smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccncc2)c1)C(C)C.Cl | {
"ESOL (logS)": -17.513868400000003,
"LogP": 4.926500000000004,
"Molecular Weight": 536.1570000000003,
"QED": 0.26314355770948405
} | C29H46ClN3O4 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](C[8*])C(C)C', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccncc1', 'Cl'] | [['[1*]C(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](C[8*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@... |
O=C(c1nnc2ccccc2n1)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -4.222017600000001,
"LogP": 1.9871999999999999,
"Molecular Weight": 319.36800000000005,
"QED": 0.7226870735752048
} | C18H17N5O | ['[1*]C([6*])=O', '[14*]c1nnc2ccccc2n1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nnc2ccccc2n1', ['6', '14']]] |
CC(C)NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21 | {
"ESOL (logS)": -5.4502956000000005,
"LogP": 1.9281999999999997,
"Molecular Weight": 295.408,
"QED": 0.8621197829639109
} | C14H21N3O2S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CC1CSc2nc([14*])cc(=O)n21', '[8*]C(C)C'] | [['[1*]C(=O)CC1CSc2nc([14*])cc(=O)n21', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[1*]C(=O)CC1CSc2nc([14*])cc(=O)n21', ['8', '14']]] |
O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc(-c2ccccc2)o1 | {
"ESOL (logS)": -6.925814200000002,
"LogP": 4.838200000000003,
"Molecular Weight": 346.41100000000006,
"QED": 0.6906179684022774
} | C20H14N2O2S | ['[7*]=C1S/C(=N\\c2ccccc2)NC1=O', '[7*]=Cc1ccc([14*])o1', '[16*]c1ccccc1'] | [['[7*]=C1S/C(=N\\c2ccccc2)NC1=O', '[7*]=Cc1ccc([14*])o1', ['7', '7']], ['[7*]=Cc1ccc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CC1CN(C(C)C(=O)N2C(C)CCCC2C)CC(C)O1 | {
"ESOL (logS)": -4.3054216,
"LogP": 2.2736,
"Molecular Weight": 282.428,
"QED": 0.7787316886285758
} | C16H30N2O2 | ['[5*]N1CC(C)OC(C)C1', '[1*]C(=O)C([4*])C', '[5*]N1C(C)CCCC1C'] | [['[1*]C(=O)C([4*])C', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CC(C)OC(C)C1', ['4', '5']]] |
CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ncc[nH]1.[O-][Cl+3]([O-])([O-])[O-] | {
"ESOL (logS)": -6.0080208000000015,
"LogP": 0.21690000000000148,
"Molecular Weight": 439.8990000000001,
"QED": 0.4450688064683393
} | C23H22ClN3O4 | ['[8*]CCC', '[14*]c1cc([16*])cc([14*])[n+]1-c1ncc[nH]1', '[16*]c1ccccc1', '[16*]c1ccccc1', '[O-][Cl+3]([O-])([O-])[O-]'] | [['[8*]CCC', '[14*]c1cc([16*])cc([14*])[n+]1-c1ncc[nH]1', ['8', '14']], ['[14*]c1cc([16*])cc([14*])[n+]1-c1ncc[nH]1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cc([16*])cc([14*])[n+]1-c1ncc[nH]1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc(F)c1 | {
"ESOL (logS)": -7.788048400000001,
"LogP": 2.922300000000001,
"Molecular Weight": 343.3870000000001,
"QED": 0.6968317093906343
} | C16H14FN5OS | ['[1*]C(=O)CC[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N/c1ccc(-c2csc(-c3ccccc3)n2)c(Cl)c1 | {
"ESOL (logS)": -16.566455200000004,
"LogP": 5.948320000000006,
"Molecular Weight": 648.2280000000002,
"QED": 0.12920183051700762
} | C29H30ClN3O6S3 | ['[16*]c1ccc(/C=N/c2ccc([16*])c(Cl)c2)c(C)c1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]OS(C)(=O)=O', '[4*]CC[4*]', '[3*]OS(C)(=O)=O', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[3*]OS(C)(=O)=O', '[4*]CC[4*]', ['3', '4']], ['[3*]OS(C)(=O)=O', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(/C=N/c2ccc([16*])c(Cl)c2)c(C)c1', ['5', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(/C=N/c2ccc([16*... |
CC(=O)N1CCc2cc(NC(=O)CC3C=CCC3)ccc21 | {
"ESOL (logS)": -5.4459778000000005,
"LogP": 2.8904000000000014,
"Molecular Weight": 284.359,
"QED": 0.8676371596473432
} | C17H20N2O2 | ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1C=CCC1'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', ['8', '15']]] |
CC1(C2CC2)NC(=O)N(CC(=O)N2CCN(c3ccccc3Cl)CC2)C1=O | {
"ESOL (logS)": -5.970133200000001,
"LogP": 1.7090999999999994,
"Molecular Weight": 390.87100000000015,
"QED": 0.7942153111906238
} | C19H23ClN4O3 | ['[10*]N1C(=O)NC([13*])(C)C1=O', '[15*]C1CC1', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])(C)C1=O', ['8', '10']], ['[10*]N1C(=O)NC([13*])(C)C1=O', '[15*]C1CC1', ['13', '15']]] |
CCCOc1ccc(NC(=O)NCCNC(C)=O)cc1Cl | {
"ESOL (logS)": -8.072899,
"LogP": 2.3864,
"Molecular Weight": 313.78499999999997,
"QED": 0.6761919642333114
} | C14H20ClN3O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', ... |
COc1cc(/C=C/C(=O)c2ccc(OC)cc2F)cc(OC)c1 | {
"ESOL (logS)": -8.3382216,
"LogP": 3.747600000000003,
"Molecular Weight": 316.32800000000003,
"QED": 0.601293575631839
} | C18H17FO4 | ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', '[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])c(F)c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[7*]=Cc1cc([16*])cc([16*])c1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
CC(C)NC(=O)N1CCC(NS(C)(=O)=O)C1Cc1cccnc1 | {
"ESOL (logS)": -5.717329800000002,
"LogP": 0.7342000000000015,
"Molecular Weight": 340.44900000000007,
"QED": 0.8267095526141968
} | C15H24N4O3S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])C1[13*]', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1[13*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1[13*]', ['5', '15']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]... |
Cc1c(C(=O)OCc2cc(-c3ccc(Cl)cc3)no2)cnn1C | {
"ESOL (logS)": -6.599075400000002,
"LogP": 3.3939200000000023,
"Molecular Weight": 331.75900000000007,
"QED": 0.6852123740399028
} | C16H14ClN3O3 | ['[16*]c1cnn(C)c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
N#Cc1ncc(C(=O)NCCc2ccc(N3CCCC3)cc2)c(NC2CCCCC2)n1 | {
"ESOL (logS)": -9.396294400000002,
"LogP": 3.665580000000002,
"Molecular Weight": 418.5450000000002,
"QED": 0.7125821114002912
} | C24H30N6O | ['[14*]c1nc(C#N)ncc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCCC1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C#N)ncc1[16*]', ['5', '14']], ['[5*]N1CCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc(C#N)ncc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[16*]... |
O=C(NCc1ccco1)C1Nc2ccccc2S(=O)(=O)N1 | {
"ESOL (logS)": -3.8317691999999997,
"LogP": 0.6258999999999998,
"Molecular Weight": 307.331,
"QED": 0.771829977477106
} | C13H13N3O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[13*]C1Nc2ccccc2S(=O)(=O)N1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1Nc2ccccc2S(=O)(=O)N1', ['6', '13']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1ccc(C(C#N)CC(=O)NCc2cccnc2)cc1 | {
"ESOL (logS)": -6.7112576000000015,
"LogP": 2.7037000000000013,
"Molecular Weight": 279.343,
"QED": 0.9147366428404493
} | C17H17N3O | ['[16*]c1ccc(C)cc1', '[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC([8*])C#N', '[16*]c1ccc(C)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCn1c(=N)n(CC(=O)OC)c2ccccc21 | {
"ESOL (logS)": -3.812837299999999,
"LogP": 1.1151699999999996,
"Molecular Weight": 233.27100000000002,
"QED": 0.8073312452072088
} | C12H15N3O2 | ['[8*]CC', '[9*]n1c(=N)n([9*])c2ccccc21', '[1*]C(=O)C[8*]', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[8*]CC', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']]] |
O=C(c1ccc(-c2ccccc2)cc1)c1ccc2n1CCC2C(=O)O | {
"ESOL (logS)": -7.084040200000002,
"LogP": 3.958000000000003,
"Molecular Weight": 331.37100000000015,
"QED": 0.7362874805602343
} | C21H17NO3 | ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[14*]c1ccc2n1CCC2C(=O)O'] | [['[6*]C([6*])=O', '[14*]c1ccc2n1CCC2C(=O)O', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)O)B(O)O | {
"ESOL (logS)": -6.118853600000001,
"LogP": -1.5012999999999983,
"Molecular Weight": 338.17300000000006,
"QED": 0.3627244020390563
} | C14H23BN4O5 | ['[4*][C@@H](CC(C)C)B(O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC(C)C)B(O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
O=C1/C(=C/c2ccccc2)COc2cc(O)ccc21 | {
"ESOL (logS)": -3.802134800000001,
"LogP": 3.0509000000000013,
"Molecular Weight": 252.26899999999998,
"QED": 0.793336831247655
} | C16H12O3 | ['[7*]=C1COc2cc(O)ccc2C1=O', '[7*]=Cc1ccccc1'] | [['[7*]=C1COc2cc(O)ccc2C1=O', '[7*]=Cc1ccccc1', ['7', '7']]] |
Cc1cn([C@H]2C[C@H](n3cc(CCCCOc4ccc5ccc(=O)oc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -9.7244214,
"LogP": 1.4657199999999992,
"Molecular Weight": 509.5190000000002,
"QED": 0.2520176080639854
} | C25H27N5O7 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', '[9*]n1cc([14*])nn1', '[4*]CCCC[8*]', '[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', '[8*]CO'] | [['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', ['3', '16']], ['[8*]CO', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', ['8', '13']], ['[4*]CCCC[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', ['9', '13']], ['[9*]n1cc([14... |
CC(C)c1c(Cc2ccccc2)n(COCCO)c(=O)[nH]c1=O | {
"ESOL (logS)": -7.2987486,
"LogP": 1.2171999999999994,
"Molecular Weight": 318.37300000000005,
"QED": 0.7518244069258428
} | C17H22N2O4 | ['[8*]C(C)C', '[9*]n1c([14*])c([16*])c(=O)[nH]c1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[3*]OC[8*]', '[4*]CCO'] | [['[3*]OC[8*]', '[4*]CCO', ['3', '4']], ['[3*]OC[8*]', '[9*]n1c([14*])c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])c([16*])c(=O)[nH]c1=O', ['8', '14']], ['[8*]C(C)C', '[9*]n1c([14*])c([16*])c(=O)[nH]c1=O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1ccncc1)C(=O)c1cn(-c2ccccn2)c2ccccc12 | {
"ESOL (logS)": -6.569016600000001,
"LogP": 3.241900000000002,
"Molecular Weight": 342.35800000000006,
"QED": 0.4561587405082778
} | C20H14N4O2 | ['[1*]C(=O)C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[9*]n1cc([16*])c2ccccc21', '[14*]c1ccccn1'] | [['[1*]C(=O)C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C(=O)C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[9*]n1cc([16*])c2ccccc21', '[14*]c1ccccn1', ['9', '14']]] |
COc1ccc(C(=O)NCCc2cccs2)cc1 | {
"ESOL (logS)": -6.615741200000001,
"LogP": 2.7292000000000014,
"Molecular Weight": 261.346,
"QED": 0.8984058532168433
} | C14H15NO2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(=O)Nc1ccc(C(=O)NCCNC(=O)CC2CCCCC2)cc1 | {
"ESOL (logS)": -8.3164286,
"LogP": 2.4613999999999994,
"Molecular Weight": 345.44300000000015,
"QED": 0.6634887181752797
} | C19H27N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']],... |
NC(=O)COc1ccc(-c2nccn2Cc2ccccn2)cc1Cl | {
"ESOL (logS)": -7.5911402,
"LogP": 2.5109000000000004,
"Molecular Weight": 342.78600000000006,
"QED": 0.7457195912248646
} | C17H15ClN4O2 | ['[4*]CC(N)=O', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc([16*])c(Cl)c1', ['14', '16']]] |
O=C1CC(N2CCOCC2)=NN1c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -3.3393658000000004,
"LogP": 0.9772000000000001,
"Molecular Weight": 290.27900000000005,
"QED": 0.5980649792660989
} | C13H14N4O4 | ['[10*]N1N=C(N2CCOCC2)CC1=O', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[10*]N1N=C(N2CCOCC2)CC1=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['10', '16']]] |
CCCCCCN(C)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1 | {
"ESOL (logS)": -14.753355000000006,
"LogP": 6.593020000000007,
"Molecular Weight": 507.7020000000003,
"QED": 0.29538357446921404
} | C29H42FN7 | ['[4*]CCCCCC', '[5*]N([5*])C', '[5*]N1CCC([15*])CC1', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[14*]c1ncc(C)c([14*])n1', '[9*]n1cc([16*])cn1', '[8*]C(C)C'] | [['[4*]CCCCCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)c([14*])n1', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[8*]C(C)C', '[9*]n1cc([16*])cn1', ['8', '9']... |
CC1SC(Nc2ccccc2Cl)=NC1=O | {
"ESOL (logS)": -3.553407000000001,
"LogP": 2.769800000000001,
"Molecular Weight": 240.71499999999997,
"QED": 0.8208387114863487
} | C10H9ClN2OS | ['[5*]NC1=NC(=O)C(C)S1', '[16*]c1ccccc1Cl'] | [['[5*]NC1=NC(=O)C(C)S1', '[16*]c1ccccc1Cl', ['5', '16']]] |
CC(C)CNc1nc(C#CCNC(N)=O)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 | {
"ESOL (logS)": -8.6192734,
"LogP": 2.3762,
"Molecular Weight": 445.5270000000002,
"QED": 0.4154932243400185
} | C24H27N7O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[4*]CC#Cc1cn2c([14*])cnc2c([14*])n1', '[5*]N[5*]', '[1*]C(N)=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC#Cc1cn2c([14*])cnc2c([14*])n1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[4*]CC#Cc1cn2c([14*])cnc2c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', ... |
Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccccc2)c1 | {
"ESOL (logS)": -11.975257600000003,
"LogP": 3.593020000000002,
"Molecular Weight": 462.52500000000015,
"QED": 0.48175936028314126
} | C26H27FN4O3 | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)cc... |
CO[C@H]1CCN(c2ccc(-c3c(C)nc4c(N5CCOCC5)nccn34)cn2)C1 | {
"ESOL (logS)": -6.079464400000001,
"LogP": 2.1614200000000006,
"Molecular Weight": 394.47900000000016,
"QED": 0.6716747711884603
} | C21H26N6O2 | ['[3*]OC', '[5*]N1CC[C@H]([15*])C1', '[14*]c1ccc([16*])cn1', '[14*]c1nccn2c([14*])c(C)nc12', '[5*]N1CCOCC1'] | [['[3*]OC', '[5*]N1CC[C@H]([15*])C1', ['3', '15']], ['[5*]N1CC[C@H]([15*])C1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nccn2c([14*])c(C)nc12', ['5', '14']], ['[14*]c1nccn2c([14*])c(C)nc12', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC(c2ccc(-c3ccccc3)cc2)CC1 | {
"ESOL (logS)": -15.229410600000005,
"LogP": 6.347500000000006,
"Molecular Weight": 598.7880000000001,
"QED": 0.2677992202783514
} | C36H46N4O4 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccno1', '[5*]N1CCC([15*])CC1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c... |
Cc1cc(C)n(CC(C)NCc2cnc3c(C)cccn23)n1 | {
"ESOL (logS)": -6.647564000000001,
"LogP": 2.634360000000001,
"Molecular Weight": 297.406,
"QED": 0.7873020738961247
} | C17H23N5 | ['[9*]n1nc(C)cc1C', '[4*]C(C)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc2c(C)cccn12'] | [['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1cnc2c(C)cccn12', ['8', '14']]] |
NCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21 | {
"ESOL (logS)": -4.4070424,
"LogP": 0.5608999999999998,
"Molecular Weight": 287.36699999999996,
"QED": 0.7648509147326054
} | C15H21N5O | ['[8*]CCN', '[9*]n1c([14*])nc2cc([16*])ccc21', '[15*]C1CCNCC1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['[8*]CCN', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '9']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[15*]C1CCNCC1', ['14', '15']]] |
CCc1ccccc1NC(=O)CCn1ccccc1=O | {
"ESOL (logS)": -6.4889434,
"LogP": 2.4395000000000007,
"Molecular Weight": 270.332,
"QED": 0.9068863687350779
} | C16H18N2O2 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCOC(=O)c1cnc(SCC(=O)NC(C)C)nc1N | {
"ESOL (logS)": -6.0727676,
"LogP": 0.8522000000000001,
"Molecular Weight": 298.368,
"QED": 0.4552133487882891
} | C12H18N4O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[11*]S[11*]', '[14*]c1ncc([16*])c(N)n1', ['1... |
CN1C=C/C(=C\c2cc[n+](C)c3ccccc23)c2ccccc21.[I-] | {
"ESOL (logS)": -3.8956782,
"LogP": 1.1723999999999999,
"Molecular Weight": 426.301,
"QED": 0.418933986856368
} | C21H19IN2 | ['[7*]=C1C=CN(C)c2ccccc21', '[7*]=Cc1cc[n+](C)c2ccccc12', '[I-]'] | [['[7*]=C1C=CN(C)c2ccccc21', '[7*]=Cc1cc[n+](C)c2ccccc12', ['7', '7']]] |
Cc1csc(CCNc2ccccc2S(C)(=O)=O)n1 | {
"ESOL (logS)": -6.562846000000001,
"LogP": 2.509620000000001,
"Molecular Weight": 296.4170000000001,
"QED": 0.9207620083835607
} | C13H16N2O2S2 | ['[14*]c1nc(C)cs1', '[4*]CC[8*]', '[5*]N[5*]', '[16*]c1ccccc1S(C)(=O)=O'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1S(C)(=O)=O', ['5', '16']], ['[4*]CC[8*]', '[14*]c1nc(C)cs1', ['8', '14']]] |
CC(=O)c1ccc(C(=O)N2CCC3(CC2)OCCO3)s1 | {
"ESOL (logS)": -4.037006,
"LogP": 1.9298,
"Molecular Weight": 295.3599999999999,
"QED": 0.7823604918146457
} | C14H17NO4S | ['[6*]C(C)=O', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[6*]C(C)=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']]] |
C[C@H]1[C@@H](O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | {
"ESOL (logS)": -4.7566052,
"LogP": 1.7431,
"Molecular Weight": 332.3310000000001,
"QED": 0.8945760339235502
} | C17H17FN2O4 | ['[5*]N1C[C@H](O)[C@@H]1C', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[15*]C1CC1'] | [['[5*]N1C[C@H](O)[C@@H]1C', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[15*]C1CC1', ['9', '15']]] |
COc1ccc(C(=O)N2CCN(c3nnc4ccccn34)CC2)cc1 | {
"ESOL (logS)": -4.8269636,
"LogP": 1.7002999999999997,
"Molecular Weight": 337.3830000000001,
"QED": 0.7278702724000234
} | C18H19N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1nnc2ccccn12'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1nnc2ccccn12', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOC(=O)CCSc1ccccc1C(=O)O | {
"ESOL (logS)": -7.0576664,
"LogP": 2.4301000000000004,
"Molecular Weight": 254.30700000000002,
"QED": 0.6236452899789737
} | C12H14O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CNC(=O)c1cc(F)cc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1 | {
"ESOL (logS)": -8.256888000000002,
"LogP": 3.0349000000000013,
"Molecular Weight": 428.8550000000002,
"QED": 0.6229958252096383
} | C20H18ClFN6O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cc([16*])cc(F)c1', '[5*]N[5*]', '[14*]c1ncnc([14*])n1', '[5*]N1CC([15*])C1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc([14*])n1', ['5', '14']], ['[5*]N1CC([15*])C1', '[14*]c1ncnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])cc(F)c1', ['5', '16']], ['[1*]C([6*])... |
CCCn1nnnc1NC(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.3043088,
"LogP": 1.9888,
"Molecular Weight": 265.704,
"QED": 0.9175144229381147
} | C11H12ClN5O | ['[8*]CCC', '[9*]n1nnnc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nnnc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*]CCC', '[9*]n1nnnc1[14*]', ['8', '9']]] |
COc1ccc(-c2cc(=O)c3c(O)cc(OS(=O)(=O)O)cc3o2)cc1OS(=O)(=O)O | {
"ESOL (logS)": -7.2450048,
"LogP": 1.5374000000000003,
"Molecular Weight": 460.3940000000002,
"QED": 0.45092265137146714
} | C16H12O12S2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc(=O)c2c(O)cc([16*])cc2o1', '[3*]OS(=O)(=O)O', '[3*]OS(=O)(=O)O'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OS(=O)(=O)O', '[14*]c1cc(=O)c2c(O)cc([16*])cc2o1', ['3', '16']], ['[3*]OS(=O)(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1cc(=O)c2c(O)cc([16*])cc2o1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CC(=O)c1ccc(NCCOc2ccccc2)cc1 | {
"ESOL (logS)": -7.728428400000002,
"LogP": 3.3801000000000023,
"Molecular Weight": 255.317,
"QED": 0.6349298148934601
} | C16H17NO2 | ['[6*]C(C)=O', '[16*]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*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Nc1ccc2[nH]c(-c3ccccc3)cc2c1 | {
"ESOL (logS)": -3.8260098000000013,
"LogP": 3.4171000000000014,
"Molecular Weight": 208.26400000000004,
"QED": 0.5910206506025745
} | C14H12N2 | ['[14*]c1cc2cc(N)ccc2[nH]1', '[16*]c1ccccc1'] | [['[14*]c1cc2cc(N)ccc2[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)NCc1ccc(-c2csc(NC(C)C)n2)o1 | {
"ESOL (logS)": -6.611548000000001,
"LogP": 2.8595000000000015,
"Molecular Weight": 279.365,
"QED": 0.8828348474883024
} | C13H17N3O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[14*]c1csc([14*])n1', ['14', '14']]] |
CCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCc1ccccc1 | {
"ESOL (logS)": -11.196362800000003,
"LogP": 3.0352000000000015,
"Molecular Weight": 425.5140000000002,
"QED": 0.3050382457385123
} | C21H23N5O3S | ['[4*]CC', '[3*]O[3*]', '[4*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1', '[11*]S[11*]', '[14*]c1nncn1C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[4*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1',... |
CC(OC(=O)c1n[nH]c2ccccc12)C(=O)NCc1ccco1 | {
"ESOL (logS)": -6.291628600000001,
"LogP": 2.0176,
"Molecular Weight": 313.31300000000005,
"QED": 0.7023225309983313
} | C16H15N3O4 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCOC(=O)C1CCN(CC(O)COCc2cccs2)CC1 | {
"ESOL (logS)": -8.5256062,
"LogP": 1.9006999999999996,
"Molecular Weight": 327.446,
"QED": 0.7391551322171641
} | C16H25NO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)CC2COC2)cc1OC | {
"ESOL (logS)": -10.560235800000005,
"LogP": 3.7253000000000025,
"Molecular Weight": 459.5640000000003,
"QED": 0.599013670359105
} | C24H29NO6S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)C=CC(C)(C)O2', '[4*]C[8*]', '[15*]C1COC1', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[4*]C[8*]', '[15*]C1C... |
CCN(C(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -9.022371600000003,
"LogP": 5.921600000000004,
"Molecular Weight": 444.47800000000007,
"QED": 0.3920504389437821
} | C23H19F3N2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[9*]n1c(=O)c2cc([14*])sc2c2ccccc21', '[8*]CC', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(=O)c2cc([14*])sc2c2ccccc21', ['6', '14']], ['[8*]CC', '[9*]n1c(=O)c2cc([14*])sc2c2ccccc21', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])... |
COc1cc(C)sc1C(=O)OCc1nncn1C1CC1 | {
"ESOL (logS)": -6.3763252,
"LogP": 2.3485199999999997,
"Molecular Weight": 293.34800000000007,
"QED": 0.7916324827125536
} | C13H15N3O3S | ['[3*]OC', '[14*]c1sc(C)cc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1sc(C)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1sc(C)cc1[16*]', ['6', '14']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[9*]n1cnnc1[14*]', '[15*]C1CC1', ['9', '15']]] |
COc1ccc(-c2noc(=O)n2Cc2ccc(F)cc2)cc1 | {
"ESOL (logS)": -6.032350800000001,
"LogP": 2.699300000000001,
"Molecular Weight": 300.289,
"QED": 0.7431028855703999
} | C16H13FN2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])noc1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[9*]n1c([14*])noc1=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCCCCOc1ccccc1-c1nnc(NNC(C)C)s1 | {
"ESOL (logS)": -11.613964800000002,
"LogP": 4.489100000000003,
"Molecular Weight": 334.48900000000003,
"QED": 0.49508851327645165
} | C17H26N4OS | ['[4*]CCCCCC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[14*]c1nnc(NNC(C)C)s1'] | [['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[14*]c1nnc(NNC(C)C)s1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CS(=O)(=O)Oc1ccc(Cl)c2ccccc12 | {
"ESOL (logS)": -4.497510000000001,
"LogP": 2.831600000000001,
"Molecular Weight": 256.71000000000004,
"QED": 0.7763243704401606
} | C11H9ClO3S | ['[3*]OS(C)(=O)=O', '[16*]c1ccc(Cl)c2ccccc12'] | [['[3*]OS(C)(=O)=O', '[16*]c1ccc(Cl)c2ccccc12', ['3', '16']]] |
CCc1ccc(C2Nc3ccccc3C(=O)N2Cc2cccc([N+](=O)[O-])c2)s1 | {
"ESOL (logS)": -8.724303600000002,
"LogP": 4.985400000000004,
"Molecular Weight": 393.4680000000001,
"QED": 0.48962609863688356
} | C21H19N3O3S | ['[8*]CC', '[14*]c1ccc([14*])s1', '[10*]N1C(=O)c2ccccc2NC1[13*]', '[8*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[8*]C[8*]', '[10*]N1C(=O)c2ccccc2NC1[13*]', ['8', '10']], ['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1', ['8', '16']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[14*]c1ccc([14*])s1', ['13', '14']]] |
c1ccc2c(c1)ncn2CCCNc1ncnc2sccc12 | {
"ESOL (logS)": -7.2284836000000015,
"LogP": 3.5432000000000015,
"Molecular Weight": 309.398,
"QED": 0.5728818178562837
} | C16H15N5S | ['[9*]n1cnc2ccccc21', '[4*]CCC[8*]', '[5*]N[5*]', '[14*]c1ncnc2sccc12'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2sccc12', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
CC(C)NS(=O)(=O)C1CCOCC1Cc1ccc(C#N)cc1 | {
"ESOL (logS)": -6.364284400000001,
"LogP": 1.83368,
"Molecular Weight": 322.43,
"QED": 0.8967980270400718
} | C16H22N2O3S | ['[4*]C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)C1CCOCC1[15*]', '[8*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C1CCOCC1[15*]', ['5', '12']], ['[8*]C[8*]', '[12*]S(=O)(=O)C1CCOCC1[15*]', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
Cc1c(NC[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)cc3)O2)nc(C2CCOCC2)nc1C(=O)N1CCC(N[C@H]2CCOC[C@H]2F)CC1 | {
"ESOL (logS)": -12.832325000000004,
"LogP": 5.741320000000006,
"Molecular Weight": 663.7570000000002,
"QED": 0.34550991692883243
} | C34H45F4N5O4 | ['[14*]c1nc([14*])c(C)c([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1CCC[C@H]([13*])O1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[15*]C1CCOCC1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[15*][C@H]1CCOC[C@H]1F'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c(C)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*][C@H]1CCOC[C@H]1F', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(C)c([14*])n1', ['6', ... |
Cc1ncnc(NCC(C)N(C)c2ccccc2)c1C | {
"ESOL (logS)": -6.7954072000000005,
"LogP": 3.030240000000001,
"Molecular Weight": 270.38,
"QED": 0.906414789893354
} | C16H22N4 | ['[14*]c1ncnc(C)c1C', '[5*]N[5*]', '[4*]CC([4*])C', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc(C)c1C', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']]] |
CCC(C)C(NC(N)=O)C(=O)Nc1ccc(C(=O)OC)cc1 | {
"ESOL (logS)": -6.6652309999999995,
"LogP": 1.4947,
"Molecular Weight": 307.35,
"QED": 0.6913971506185569
} | C15H21N3O4 | ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', '[1*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C1NCCCCC1NS(=O)(=O)c1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -4.2092732,
"LogP": 0.7948999999999999,
"Molecular Weight": 340.4010000000002,
"QED": 0.8486022221050098
} | C15H20N2O5S | ['[15*]C1CCCCNC1=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCCO2'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCCO2', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCNC1=O', ['5', '15']]] |
O=C(NCCCN1CCCCCC1=O)c1ccc(N2CCCC2)nc1 | {
"ESOL (logS)": -7.4743548,
"LogP": 2.204299999999999,
"Molecular Weight": 344.4590000000002,
"QED": 0.8037039732486627
} | C19H28N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1CCCCCC1=O', '[14*]c1ccc([16*])cn1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]CCC[8*]', '[10*]N1CCCCCC1=O', ['8', '10']]] |
COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -6.402100400000001,
"LogP": 2.7049000000000003,
"Molecular Weight": 359.35700000000014,
"QED": 0.6196904881243165
} | C18H18FN3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
Cc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3ccccc3F)nc2c1 | {
"ESOL (logS)": -11.415944000000003,
"LogP": 7.294720000000007,
"Molecular Weight": 473.59200000000016,
"QED": 0.23586176680811174
} | C29H32FN3O2 | ['[14*]c1nc2cc(C)ccn2c1[14*]', '[5*]N[5*]', '[4*]C(C)(C)CC(C)(C)C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C(C)(C)CC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc(C)ccn2c1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[14*]c1nc2cc(C)ccn2c1[14*]', '[16*]c1ccccc1[16*]', ['14', '16']]... |
CC(=O)Nc1ccc(C)c(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 | {
"ESOL (logS)": -7.678625000000003,
"LogP": 4.099320000000003,
"Molecular Weight": 423.5570000000003,
"QED": 0.7653071126108839
} | C25H33N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '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', '[5*]N1CCC[C@@H]1[13*]', ['6', '13']], ['[1*]C([6*... |
c1c2c(cc3sc(N4CCOCC4)nc13)OCO2 | {
"ESOL (logS)": -2.9955051999999993,
"LogP": 1.8615999999999997,
"Molecular Weight": 264.3059999999999,
"QED": 0.7863130559298266
} | C12H12N2O3S | ['[14*]c1nc2cc3c(cc2s1)OCO3', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1nc2cc3c(cc2s1)OCO3', ['5', '14']]] |
COc1cc(C(=O)NCCCO)ccc1OC(C)C | {
"ESOL (logS)": -7.286012999999999,
"LogP": 1.5945999999999996,
"Molecular Weight": 267.325,
"QED": 0.7362391553597496
} | C14H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
Cc1c(C(=O)NN2C(=O)C(C)SC23CCCCC3)[nH]c2ccc(Cl)cc12 | {
"ESOL (logS)": -6.191185400000002,
"LogP": 4.398820000000003,
"Molecular Weight": 391.92400000000004,
"QED": 0.7969391111603763
} | C19H22ClN3O2S | ['[14*]c1[nH]c2ccc(Cl)cc2c1C', '[6*]C(=O)NN1C(=O)C(C)SC12CCCCC2'] | [['[6*]C(=O)NN1C(=O)C(C)SC12CCCCC2', '[14*]c1[nH]c2ccc(Cl)cc2c1C', ['6', '14']]] |
Cc1ccc(OCC(=O)c2ccc3c(c2)OCO3)c(N)c1 | {
"ESOL (logS)": -5.7904544,
"LogP": 2.56762,
"Molecular Weight": 285.29900000000004,
"QED": 0.6902465580277836
} | C16H15NO4 | ['[16*]c1ccc(C)cc1N', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1N', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(Cn5ccnc5)cc4)c3c2)cc(Cl)c1O | {
"ESOL (logS)": -12.736864600000004,
"LogP": 6.850500000000005,
"Molecular Weight": 525.0080000000002,
"QED": 0.21569538375109157
} | C30H25ClN4O3 | ['[3*]OC', '[16*]c1cc([16*])c(O)c(Cl)c1', '[16*]c1ccc2ncc([16*])c([16*])c2c1', '[6*]C([6*])=O', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[3*]OC', '[16*]c1cc([16*])c(O)c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2ncc([16*])c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc2ncc([16*])c([16*])c2c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1', ['... |
Nc1cc(N2Cc3cnn(CCO)c3C2)nc(N2CCOCC2)n1 | {
"ESOL (logS)": -3.879328000000001,
"LogP": -0.3955999999999995,
"Molecular Weight": 331.38000000000017,
"QED": 0.7798616934885375
} | C15H21N7O2 | ['[14*]c1cc(N)nc([14*])n1', '[5*]N1Cc2cnn([9*])c2C1', '[8*]CCO', '[5*]N1CCOCC1'] | [['[5*]N1Cc2cnn([9*])c2C1', '[14*]c1cc(N)nc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1cc(N)nc([14*])n1', ['5', '14']], ['[8*]CCO', '[5*]N1Cc2cnn([9*])c2C1', ['8', '9']]] |
Cn1c(C(=O)NC(C#N)c2ccccc2F)cc2ccccc21 | {
"ESOL (logS)": -5.788044000000001,
"LogP": 3.3120800000000017,
"Molecular Weight": 307.32800000000003,
"QED": 0.8067621237480197
} | C18H14FN3O | ['[14*]c1cc2ccccc2n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C#N', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2n1C', ['6', '14']], ['[4*]C([8*])C#N', '[16*]c1ccccc1F', ['8', '16']]] |
COc1ccc(NC(=O)c2csc(-c3ccncc3)n2)c(OC)c1 | {
"ESOL (logS)": -7.383628400000002,
"LogP": 3.4746000000000015,
"Molecular Weight": 341.3920000000001,
"QED": 0.7690297949342798
} | C17H15N3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1ccncc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccncc1', ['14', '... |
CSc1ccc(NC(=O)C2Cc3ccccc3CN2C(C)=O)cc1 | {
"ESOL (logS)": -5.998629600000001,
"LogP": 3.320400000000002,
"Molecular Weight": 340.4480000000001,
"QED": 0.87219680951924
} | C19H20N2O2S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1Cc2ccccc2CC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CC(=O)Nc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1 | {
"ESOL (logS)": -7.805833400000001,
"LogP": 2.705520000000001,
"Molecular Weight": 421.50900000000024,
"QED": 0.48040767659820893
} | C21H27N9O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', '[5*]N[5*]', '[14*]c1cc(C)[nH]n1', '[5*]N1CCN(C)CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[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*]', '[14*]c1cc(C)[nH]n1', ['5', '14']], ['[5*]N1CCN(C)CC1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '... |
Cc1nc(-c2ccccc2)oc1C(=O)N(CC(=O)O)Cc1ccccc1N | {
"ESOL (logS)": -7.9477204,
"LogP": 2.959220000000001,
"Molecular Weight": 365.38900000000007,
"QED": 0.6500326691972442
} | C20H19N3O4 | ['[14*]c1nc(C)c([14*])o1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC(=O)O', '[4*]C[8*]', '[16*]c1ccccc1N'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])o1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1N', ['8', '16']], ['[14*]c1nc(C)c([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
N#Cc1nn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12 | {
"ESOL (logS)": -0.7698331999999999,
"LogP": -2.397220000000001,
"Molecular Weight": 293.2390000000001,
"QED": 0.4769563718527805
} | C11H11N5O5 | ['[9*]n1nc(C#N)c2c(=O)[nH]cnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1nc(C#N)c2c(=O)[nH]cnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
C=CCCc1nc(C2CC2)nn1-c1ccncc1C | {
"ESOL (logS)": -6.721923000000001,
"LogP": 2.9667200000000014,
"Molecular Weight": 254.337,
"QED": 0.7704002481116907
} | C15H18N4 | ['[8*]CCC=C', '[9*]n1nc([14*])nc1[14*]', '[15*]C1CC1', '[16*]c1ccncc1C'] | [['[8*]CCC=C', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1ccncc1C', ['9', '16']], ['[9*]n1nc([14*])nc1[14*]', '[15*]C1CC1', ['14', '15']]] |
Nc1nc2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2s1 | {
"ESOL (logS)": -6.861017200000002,
"LogP": 3.349700000000002,
"Molecular Weight": 378.5010000000001,
"QED": 0.7562402827448065
} | C21H22N4OS | ['[16*]c1ccc2nc(N)sc2c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC=[7*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nc(N)sc2c1', ['6', '16']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.440575,
"LogP": 2.6020000000000003,
"Molecular Weight": 361.82500000000005,
"QED": 0.6622657251969847
} | C19H20ClNO4 | ['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@H](O)CO', '[7*]=Cc1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', ['3', '16']], ['[4*]C[C@H](O)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[7*]=Cc1cc([16*])ccc1[16*]', ['6', '16']], ['[7*]=Cc1cc([16*])ccc1[16*]', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']]] |
N#Cc1cccc(NC(=O)NCc2ccccc2CN2CCCC2=O)c1 | {
"ESOL (logS)": -7.261616600000002,
"LogP": 3.0023800000000014,
"Molecular Weight": 348.4060000000002,
"QED": 0.8708724575383374
} | C20H20N4O2 | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[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*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16... |
COc1ccc(C)cc1-c1cnn(C)c(=O)c1CC#N | {
"ESOL (logS)": -4.5528368,
"LogP": 1.8303999999999996,
"Molecular Weight": 269.304,
"QED": 0.8521245693926681
} | C15H15N3O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[16*]c1cnn(C)c(=O)c1[16*]', '[8*]CC#N'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[8*]CC#N', '[16*]c1cnn(C)c(=O)c1[16*]', ['8', '16']], ['[16*]c1ccc(C)cc1[16*]', '[16*]c1cnn(C)c(=O)c1[16*]', ['16', '16']]] |
O=C(CCc1ccccc1)C1CCCN(C(=O)CCC(F)(F)F)C1 | {
"ESOL (logS)": -8.639234600000002,
"LogP": 3.7694000000000027,
"Molecular Weight": 341.373,
"QED": 0.7897959229944211
} | C18H22F3NO2 | ['[6*]C(=O)CC[8*]', '[16*]c1ccccc1', '[5*]N1CCCC([15*])C1', '[1*]C(=O)CCC(F)(F)F'] | [['[1*]C(=O)CCC(F)(F)F', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[6*]C(=O)CC[8*]', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Clc1ncccc1OCc1ccccc1 | {
"ESOL (logS)": -5.3777802,
"LogP": 3.314000000000002,
"Molecular Weight": 219.671,
"QED": 0.7392966366266209
} | C12H10ClNO | ['[16*]c1cccnc1Cl', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1Cl', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(OC(=O)c2cccc(OC)c2F)cc1OC | {
"ESOL (logS)": -7.043532800000001,
"LogP": 3.0707000000000013,
"Molecular Weight": 306.28900000000004,
"QED": 0.6274734308392804
} | C16H15FO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', '[3*]OC', '[3*]OC'] | [['[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']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']... |
Cc1nc(N2CCC3(CCCN(CC4CCC4)C3=O)C2)no1 | {
"ESOL (logS)": -4.8753654,
"LogP": 1.9970199999999998,
"Molecular Weight": 304.394,
"QED": 0.8544142437013422
} | C16H24N4O2 | ['[14*]c1noc(C)n1', '[5*]N1CCC2(CCCN([10*])C2=O)C1', '[8*]C[8*]', '[15*]C1CCC1'] | [['[5*]N1CCC2(CCCN([10*])C2=O)C1', '[14*]c1noc(C)n1', ['5', '14']], ['[8*]C[8*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['8', '10']], ['[8*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
O=C(NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl)C1CCCCC1 | {
"ESOL (logS)": -14.753126000000002,
"LogP": 7.985800000000006,
"Molecular Weight": 583.5599999999998,
"QED": 0.20307649323651158
} | C30H29Cl2FN4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[16*]c1ccccc1', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(Cl)cc1Cl', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]C([8*])C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1... |
COc1ccccc1OCCNc1c(C)cccc1C | {
"ESOL (logS)": -8.0942842,
"LogP": 3.802940000000002,
"Molecular Weight": 271.36,
"QED": 0.8105271409917155
} | C17H21NO2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']]] |
Cn1cc(C(=O)Nc2ccncc2)c2ccccc21 | {
"ESOL (logS)": -4.3941198,
"LogP": 2.8256000000000006,
"Molecular Weight": 251.28900000000002,
"QED": 0.7609060621028338
} | C15H13N3O | ['[16*]c1cn(C)c2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12', ['6', '16']]] |
Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=C(C(=O)O)CCN(C(=O)OCC(C)C)C2)c1 | {
"ESOL (logS)": -13.580299600000007,
"LogP": 5.693520000000005,
"Molecular Weight": 518.6100000000005,
"QED": 0.36760857193289975
} | C30H34N2O6 | ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N1CCC(C(=O)O)=C(C[8*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC(C(=O)O)=C(C[8*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[5*]N1CCC(C(=O)O)=C(C... |
CCCN(CC1CC1)C(=O)c1sc(Nc2c(C)cc(C)cc2C)nc1C | {
"ESOL (logS)": -10.384635400000004,
"LogP": 5.382580000000005,
"Molecular Weight": 371.5500000000001,
"QED": 0.7102562527488823
} | C21H29N3OS | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[4*]C[8*]', '... |
COc1ccc(C)cc1NC(=O)CSc1ccc(NC(C)=O)cc1 | {
"ESOL (logS)": -8.345979800000002,
"LogP": 3.692820000000002,
"Molecular Weight": 344.43600000000004,
"QED": 0.7843783036610418
} | C18H20N2O3S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc([1... |
Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C(=O)Cc1ccccc1 | {
"ESOL (logS)": -8.870404400000004,
"LogP": 4.173920000000003,
"Molecular Weight": 467.55400000000026,
"QED": 0.28639071137587785
} | C28H24N2OPS+ | ['[8*]CC(=O)[n+]1c(C)c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc21', '[16*]c1ccccc1'] | [['[8*]CC(=O)[n+]1c(C)c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc21', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CCCCCCc1ccccc1)c1nnc(-c2ccco2)s1 | {
"ESOL (logS)": -11.540397600000002,
"LogP": 5.174000000000004,
"Molecular Weight": 340.4480000000001,
"QED": 0.39796176094535585
} | C19H20N2O2S | ['[6*]C(=O)CCCCCC[8*]', '[16*]c1ccccc1', '[14*]c1nnc([14*])s1', '[14*]c1ccco1'] | [['[6*]C(=O)CCCCCC[8*]', '[14*]c1nnc([14*])s1', ['6', '14']], ['[6*]C(=O)CCCCCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nnc([14*])s1', '[14*]c1ccco1', ['14', '14']]] |
NC(=O)NCCCCC(=O)NCc1ccccc1F | {
"ESOL (logS)": -7.153999799999999,
"LogP": 1.2805,
"Molecular Weight": 267.30400000000003,
"QED": 0.6501141181618455
} | C13H18FN3O2 | ['[1*]C(N)=O', '[5*]N[5*]', '[1*]C(=O)CCCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
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