smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccccc1-c1nnc(-c2ccc(C(=O)N/N=C/c3ccccc3O)cc2)o1 | {
"ESOL (logS)": -8.700881200000001,
"LogP": 3.881700000000002,
"Molecular Weight": 414.4210000000001,
"QED": 0.3659702860926865
} | C23H18N4O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)N/N=C/c1ccccc1O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(=O)N/N=C/c1ccccc1O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(NCc1ccccc1)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1 | {
"ESOL (logS)": -11.858148000000005,
"LogP": 6.539700000000007,
"Molecular Weight": 491.63500000000033,
"QED": 0.30845244258694665
} | C32H33N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1nc2cc([16*])ccc2[nH]1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2[nH]1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*... |
COC(=O)c1cccc(NC(=O)N(C)Cc2cccc(C#N)c2)c1 | {
"ESOL (logS)": -6.370313800000002,
"LogP": 3.0087800000000016,
"Molecular Weight": 323.35200000000003,
"QED": 0.876849894576998
} | C18H17N3O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ... |
CC(C)Cn1c(=O)c2sccc2n2c(=O)n(Cc3ccc(Br)cc3)nc12 | {
"ESOL (logS)": -7.128348200000001,
"LogP": 3.3392000000000017,
"Molecular Weight": 433.3310000000001,
"QED": 0.49619200645932265
} | C18H17BrN4O2S | ['[8*]CC(C)C', '[9*]n1nc2n([9*])c(=O)c3sccc3n2c1=O', '[8*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[8*]CC(C)C', '[9*]n1nc2n([9*])c(=O)c3sccc3n2c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc2n([9*])c(=O)c3sccc3n2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CC(C)C(=O)Nc1ccc(C(=O)N(CCC#N)CCC#N)cc1 | {
"ESOL (logS)": -8.2336284,
"LogP": 2.5506600000000006,
"Molecular Weight": 312.373,
"QED": 0.836255650742706
} | C17H20N4O2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]CCC#N'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(C)s1 | {
"ESOL (logS)": -5.1761984000000005,
"LogP": 3.4361200000000025,
"Molecular Weight": 315.394,
"QED": 0.797650845778188
} | C17H17NO3S | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCCc2c([16*])cccc21', '[1*]C([6*])=O', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCc2c([16*])cccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCCc2c([16*])cccc21', ['6', '16']]] |
CC(C)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1 | {
"ESOL (logS)": -5.944928600000002,
"LogP": 3.7569000000000017,
"Molecular Weight": 319.36800000000005,
"QED": 0.6215054777601247
} | C18H17N5O | ['[8*]C(C)C', '[16*]c1cccc([16*])c1', '[14*]c1cn2nc([14*])nc2c(N)n1', '[14*]c1ccco1'] | [['[8*]C(C)C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1cn2nc([14*])nc2c(N)n1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1cn2nc([14*])nc2c(N)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1ccc(CC(=O)Nc2ccccc2N2CCOCC2)cc1 | {
"ESOL (logS)": -6.358538000000001,
"LogP": 3.0128200000000014,
"Molecular Weight": 310.3970000000001,
"QED": 0.9436397069369524
} | C19H22N2O2 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COc1cccc(/C=C2\CCC(C)(CN(C)C)C2=O)c1 | {
"ESOL (logS)": -6.1928532,
"LogP": 3.009400000000001,
"Molecular Weight": 273.3759999999999,
"QED": 0.7898105112215401
} | C17H23NO2 | ['[3*]OC', '[7*]=Cc1cccc([16*])c1', '[7*]=C1CCC([15*])(C)C1=O', '[4*]C[8*]', '[5*]N(C)C'] | [['[3*]OC', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[7*]=Cc1cccc([16*])c1', '[7*]=C1CCC([15*])(C)C1=O', ['7', '7']], ['[4*]C[8*]', '[7*]=C1CCC([15*])(C)C1=O', ['8', '15']]] |
O=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)CC(Cc1ccc(F)cc1)CCO2 | {
"ESOL (logS)": -7.466746400000003,
"LogP": 3.9710000000000036,
"Molecular Weight": 402.42200000000014,
"QED": 0.5705451762292771
} | C21H23FN2O5 | ['[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1', '[5*]N1CCC2(CC1)CC([15*])CCO2', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC([15*])CCO2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCC2(CC1)CC([15*])CCO2', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc(Nc2c(-c3c[nH]c4ccccc34)nc3cc(C)ccn23)cc1 | {
"ESOL (logS)": -7.596249400000002,
"LogP": 5.843040000000004,
"Molecular Weight": 352.4410000000001,
"QED": 0.4281199881710025
} | C23H20N4 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[14*]c1nc2cc(C)ccn2c1[14*]', '[16*]c1c[nH]c2ccccc12'] | [['[5*]N[5*]', '[14*]c1nc2cc(C)ccn2c1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[14*]c1nc2cc(C)ccn2c1[14*]', '[16*]c1c[nH]c2ccccc12', ['14', '16']]] |
CC(C)CCc1cn(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)nn1 | {
"ESOL (logS)": -9.0846236,
"LogP": 4.639000000000003,
"Molecular Weight": 367.42800000000005,
"QED": 0.6666376323244485
} | C20H22FN5O | ['[8*]CCC(C)C', '[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[8*]CCC(C)C', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=c1[nH]c(CNc2ccccc2)nn1Cc1cccc(F)c1 | {
"ESOL (logS)": -6.487257200000001,
"LogP": 2.3709000000000007,
"Molecular Weight": 298.321,
"QED": 0.7599096475605771
} | C16H15FN4O | ['[9*]n1nc([14*])[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1nc([14*])[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[9*]n1nc([14*])[nH]c1=O', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(NCCc1ccccc1F)C1CCCN1C(=O)c1cccs1 | {
"ESOL (logS)": -7.2197884000000005,
"LogP": 2.8507000000000007,
"Molecular Weight": 346.427,
"QED": 0.9049930527371238
} | C18H19FN2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1F', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1cccc(N2CCN(C(=O)C3CCN(C)C(=O)C3)CC2)c1 | {
"ESOL (logS)": -4.6144652,
"LogP": 1.2121999999999997,
"Molecular Weight": 331.4160000000001,
"QED": 0.8354565652090808
} | C18H25N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CCN(C)C(=O)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', '[15*]C1CCN(C)C(=O)C1', ['6', '15']]] |
COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C | {
"ESOL (logS)": -10.113082400000003,
"LogP": 3.4788400000000026,
"Molecular Weight": 412.4860000000002,
"QED": 0.49001303690080356
} | C23H28N2O5 | ['[3*]OC', '[4*]CC([8*])C', '[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC([8*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC([8*])C', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[10*]N1CCCC1=O'... |
O=[N+]([O-])c1cc2c(c(CSc3ncccn3)c1)OCOC2 | {
"ESOL (logS)": -5.833421000000001,
"LogP": 2.5436000000000005,
"Molecular Weight": 305.3150000000001,
"QED": 0.3710160286951409
} | C13H11N3O4S | ['[16*]c1cc([N+](=O)[O-])cc2c1OCOC2', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ncccn1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cc([N+](=O)[O-])cc2c1OCOC2', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
O=C(Nc1cccc(OCC2CCCO2)c1)N(CCO)C1CC1 | {
"ESOL (logS)": -8.017201799999999,
"LogP": 2.2329999999999997,
"Molecular Weight": 320.38900000000007,
"QED": 0.8080743331652395
} | C17H24N2O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N([5*])[5*]', '[4*]CCO', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5... |
COC(=O)c1cnn2c1ncc1c(=O)n(-c3ccc(OC(F)(F)F)cc3)ccc12 | {
"ESOL (logS)": -5.751402799999999,
"LogP": 2.7186000000000003,
"Molecular Weight": 404.30400000000003,
"QED": 0.48821034838396743
} | C18H11F3N4O4 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1ccc2c(cnc3c([16*])cnn32)c1=O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1ccc2c(cnc3c([16*])cnn32)c1=O', ['6', '16']], ['[9*]n1ccc2c(cnc3c([16*])cnn32)c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
C=CCNC(c1c(C)nn(-c2ccccc2)c1C)C(F)(F)F | {
"ESOL (logS)": -7.630805200000001,
"LogP": 3.868140000000002,
"Molecular Weight": 309.335,
"QED": 0.8498255592408731
} | C16H18F3N3 | ['[4*]CC=C', '[5*]N[5*]', '[4*]C([8*])C(F)(F)F', '[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1'] | [['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(F)(F)F', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
CC(C)C1c2ccccc2CCN1C(=O)CNCC1(O)CCCCC1 | {
"ESOL (logS)": -7.269409800000002,
"LogP": 3.0532000000000012,
"Molecular Weight": 344.49900000000014,
"QED": 0.8630883443814714
} | C21H32N2O2 | ['[5*]N1CCc2ccccc2C1C(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc2C1C(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1(O)CCCCC1', ['8', '15']]] |
O=C1CC(c2ccc(S(=O)(=O)NCCOc3ccccc3)cc2)CN1 | {
"ESOL (logS)": -7.896559,
"LogP": 1.6473999999999998,
"Molecular Weight": 360.435,
"QED": 0.7355125721821706
} | C18H20N2O4S | ['[15*]C1CNC(=O)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[15*]C1CNC(=O)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['15', '16']]] |
O=C(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccc1Cl | {
"ESOL (logS)": -9.259781600000002,
"LogP": 5.454800000000003,
"Molecular Weight": 410.84800000000007,
"QED": 0.6069118305532262
} | C19H14ClF3N2OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC1CN(Cc2ccccc2OCC2CC2)CC(C(N)=O)O1 | {
"ESOL (logS)": -6.813718,
"LogP": 1.5499999999999998,
"Molecular Weight": 304.39,
"QED": 0.8658302583256138
} | C17H24N2O3 | ['[5*]N1CC([13*])OC(C)C1', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC([13*])OC(C)C1', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CC([13*])OC(C)C1', ['6', '13']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(Nc1cccc(Br)c1)c1cccc([N+](=O)[O-])c1O | {
"ESOL (logS)": -5.842775800000001,
"LogP": 3.3152000000000013,
"Molecular Weight": 337.1290000000001,
"QED": 0.6637518325115344
} | C13H9BrN2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Br)c1', '[16*]c1cccc([N+](=O)[O-])c1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1O', ['6', '16']]] |
Cc1ccccc1NC(=O)C1(C)Sc2ccccc2N(C)C1=O | {
"ESOL (logS)": -5.260189800000002,
"LogP": 3.4609200000000016,
"Molecular Weight": 326.4210000000001,
"QED": 0.8599354774964407
} | C18H18N2O2S | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1(C)Sc2ccccc2N(C)C1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1(C)Sc2ccccc2N(C)C1=O', ['6', '13']]] |
Cc1nc(NC(=O)CNC(=O)c2ccoc2)sc1SCC#N | {
"ESOL (logS)": -7.049748599999999,
"LogP": 2.0286999999999997,
"Molecular Weight": 336.3980000000001,
"QED": 0.7814665578300332
} | C13H12N4O3S2 | ['[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1', '[11*]S[11*]', '[4*]CC#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC#N', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc(C)c([14*])s1',... |
O=C(CCCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)c2ncccc12 | {
"ESOL (logS)": -7.1403158000000015,
"LogP": 2.503800000000001,
"Molecular Weight": 411.43900000000014,
"QED": 0.6232806531107489
} | C20H17N3O5S | ['[1*]C(=O)CCC[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O', '[5*]N[5*]', '[16*]c1ccc(O)c2ncccc12'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c2ncccc12', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O', ['8', '10']]] |
COCCC1(CNC(=O)NCc2ccco2)CCCC1 | {
"ESOL (logS)": -8.1139726,
"LogP": 2.675700000000001,
"Molecular Weight": 280.36800000000005,
"QED": 0.8068203941723237
} | C15H24N2O3 | ['[3*]OC', '[4*]CC[8*]', '[15*]C1([15*])CCCC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]CC[8*]', '[15*]C1([15*])CCCC1', ['8', '15']], ['[4*]C[8*]', '[1... |
CC(C)Cn1ncc(C(=O)N2CCOCC23CCC3)c1C(F)F | {
"ESOL (logS)": -6.3749590000000005,
"LogP": 2.8718000000000012,
"Molecular Weight": 327.37499999999994,
"QED": 0.8542002224038794
} | C16H23F2N3O2 | ['[8*]CC(C)C', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N1CCOCC12CCC2', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCOCC12CCC2', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC(C)C', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[8*]C(F)F', '[9*]n1ncc([16*])c1[14*]', ['8', '14']]] |
C[C@@H]1C[NH2+]CC[C@H]1c1cc(Cl)ccc1Br | {
"ESOL (logS)": -4.066927800000001,
"LogP": 2.789300000000001,
"Molecular Weight": 289.624,
"QED": 0.8186227286304975
} | C12H16BrClN+ | ['[15*][C@@H]1CC[NH2+]C[C@H]1C', '[16*]c1cc(Cl)ccc1Br'] | [['[15*][C@@H]1CC[NH2+]C[C@H]1C', '[16*]c1cc(Cl)ccc1Br', ['15', '16']]] |
CC(C)Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1 | {
"ESOL (logS)": -7.5023334,
"LogP": 2.6785000000000005,
"Molecular Weight": 311.432,
"QED": 0.8899941443957422
} | C13H17N3O2S2 | ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(SC(C)C(N)=O)c2c3c(sc2n1)CCC3 | {
"ESOL (logS)": -5.029407000000001,
"LogP": 2.454320000000001,
"Molecular Weight": 293.4170000000001,
"QED": 0.696926220784893
} | C13H15N3OS2 | ['[14*]c1nc(C)nc2sc3c(c12)CCC3', '[11*]S[11*]', '[4*]C(C)C(N)=O'] | [['[4*]C(C)C(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)nc2sc3c(c12)CCC3', ['11', '14']]] |
O=C(NCC1CCCO1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | {
"ESOL (logS)": -5.453518000000001,
"LogP": 1.4214999999999995,
"Molecular Weight": 347.4150000000002,
"QED": 0.8925337800780102
} | C18H25N3O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CNC(=O)c1ccc(CNCc2cccnc2OC2CCCC2)cc1 | {
"ESOL (logS)": -8.651533800000001,
"LogP": 3.0524000000000013,
"Molecular Weight": 339.43900000000014,
"QED": 0.8137346282886755
} | C20H25N3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16'... |
C[C@H](C#N)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1 | {
"ESOL (logS)": -7.096272400000002,
"LogP": 4.209780000000003,
"Molecular Weight": 318.40500000000003,
"QED": 0.6742826928480895
} | C18H14N4S | ['[4*][C@H](C)C#N', '[11*]S[11*]', '[14*]c1nnc([14*])c([14*])n1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*][C@H](C)C#N', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])c([14*])n1', ['11', '14']], ['[14*]c1nnc([14*])c([14*])n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nnc([14*])c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2cncn2c1 | {
"ESOL (logS)": -8.368395000000003,
"LogP": 4.587600000000004,
"Molecular Weight": 376.4850000000001,
"QED": 0.5542202245875549
} | C21H20N4OS | ['[1*]C(=O)C(C)(C)C([8*])[8*]', '[5*]N[5*]', '[14*]c1nccs1', '[16*]c1ccccc1', '[16*]c1ccc2cncn2c1'] | [['[1*]C(=O)C(C)(C)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C(=O)C(C)(C)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C(C)(C)C([8*])[8*]', '[16*]c1ccc2cncn2c1', ['8', '16']]] |
CCCCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(OC)c1 | {
"ESOL (logS)": -24.2915936,
"LogP": 10.103899999999996,
"Molecular Weight": 593.8930000000003,
"QED": 0.12035083542463629
} | C38H59NO4 | ['[4*]CCCCCCCCCCCCCCCCCC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1[15*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCCCCCCCCCCCCCC', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1[15*]', '[16*]c1cccc([16*])c1', ['15', '16']]] |
NC(=O)Nc1cccc(C(=O)OCc2nccs2)c1 | {
"ESOL (logS)": -5.311432,
"LogP": 1.9907000000000001,
"Molecular Weight": 277.30499999999995,
"QED": 0.8354474095230038
} | C12H11N3O3S | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
CSc1nc(Nc2ccc(Cl)cc2)c(C#N)c(-c2cccc(F)c2)n1 | {
"ESOL (logS)": -8.025374400000002,
"LogP": 5.273280000000003,
"Molecular Weight": 370.8400000000001,
"QED": 0.5001495054661758
} | C18H12ClFN4S | ['[11*]SC', '[14*]c1nc([14*])c(C#N)c([14*])n1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[16*]c1cccc(F)c1'] | [['[5*]N[5*]', '[14*]c1nc([14*])c(C#N)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[11*]SC', '[14*]c1nc([14*])c(C#N)c([14*])n1', ['11', '14']], ['[14*]c1nc([14*])c(C#N)c([14*])n1', '[16*]c1cccc(F)c1', ['14', '16']]] |
NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(F)cc2)cc1 | {
"ESOL (logS)": -6.4966102,
"LogP": 2.0444000000000004,
"Molecular Weight": 322.361,
"QED": 0.8825693235994748
} | C15H15FN2O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1ccccc1OCC(=O)NC(C)(C)c1cccc(F)c1 | {
"ESOL (logS)": -8.04033,
"LogP": 3.2646000000000015,
"Molecular Weight": 317.35999999999996,
"QED": 0.8893592608502859
} | C18H20FNO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])(C)C', '[16*]c1cccc(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*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCC(O)CN1CCN(C(=O)C2CSc3ccccc3O2)CC1 | {
"ESOL (logS)": -5.4065574000000005,
"LogP": 1.4547999999999999,
"Molecular Weight": 336.45700000000016,
"QED": 0.9020027447180099
} | C17H24N2O3S | ['[4*]CC(O)CC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[13*]C1CSc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(O)CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CSc2ccccc2O1', ['6', '13']]] |
c1ccc(C2NCCS2)cc1 | {
"ESOL (logS)": -2.6802262,
"LogP": 2.0216,
"Molecular Weight": 165.261,
"QED": 0.6829764481702213
} | C9H11NS | ['[16*]c1ccccc1', '[13*]C1NCCS1'] | [['[13*]C1NCCS1', '[16*]c1ccccc1', ['13', '16']]] |
COc1cccc(C(=O)Nc2ccc3c(c2)[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](O)CC3)c1 | {
"ESOL (logS)": -8.8196154,
"LogP": 3.4133000000000013,
"Molecular Weight": 470.5220000000002,
"QED": 0.5121985364877827
} | C24H23FN2O5S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N[C@@H]1c2cc([16*])ccc2CC[C@H]1O', '[12*]S(=O)(=O)c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[C@@H]1c2cc([16*])ccc2CC[C@H]1O', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[5*]N[5*]', '[5*]N[C@@H]1c2cc([16*])ccc2CC[C@H]1O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(NC(S)=NN2C(C)CCCC2C)cc1 | {
"ESOL (logS)": -5.7989072,
"LogP": 3.570800000000002,
"Molecular Weight": 293.436,
"QED": 0.5080392167604505
} | C15H23N3OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]NC(S)=NN1C(C)CCCC1C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC(S)=NN1C(C)CCCC1C', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC(c1ccc(F)c(F)c1)N(C)C(=O)c1cn2cccnc2n1 | {
"ESOL (logS)": -5.5467692,
"LogP": 2.840700000000001,
"Molecular Weight": 316.31100000000004,
"QED": 0.7464157141914181
} | C16H14F2N4O | ['[4*]C([8*])C', '[16*]c1ccc(F)c(F)c1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cn2cccnc2n1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cccnc2n1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(F)c(F)c(F)c2)c1 | {
"ESOL (logS)": -11.872540200000003,
"LogP": 7.671000000000006,
"Molecular Weight": 466.4210000000001,
"QED": 0.29899032026766004
} | C25H20F6O2 | ['[8*]C(CC(C)C)C(=O)O', '[16*]c1cc([16*])cc([16*])c1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1cc(F)c(F)c(F)c1'] | [['[8*]C(CC(C)C)C(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1cc([16*])cc([16*])c1', '[16*]c1ccc([16*])cc1', ['16', '16']], ['[16*]c1cc([16*])cc([16*])c1', '[16*]c1cc(F)c(F)c(F)c1', ['16', '16']]] |
O=C1NC(=S)NC(=O)C1=Cc1cn(C(=O)c2cccc3ccccc23)c2ccc(Cl)cc12 | {
"ESOL (logS)": -6.261407800000002,
"LogP": 4.050700000000002,
"Molecular Weight": 459.91400000000016,
"QED": 0.269074040086624
} | C24H14ClN3O3S | ['[7*]=C1C(=O)NC(=S)NC1=O', '[6*]C(=O)n1cc(C=[7*])c2cc(Cl)ccc21', '[16*]c1cccc2ccccc12'] | [['[6*]C(=O)n1cc(C=[7*])c2cc(Cl)ccc21', '[16*]c1cccc2ccccc12', ['6', '16']], ['[7*]=C1C(=O)NC(=S)NC1=O', '[6*]C(=O)n1cc(C=[7*])c2cc(Cl)ccc21', ['7', '7']]] |
C=CCNC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1 | {
"ESOL (logS)": -5.8550086000000015,
"LogP": 2.028,
"Molecular Weight": 329.2530000000001,
"QED": 0.5218885965668516
} | C14H11F4N3O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C1=NN([10*])C(=O)CC1', '[16*]c1c(F)c(F)cc(F)c1F'] | [['[1*]C(=O)C1=NN([10*])C(=O)CC1', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C1=NN([10*])C(=O)CC1', '[16*]c1c(F)c(F)cc(F)c1F', ['10', '16']]] |
CN(CCc1ccc(F)cc1)C(=O)c1ccsc1 | {
"ESOL (logS)": -6.317886400000001,
"LogP": 3.201900000000002,
"Molecular Weight": 263.337,
"QED": 0.8291953885538026
} | C14H14FNOS | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCCc1nc(-n2cccc2)sc1C(=O)NCc1cccnc1 | {
"ESOL (logS)": -9.003684400000001,
"LogP": 3.6014000000000026,
"Molecular Weight": 340.4520000000001,
"QED": 0.7147147957786674
} | C18H20N4OS | ['[8*]CCCC', '[14*]c1nc([14*])c([14*])s1', '[9*]n1cccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[8*]CCCC', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[9*]n1cccc1', '[14*]c1nc([14*])c([14*])s1', ['9', '14']]] |
N#Cc1cccc(C(=O)Nc2ccc3c4c(c(=O)[nH]c3c2)CCCC4)c1 | {
"ESOL (logS)": -5.343447600000002,
"LogP": 3.5308800000000016,
"Molecular Weight": 343.3860000000002,
"QED": 0.7461799815005388
} | C21H17N3O2 | ['[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c3c(c(=O)[nH]c2c1)CCCC3'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c3c(c(=O)[nH]c2c1)CCCC3', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']]] |
N#Cc1ccc(NC(=O)c2cnccn2)cc1Cl | {
"ESOL (logS)": -4.013749000000001,
"LogP": 2.2539800000000003,
"Molecular Weight": 258.668,
"QED": 0.8960298752156228
} | C12H7ClN4O | ['[16*]c1ccc(C#N)c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
O=C(CSc1ncccn1)NCCc1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -6.942905400000001,
"LogP": 1.6988,
"Molecular Weight": 331.39700000000016,
"QED": 0.6414668699499954
} | C16H17N3O3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccn1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[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*]c1ccc2c(c1)OCCO2', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
CC(C)=CCC/C(C)=C/CCN1N=C(NC(=O)Nc2c(C(C)C)cccc2C(C)C)NN1 | {
"ESOL (logS)": -12.250048200000002,
"LogP": 5.733500000000004,
"Molecular Weight": 440.63600000000014,
"QED": 0.36953593762330705
} | C25H40N6O | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[5*]NC1=NN(CCC=[7*])NN1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)C', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]NC1=NN(CCC=[7*])NN1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[5*]NC1=NN(CCC=[7*])NN1', ['7', '7']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', ... |
Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cnn(C)c2)c1 | {
"ESOL (logS)": -11.355258200000002,
"LogP": 5.324120000000005,
"Molecular Weight": 576.623,
"QED": 0.27702100792636947
} | C31H31F3N6O2 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N1CCNCC1', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCNCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C([6*])=O... |
CC(C)c1ccc(NC(=O)CCN2CCOC2=O)cc1 | {
"ESOL (logS)": -6.621487200000001,
"LogP": 2.5908000000000007,
"Molecular Weight": 276.3359999999999,
"QED": 0.8989049646967755
} | C15H20N2O3 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[10*]N1CCOC1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[10*]N1CCOC1=O', ['8', '10']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(Cc3ccc(OC)cc3C)n2c1 | {
"ESOL (logS)": -9.189500800000005,
"LogP": 5.3491200000000045,
"Molecular Weight": 420.89600000000024,
"QED": 0.4082810390092319
} | C24H21ClN2O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c1ccc(Cl)cc1', '[8*]C[8*]', '[16*]c1ccc([16*])c(C)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['6', '16']], ['[8*]C[8*]', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']], ['[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c1... |
O=C(NC1CCC(n2cnnc2)CC1)c1cccc2nnnn12 | {
"ESOL (logS)": -3.7990744,
"LogP": 0.6294999999999995,
"Molecular Weight": 312.33700000000005,
"QED": 0.7606146017974642
} | C14H16N8O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[9*]n1cnnc1', '[14*]c1cccc2nnnn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cccc2nnnn12', ['6', '14']], ['[9*]n1cnnc1', '[15*]C1CCC([15*])CC1', ['9', '15']]] |
O=c1c2ccccc2oc2ccc(Cn3ccnc3)cc12 | {
"ESOL (logS)": -4.779359000000001,
"LogP": 3.1910000000000016,
"Molecular Weight": 276.295,
"QED": 0.528192006706474
} | C17H12N2O2 | ['[16*]c1ccc2oc3ccccc3c(=O)c2c1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc2oc3ccccc3c(=O)c2c1', ['8', '16']]] |
Cc1cc2c(cc1O)NC(=O)CC2c1cccc2[nH]ccc12 | {
"ESOL (logS)": -4.365788200000001,
"LogP": 3.6560200000000016,
"Molecular Weight": 292.338,
"QED": 0.6406182231219476
} | C18H16N2O2 | ['Cc1cc2c(cc1O)NC(=O)CC2c1cccc2[nH]ccc12'] | [] |
CCCCN(CC)c1nc(C)nc(N(CC)c2ccc(OC(F)(F)F)cc2Br)n1 | {
"ESOL (logS)": -12.601391800000004,
"LogP": 5.625520000000005,
"Molecular Weight": 476.34100000000007,
"QED": 0.4681390931937611
} | C19H25BrF3N5O | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1nc([14*])nc(C)n1', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])c(Br)c1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc([14*])nc(C)n1', ['5', '14']], ['[5*]N([5*])[5*]', '[14*]c1nc([14*])nc(C)n1', ['5', '14']], ['[5*]... |
COCOc1ccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2)cc1 | {
"ESOL (logS)": -11.309404000000004,
"LogP": 3.851200000000002,
"Molecular Weight": 469.5400000000002,
"QED": 0.25623407615661337
} | C23H19NO6S2 | ['[3*]OCOC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(C=[7*])cc1', '[7*]=C1SC(=S)N([10*])C1=O', '[8*]CC(=O)O'] | [['[3*]OCOC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(C=[7*])cc1', ['7', '7']], ['[7*]=Cc1ccc(C=[7*])cc1', '[7*]=C1SC(=S)N([10*])C1=O', ['7', '7']], ['[8*]CC(=O)O', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']]] |
Cn1cc(CCC(=O)NCCSSCCNC(=O)CCc2cn(C)c3ccc(Br)cc23)c2cc(Br)ccc21 | {
"ESOL (logS)": -17.1670444,
"LogP": 6.374200000000005,
"Molecular Weight": 680.5320000000002,
"QED": 0.12729632809642732
} | C28H32Br2N4O2S2 | ['[16*]c1cn(C)c2ccc(Br)cc12', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[11*]SS[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cn(C)c2ccc(Br)cc12'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]SS[11*]', ['4', '11']], ['[4*]CC[4*]', '[11*]SS[11*]', ['4', '11']], ['[1*]C(=O)CC[8*]', '[16*]c1cn(C)c2ccc(Br)cc12', ['8', ... |
COc1ccc(F)cc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1.CS(=O)(=O)O.CS(=O)(=O)O | {
"ESOL (logS)": -4.236984600000001,
"LogP": -0.04557999999999868,
"Molecular Weight": 483.50000000000017,
"QED": 0.22068599876534986
} | C15H22FN5O8S2 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[14*]c1nc([14*])c(C)[nH]1', '[6*]C(=O)N=C(N)N', 'CS(=O)(=O)O', 'CS(=O)(=O)O'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[6*]C(=O)N=C(N)N', '[14*]c1nc([14*])c(C)[nH]1', ['6', '14']], ['[14*]c1nc([14*])c(C)[nH]1', '[16*]c1ccc(F)cc1[16*]', ['14', '16']]] |
Nc1cccc(-c2c(OCc3ccccc3)ccc3c(=O)nc(N4CCOCC4)oc23)c1 | {
"ESOL (logS)": -8.102015200000004,
"LogP": 3.852800000000003,
"Molecular Weight": 429.47600000000034,
"QED": 0.4819340388370151
} | C25H23N3O4 | ['[16*]c1cccc(N)c1', '[14*]c1nc(=O)c2ccc([16*])c([16*])c2o1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(=O)c2ccc([16*])c([16*])c2o1', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1nc(=O)c2ccc([16*])c([16*])c2o1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[16*]c1cccc(N)c1', '[14*]c1nc(=O)c2ccc([16*])c([16*])c2o1', ['16', '16']]] |
Fc1cc(F)c2c(c1)C[C@@H](n1c(CCNCc3ccccc3)c[nH]c1=S)CO2 | {
"ESOL (logS)": -9.102594100000001,
"LogP": 4.332390000000002,
"Molecular Weight": 401.4820000000001,
"QED": 0.4771884626228307
} | C21H21F2N3OS | ['[15*][C@H]1COc2c(F)cc(F)cc2C1', '[9*]n1c([14*])c[nH]c1=S', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c([14*])c[nH]c1=S', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c([14*])c[nH]c1=S', '[15*][C@H]1COc2c(F)cc(F)cc2C1', ['9', '15']]] |
O=C(CSc1nc(=O)ccn1C1CC1)NCc1ccc(F)cc1 | {
"ESOL (logS)": -7.2902596,
"LogP": 2.1258,
"Molecular Weight": 333.38800000000003,
"QED": 0.649634032980802
} | C16H16FN3O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1ccc(=O)nc1[14*]', '[15*]C1CC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[9*]n1ccc(=O)nc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1ccc(=O)nc1[14*]', ['11', '14']]] |
Cc1ccn2c(=NC(=O)c3cccc(NC(=O)C4CC4)c3)[nH]nc2c1 | {
"ESOL (logS)": -5.04134,
"LogP": 2.0604199999999997,
"Molecular Weight": 335.3670000000001,
"QED": 0.7672755642560019
} | C18H17N5O2 | ['[6*]C(=O)N=c1[nH]nc2cc(C)ccn12', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[6*]C(=O)N=c1[nH]nc2cc(C)ccn12', '[16*]c1cccc([16*])c1', ['6', '16']]] |
O=C(O)c1cccc(-c2csc(N[C@H](Cc3ccccc3)C(=O)O)n2)c1 | {
"ESOL (logS)": -9.0543098,
"LogP": 3.616100000000001,
"Molecular Weight": 368.41400000000004,
"QED": 0.5890083538670516
} | C19H16N2O4S | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[4*][C@H](C[8*])C(=O)O', '[16*]c1ccccc1'] | [['[4*][C@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*][C@H](C[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1ccc2cccc(OCC(=O)NCc3ccccc3F)c2n1 | {
"ESOL (logS)": -7.414838600000001,
"LogP": 3.3775200000000014,
"Molecular Weight": 324.355,
"QED": 0.7826351777784164
} | C19H17FN2O2 | ['[16*]c1cccc2ccc(C)nc12', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccc(C)nc12', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=C1OC2CC1N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2 | {
"ESOL (logS)": -3.9260052,
"LogP": 1.3938000000000001,
"Molecular Weight": 321.276,
"QED": 0.7724578639964448
} | C12H10F3NO4S | ['[5*]N1CC2CC1C(=O)O2', '[12*]S(=O)(=O)c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[5*]N1CC2CC1C(=O)O2', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1cccc([16*])c1', ['8', '16']]] |
O=C(NC(c1ccccc1)c1ccccn1)C1CC(=O)N(CC2CC2)C1 | {
"ESOL (logS)": -7.786281800000001,
"LogP": 2.545700000000001,
"Molecular Weight": 349.4340000000002,
"QED": 0.8717035207368967
} | C21H23N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1ccccn1', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]... |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C... | {
"ESOL (logS)": -49.90695720000004,
"LogP": -8.215799999999929,
"Molecular Weight": 1976.2760000000003,
"QED": 0.014175746266228603
} | C88H142N28O24 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])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*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C... |
Cc1cc(C(=O)Nc2cccc(C[S+](C)[O-])c2)on1 | {
"ESOL (logS)": -5.5273712,
"LogP": 2.11382,
"Molecular Weight": 278.333,
"QED": 0.8687758558239445
} | C13H14N2O3S | ['[14*]c1cc(C)no1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C[S+](C)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']], ['[8*]C[S+](C)[O-]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
NNCC[C@H]1CNC[C@H](C(=O)O)C1 | {
"ESOL (logS)": -2.8974696,
"LogP": -0.8498999999999994,
"Molecular Weight": 187.24299999999997,
"QED": 0.3400183106217557
} | C8H17N3O2 | ['[8*]CCNN', '[15*][C@H]1CNC[C@H]([15*])C1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@H]1CNC[C@H]([15*])C1', ['6', '15']], ['[8*]CCNN', '[15*][C@H]1CNC[C@H]([15*])C1', ['8', '15']]] |
COc1ccc(C(=O)CSc2nc(C)c(C)c(=O)[nH]2)cc1 | {
"ESOL (logS)": -6.5244144,
"LogP": 2.3703400000000006,
"Molecular Weight": 304.371,
"QED": 0.521426979810324
} | C15H16N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nc(C)c(C)c(=O)[nH]1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc(C)c(C)c(=O)[nH]1', ['11', '14']]] |
Cc1ccc2cc(CN(C)C(=O)CC(C)C)c(=O)[nH]c2c1 | {
"ESOL (logS)": -6.1673676,
"LogP": 2.841020000000001,
"Molecular Weight": 286.375,
"QED": 0.93929985017121
} | C17H22N2O2 | ['[16*]c1cc2ccc(C)cc2[nH]c1=O', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)CC(C)C'] | [['[1*]C(=O)CC(C)C', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc2ccc(C)cc2[nH]c1=O', ['8', '16']]] |
CC1CCC(OCC(=O)Nc2ccccc2C#N)CC1 | {
"ESOL (logS)": -6.172568000000002,
"LogP": 3.092080000000002,
"Molecular Weight": 272.34800000000007,
"QED": 0.9157348010965852
} | C16H20N2O2 | ['[15*]C1CCC(C)CC1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCC(C)CC1', ['3', '15']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']]] |
Cc1cccc(SC2CCN(c3nnc(C4CC4)o3)CC2)c1 | {
"ESOL (logS)": -6.956148000000002,
"LogP": 4.016520000000003,
"Molecular Weight": 315.4420000000001,
"QED": 0.8523030696860724
} | C17H21N3OS | ['[16*]c1cccc(C)c1', '[11*]S[11*]', '[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])o1', '[15*]C1CC1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])o1', ['5', '14']], ['[11*]S[11*]', '[5*]N1CCC([15*])CC1', ['11', '15']], ['[11*]S[11*]', '[16*]c1cccc(C)c1', ['11', '16']], ['[14*]c1nnc([14*])o1', '[15*]C1CC1', ['14', '15']]] |
COC(=O)Cn1c(C)cc(=O)c2cc(C(F)(F)F)ccc21 | {
"ESOL (logS)": -4.4874212,
"LogP": 2.5017200000000006,
"Molecular Weight": 299.248,
"QED": 0.8005490886236715
} | C14H12F3NO3 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1c(C)cc(=O)c2cc([16*])ccc21', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)cc(=O)c2cc([16*])ccc21', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1c(C)cc(=O)c2cc([16*])ccc21', ['8', '16']]] |
Cc1cc(Cl)ccc1-c1cccc(C(=O)N[C@H]2CC[C@H](n3cc(F)c(N)nc3=O)C2)c1 | {
"ESOL (logS)": -7.6653398000000035,
"LogP": 4.117020000000003,
"Molecular Weight": 440.9060000000003,
"QED": 0.638213704142996
} | C23H22ClFN4O2 | ['[16*]c1ccc(Cl)cc1C', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])C1', '[9*]n1cc(F)c(N)nc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cc(F)c(N)nc1=O', '[15*][C@H]1CC[C@H]([15*])C1', ['9', '15']], ['[16*]c1ccc(Cl)cc1C', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CCn1cc(C(=O)OC(C)c2cccnc2)c(C(C)C)n1 | {
"ESOL (logS)": -7.095472600000002,
"LogP": 3.339400000000002,
"Molecular Weight": 287.363,
"QED": 0.7913673028935093
} | C16H21N3O2 | ['[8*]CC', '[9*]n1cc([16*])c([14*])n1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C([8*])C', '[16*]c1cccnc1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[8*]C(C)C', '[9*]n1cc([16*])c([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1cccnc1', ['8', '16']]] |
CC[C@H](C)[C@H]([NH3+])[C@H](O)C(F)(F)F | {
"ESOL (logS)": -3.3731273999999996,
"LogP": 0.5661999999999998,
"Molecular Weight": 186.19699999999995,
"QED": 0.6645889287947593
} | C7H15F3NO+ | ['CC[C@H](C)[C@H]([NH3+])[C@H](O)C(F)(F)F'] | [] |
Cc1cc(C)cc(OC(C)c2ccnc3ncnn23)c1 | {
"ESOL (logS)": -5.2087022,
"LogP": 2.881140000000001,
"Molecular Weight": 268.32,
"QED": 0.7326023893366349
} | C15H16N4O | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[4*]C([8*])C', '[14*]c1ccnc2ncnn12'] | [['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[4*]C([8*])C', '[14*]c1ccnc2ncnn12', ['8', '14']]] |
O=C(c1cc(-c2cccnc2)on1)N1CCCC1c1ccsc1 | {
"ESOL (logS)": -6.1259386000000005,
"LogP": 3.775400000000002,
"Molecular Weight": 325.393,
"QED": 0.7351853506883446
} | C17H15N3O2S | ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1cccnc1', '[5*]N1CCCC1[13*]', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1ccsc1', ['13', '16']], ['[14*]c1cc([14*])on1', '[16*]c1cccnc1', ['14', '16']]] |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(F)(F)F)s1 | {
"ESOL (logS)": -4.7595426,
"LogP": 1.8931,
"Molecular Weight": 328.2079999999999,
"QED": 0.7424265200384164
} | C9H8F3N2O4PS | ['[14*]c1nc(N)sc1[14*]', '[14*]c1ccc(P(=O)(O)O)o1', '[8*]CC(F)(F)F'] | [['[8*]CC(F)(F)F', '[14*]c1nc(N)sc1[14*]', ['8', '14']], ['[14*]c1nc(N)sc1[14*]', '[14*]c1ccc(P(=O)(O)O)o1', ['14', '14']]] |
Nc1ccn(CCOC(c2ccccc2)P(=O)([O-])O)c(=O)n1.[Na+] | {
"ESOL (logS)": -4.0059846000000014,
"LogP": -2.9093999999999975,
"Molecular Weight": 347.2430000000001,
"QED": 0.42305382804986663
} | C13H15N3NaO5P | ['[9*]n1ccc(N)nc1=O', '[4*]CC[8*]', '[3*]O[3*]', '[4*]C([8*])P(=O)([O-])O', '[16*]c1ccccc1', '[Na+]'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])P(=O)([O-])O', ['3', '4']], ['[4*]CC[8*]', '[9*]n1ccc(N)nc1=O', ['8', '9']], ['[4*]C([8*])P(=O)([O-])O', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1ccc(NC(=O)c2ccc3nnsc3c2)cc1 | {
"ESOL (logS)": -5.2607216,
"LogP": 2.730200000000001,
"Molecular Weight": 313.338,
"QED": 0.7519170023573819
} | C15H11N3O3S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2nnsc2c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2nnsc2c1', ['6', '16']]] |
CC(C)OCCCC(=O)Nc1cc(Cl)ccc1N | {
"ESOL (logS)": -7.560229,
"LogP": 3.0659,
"Molecular Weight": 270.76000000000005,
"QED": 0.6167340543872812
} | C13H19ClN2O2 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1N'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1N', ['5', '16']]] |
CC(=O)N1CCN(CCC(=O)c2ccc(F)c(F)c2)CC1 | {
"ESOL (logS)": -5.5112364000000005,
"LogP": 1.7017,
"Molecular Weight": 296.31700000000006,
"QED": 0.7941564462566526
} | C15H18F2N2O2 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[4*]CCC([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCC([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2cncc(Cl)c12 | {
"ESOL (logS)": -8.442268600000002,
"LogP": 5.305520000000002,
"Molecular Weight": 434.8050000000001,
"QED": 0.4724246020123487
} | C20H14ClF3N4O2 | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nc([14*])c2c(Cl)cncc21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])c2c(Cl)cncc21', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc([14*])c2c(Cl)cncc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)CCNC(=O)COC(=O)c1cc(Br)c(Br)s1 | {
"ESOL (logS)": -8.7744982,
"LogP": 3.592200000000002,
"Molecular Weight": 413.13100000000003,
"QED": 0.7259571818592235
} | C12H15Br2NO3S | ['[4*]CCC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc(Br)c(Br)s1'] | [['[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']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Br)c(Br)s1', ['6', '14']]] |
COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 | {
"ESOL (logS)": -7.283668799999999,
"LogP": 2.3682999999999996,
"Molecular Weight": 318.329,
"QED": 0.8806870999179186
} | C16H18N2O5 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[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']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1',... |
O=C(c1cnccn1)N1CC2CCN(c3cccnc3)CC2C1 | {
"ESOL (logS)": -3.8342756,
"LogP": 1.4700999999999997,
"Molecular Weight": 309.37300000000005,
"QED": 0.840472684860867
} | C17H19N5O | ['[1*]C([6*])=O', '[14*]c1cnccn1', '[5*]N1CCC2CN([5*])CC2C1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2CN([5*])CC2C1', ['1', '5']], ['[5*]N1CCC2CN([5*])CC2C1', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
COc1cc(C(C)=O)ccc1OC(=O)C1CCCC1 | {
"ESOL (logS)": -6.048133,
"LogP": 2.993400000000001,
"Molecular Weight": 262.30499999999995,
"QED": 0.47528484520300734
} | C15H18O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
NC(=O)CCCNC(=O)COc1ccc(Cl)cc1Cl | {
"ESOL (logS)": -7.6869552,
"LogP": 1.7538999999999998,
"Molecular Weight": 305.16100000000006,
"QED": 0.7530648418636915
} | C12H14Cl2N2O3 | ['[4*]CCCC(N)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', ['3', '16']], ['[4*]CCCC(N)=O', '[5*]N[5*]', ['4', '5']]] |
C=CCOCCCCC(C(C)=O)C(=O)OC | {
"ESOL (logS)": -8.7460106,
"LogP": 1.7375,
"Molecular Weight": 228.28799999999998,
"QED": 0.2609148297925407
} | C12H20O4 | ['[4*]CC=C', '[3*]O[3*]', '[1*]C(=O)C(CCCC[4*])C(C)=O', '[3*]OC'] | [['[1*]C(=O)C(CCCC[4*])C(C)=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C(CCCC[4*])C(C)=O', ['3', '4']]] |
COc1ccc(S(=O)(=O)NCC(C)(C)c2ccncc2)c(C)c1C | {
"ESOL (logS)": -7.977279800000001,
"LogP": 2.963140000000001,
"Molecular Weight": 348.4680000000001,
"QED": 0.8713265202728343
} | C18H24N2O3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1C', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[16*]c1ccncc1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1C', ['3', '16']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1C', ['5', '12']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
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