0.849285186556379
} | C17H22N4O2S | ['[12*]S(=O)(=O)c1c(C)cc(C)cc1C', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(C)cc(C)cc1C', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']]] |
COc1ccccc1N1CCN(CC(O)c2ccc(O)c(C(N)=O)c2)CC1 | {
"ESOL (logS)": -6.842748400000001,
"LogP": 1.3553000000000002,
"Molecular Weight": 371.4370000000002,
"QED": 0.7090268560837594
} | C20H25N3O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CC([8*])O', '[16*]c1ccc(O)c([16*])c1', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
N=C(N)c1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -9.520529900000001,
"LogP": 1.7502699999999998,
"Molecular Weight": 426.42900000000014,
"QED": 0.301001272963361
} | C21H22N4O6 | ['[16*]c1ccc(C(=N)N)cc1', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*][C@H]([8*])CC(=O)O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C(=N)N)cc1', ['5', '16']], ['[4*][C@H]([8*])CC(=O)O', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1cccc(CNC(=O)CNC(=O)c2ccccc2F)c1 | {
"ESOL (logS)": -7.095973399999999,
"LogP": 1.8804999999999996,
"Molecular Weight": 316.332,
"QED": 0.8549171347068636
} | C17H17FN2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '1... |
Cc1ccc2c(cnn2C(=O)CCC(=O)NCc2ccccc2)c1 | {
"ESOL (logS)": -7.143913600000001,
"LogP": 3.081520000000001,
"Molecular Weight": 321.38,
"QED": 0.7852278847022054
} | C19H19N3O2 | ['[1*]C(=O)CCC(=O)n1ncc2cc(C)ccc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC(=O)n1ncc2cc(C)ccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=C1C=C(C)n2ncc(C(=O)NCCCCCC)c2N1 | {
"ESOL (logS)": -7.470797599999999,
"LogP": 2.9932000000000007,
"Molecular Weight": 274.36799999999994,
"QED": 0.783973046453361
} | C15H22N4O | ['[16*]c1cnn2c1NC(=C)C=C2C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn2c1NC(=C)C=C2C', ['6', '16']]] |
CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 | {
"ESOL (logS)": -6.616087600000001,
"LogP": 3.497300000000002,
"Molecular Weight": 313.35300000000007,
"QED": 0.9383966195498344
} | C18H19NO4 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1c(C(=O)NCCCN(C)S(C)(=O)=O)cnn1C(C)(C)C | {
"ESOL (logS)": -6.5362414,
"LogP": 0.9578200000000001,
"Molecular Weight": 330.45400000000006,
"QED": 0.7874223095784157
} | C14H26N4O3S | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])C', '[12*]S(C)(=O)=O', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1ncc([16*])c1C', ['8', '9']]] |
NC(=O)[C@@H]1CCCN1C1CC[NH+](C2CCCC2)CC1 | {
"ESOL (logS)": -3.4011158000000004,
"LogP": -0.07399999999999851,
"Molecular Weight": 266.409,
"QED": 0.7509639824287039
} | C15H28N3O+ | ['[6*]C(N)=O', '[5*]N1CCC[C@H]1[13*]', '[5*][NH+]1CCC([15*])CC1', '[15*]C1CCCC1'] | [['[5*]N1CCC[C@H]1[13*]', '[5*][NH+]1CCC([15*])CC1', ['5', '15']], ['[5*][NH+]1CCC([15*])CC1', '[15*]C1CCCC1', ['5', '15']], ['[6*]C(N)=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']]] |
NC(=O)c1cccc(CNC(=O)Nc2cnn(CC3CCCO3)c2)c1 | {
"ESOL (logS)": -6.8151003999999995,
"LogP": 1.4826999999999992,
"Molecular Weight": 343.3870000000001,
"QED": 0.73742600758253
} | C17H21N5O3 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13... |
Cc1cc2n(n1)CCCN2C(=O)CCC(=O)NCc1ccccn1 | {
"ESOL (logS)": -6.0682922,
"LogP": 1.4198199999999994,
"Molecular Weight": 327.38800000000003,
"QED": 0.9005000664451334
} | C17H21N5O2 | ['[5*]N1CCCn2nc(C)cc21', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N1CCCn2nc(C)cc21', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
O=C(CCNC(=O)c1ccsc1)Nc1ccc(F)cc1F | {
"ESOL (logS)": -6.888502000000001,
"LogP": 2.7849000000000004,
"Molecular Weight": 310.32500000000005,
"QED": 0.8919577585891559
} | C14H12F2N2O2S | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
CCn1cc(C(=O)NC(=S)Nc2ccc(C)cc2)c(-c2ccccc2)nc1=O | {
"ESOL (logS)": -6.891615400000002,
"LogP": 3.365420000000001,
"Molecular Weight": 392.48400000000015,
"QED": 0.6660659517782587
} | C21H20N4O2S | ['[8*]CC', '[9*]n1cc([16*])c([14*])nc1=O', '[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[16*]c1ccc(C)cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])nc1=O', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c([14*])nc1=O', ['8', '9']], ['[9*]n1cc([16*])c([14*])nc1=O', '[16*]c1ccccc1', ['14', '16']]] |
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