smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(c1ccc[nH]c1=O)N1CCN(Cc2cccs2)C(CCO)C1 | {
"ESOL (logS)": -5.95373,
"LogP": 1.1453999999999995,
"Molecular Weight": 347.4400000000001,
"QED": 0.850526158583884
} | C17H21N3O3S | ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', '[5*]N1CCN([5*])C([13*])C1', '[4*]C[8*]', '[14*]c1cccs1', '[8*]CCO'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])C([13*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']], ['[8*]CCO', '[5*]N1CCN([5*])C([13*])C1', ['8', '13']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1cc(C)c(CNC(=O)NCCCNS(C)(=O)=O)c(=O)[nH]1 | {
"ESOL (logS)": -6.370593200000001,
"LogP": -0.26975999999999817,
"Molecular Weight": 330.4100000000001,
"QED": 0.514342120020557
} | C13H22N4O4S | ['[16*]c1c(C)cc(C)[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=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']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O', ['8', '16']]] |
COCc1ccccc1NCC(=O)NC(C)c1cccs1 | {
"ESOL (logS)": -8.517167,
"LogP": 3.1838000000000015,
"Molecular Weight": 304.41499999999996,
"QED": 0.8257595022218588
} | C16H20N2O2S | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C([8*])C', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1cc(C)n(CC(=O)NCc2csc(C3CC3)n2)n1 | {
"ESOL (logS)": -6.299081600000001,
"LogP": 2.15024,
"Molecular Weight": 290.39200000000005,
"QED": 0.917597359222849
} | C14H18N4OS | ['[9*]n1nc(C)cc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
O=C(Nc1ccc2oc(=O)[nH]c2c1)c1cc(F)cc2[nH]cnc12 | {
"ESOL (logS)": -4.298956,
"LogP": 2.3888,
"Molecular Weight": 312.26,
"QED": 0.5283783217189162
} | C15H9FN4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2oc(=O)[nH]c2c1', '[16*]c1cc(F)cc2[nH]cnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2oc(=O)[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc2[nH]cnc12', ['6', '16']]] |
COc1c(C)c(OC)c2c(c1O)[C@@H]1[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H](CNC(=O)c4cnc5ccccc5n4)N3[C@@H](C#N)[C@H](C2)N1C | {
"ESOL (logS)": -10.703705000000001,
"LogP": 3.893620000000003,
"Molecular Weight": 680.762,
"QED": 0.25863283526812886
} | C37H40N6O7 | ['[3*]OC', '[4*]C[C@H]1c2c(O)c([16*])c(C)c([16*])c2C[C@H]2[C@H]3c4c(O)c([16*])c(C)c([16*])c4C[C@@H]([C@H](C#N)N12)N3C', '[3*]OC', '[3*]OC', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[C@H]1c2c(O)c([16*])c(C)c([16*])c2C[C@H]2[C@H]3c4c(O)c([16*])c(C)c([16*])c4C[C@@H]([C@H](C#N)N12)N3C', ['3', '16']], ['[3*]OC', '[4*]C[C@H]1c2c(O)c([16*])c(C)c([16*])c2C[C@H]2[C@H]3c4c(O)c([16*])c(C)c([16*])c4C[C@@H]([C@H](C#N)N12)N3C', ['3', '16']], ['[3*]O... |
N#Cc1nc(-c2cccc(F)c2)oc1N1CCCCC1 | {
"ESOL (logS)": -4.8439174000000005,
"LogP": 3.3426800000000014,
"Molecular Weight": 271.29499999999996,
"QED": 0.8401853665812574
} | C15H14FN3O | ['[14*]c1nc(C#N)c([14*])o1', '[16*]c1cccc(F)c1', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[14*]c1nc(C#N)c([14*])o1', ['5', '14']], ['[14*]c1nc(C#N)c([14*])o1', '[16*]c1cccc(F)c1', ['14', '16']]] |
Cc1ccnc(NC(=O)c2cc(C)n(C(C)C)c2C)c1 | {
"ESOL (logS)": -5.7726396000000015,
"LogP": 3.641560000000003,
"Molecular Weight": 271.364,
"QED": 0.9260163554787598
} | C16H21N3O | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]C(C)C', '[9*]n1c(C)cc([16*])c1C', ['8', '9']]] |
CC(=O)NCCCCN1CCOC(c2cccc(O)c2)C1 | {
"ESOL (logS)": -6.756283799999999,
"LogP": 1.6817999999999997,
"Molecular Weight": 292.379,
"QED": 0.783222055400507
} | C16H24N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCOC([13*])C1', '[16*]c1cccc(O)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[5*]N1CCOC([13*])C1', '[16*]c1cccc(O)c1', ['13', '16']]] |
Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1 | {
"ESOL (logS)": -7.350014800000002,
"LogP": 3.946920000000003,
"Molecular Weight": 375.3960000000001,
"QED": 0.64910958637353
} | C19H15F2NO3S | ['[9*]n1c([14*])cc(C=O)c1C', '[16*]c1ccc(S(C)(=O)=O)cc1', '[16*]c1ccc(F)c(F)c1'] | [['[9*]n1c([14*])cc(C=O)c1C', '[16*]c1ccc(F)c(F)c1', ['9', '16']], ['[9*]n1c([14*])cc(C=O)c1C', '[16*]c1ccc(S(C)(=O)=O)cc1', ['14', '16']]] |
COn1c2c(c3c4nonc4ccc31)CCCC2 | {
"ESOL (logS)": -3.0905101999999998,
"LogP": 2.1147,
"Molecular Weight": 243.26599999999993,
"QED": 0.6565435375012968
} | C13H13N3O2 | ['COn1c2c(c3c4nonc4ccc31)CCCC2'] | [] |
CCOC(=O)N1CCN(Cc2cc(C#N)ccc2F)CC1 | {
"ESOL (logS)": -4.8442536,
"LogP": 1.9714800000000001,
"Molecular Weight": 291.3260000000001,
"QED": 0.8541131439097148
} | C15H18FN3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cc(C#N)ccc1F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(C#N)ccc1F', ['8', '16']]] |
Cc1cc(NC(=O)CSc2ccccc2Cl)no1 | {
"ESOL (logS)": -6.344411000000001,
"LogP": 3.3672200000000014,
"Molecular Weight": 282.752,
"QED": 0.8737541946324853
} | C12H11ClN2O2S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[11*]S[11*]', '[16*]c1ccccc1Cl', ['11', '16']]] |
C=CC(C)(C)c1c(OC)cc(O)c2c1OC13C(=CC4CC1C(C)(C)OC3(CC=C(C)C)C4=O)C2=O | {
"ESOL (logS)": -9.338489000000006,
"LogP": 5.227400000000005,
"Molecular Weight": 478.5850000000004,
"QED": 0.5840120171006935
} | C29H34O6 | ['[8*]C(C)(C)C=C', '[15*]C12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cc([16*])c([16*])c5OC431)C2=O', '[3*]OC', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[3*]OC', '[15*]C12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cc([16*])c([16*])c5OC431)C2=O', ['3', '16']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[15*]C12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cc([16*])c([16*])c5OC431)C2=O', ['8', '13']], ['[8*]C(C)(C)C=C', '[15*]C12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cc([16*])c([16*])c5OC431)C2... |
COc1ccc(F)cc1NC(=O)c1cc(F)cc(F)c1 | {
"ESOL (logS)": -5.725468600000001,
"LogP": 3.3648000000000016,
"Molecular Weight": 281.233,
"QED": 0.936397083820582
} | C14H10F3NO2 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', ['6', '16']]] |
COc1ccc(-c2nnnn2-c2cc(OC)c(OC)c(OC)c2)c(O)c1 | {
"ESOL (logS)": -7.145453799999999,
"LogP": 2.0692999999999993,
"Molecular Weight": 358.3540000000001,
"QED": 0.7146011729623797
} | C17H18N4O5 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[9*]n1nnnc1[14*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)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']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['9', '16']], ['[9*... |
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(c1ccccc1)c1ccccc1)C(C)C)C(C)C.O=CO | {
"ESOL (logS)": -12.062411200000003,
"LogP": 2.4825000000000026,
"Molecular Weight": 512.6510000000003,
"QED": 0.29354126552270315
} | C28H40N4O5 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', 'O=CO'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]NC', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', [... |
C=CCn1c(C)nnc1SCc1nnc(-c2ccccc2)o1 | {
"ESOL (logS)": -7.7233298,
"LogP": 3.1148200000000017,
"Molecular Weight": 313.386,
"QED": 0.5142439665954824
} | C15H15N5OS | ['[8*]CC=C', '[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1 | {
"ESOL (logS)": -7.330801000000001,
"LogP": -0.2651999999999991,
"Molecular Weight": 299.33500000000004,
"QED": 0.2751511599233536
} | C11H21N7O3 | ['[5*]N(C)C', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1', ['5', '14']]] |
CCOC(C)c1noc(CN2CCN(C(=O)c3ccccc3)CC2)n1 | {
"ESOL (logS)": -7.358186000000001,
"LogP": 2.1251000000000007,
"Molecular Weight": 344.4150000000001,
"QED": 0.79929162734869
} | C18H24N4O3 | ['[4*]CC', '[3*]O[3*]', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1... |
CC1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1CCC(C)(C)C | {
"ESOL (logS)": -9.269692200000005,
"LogP": 4.919400000000004,
"Molecular Weight": 530.7210000000005,
"QED": 0.483859539442696
} | C30H42N8O | ['[5*]N1CCN([5*])C(C)C1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[14*]c1ncc2cc3n(c2n1)C1(CCCCC1)CNC3=O', '[4*]CCC(C)(C)C'] | [['[4*]CCC(C)(C)C', '[5*]N1CCN([5*])C(C)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc2cc3n(c2n1)C1(CCCCC1)CNC3=O', ['5', '14']], ['[5*]N1CCN([5*])C(C)C1', '[14*]c1ccc([16*])cn1', ['5', '16']]] |
COc1ccc(F)cc1COC(=O)c1ccc(NC(=O)CC#N)cc1 | {
"ESOL (logS)": -7.923813600000001,
"LogP": 3.0434800000000015,
"Molecular Weight": 342.3260000000001,
"QED": 0.8152537860875332
} | C18H15FN2O4 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC#N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC#N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1[1... |
CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C2CC2)CC1 | {
"ESOL (logS)": -10.345672800000006,
"LogP": 6.256300000000007,
"Molecular Weight": 504.54900000000026,
"QED": 0.48261134464290933
} | C27H31F3N2O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N([5*])[5... |
Cc1ccc(C)c(NC(=O)NCCCS(=O)(=O)c2ccccc2)c1 | {
"ESOL (logS)": -8.170034600000001,
"LogP": 3.288940000000002,
"Molecular Weight": 346.45200000000006,
"QED": 0.7882368567384243
} | C18H22N2O3S | ['[16*]c1cc(C)ccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCS(=O)(=O)c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']]] |
CC1=C(CC[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)OO2)[C@]2(C)CCCC(C)(C)[C@H]2CC1 | {
"ESOL (logS)": -9.678681000000006,
"LogP": 6.299500000000007,
"Molecular Weight": 392.5800000000003,
"QED": 0.44049034612372295
} | C24H40O4 | ['[8*]CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C', '[13*][C@H]1CC[C@]([13*])(C)OO1', '[8*][C@@H](C)C(=O)O'] | [['[8*]CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C', '[13*][C@H]1CC[C@]([13*])(C)OO1', ['8', '13']], ['[8*][C@@H](C)C(=O)O', '[13*][C@H]1CC[C@]([13*])(C)OO1', ['8', '13']]] |
CSc1nccnc1COC1CCCN(C(=O)OC(C)(C)C)C1 | {
"ESOL (logS)": -6.470856200000002,
"LogP": 3.114600000000002,
"Molecular Weight": 339.46100000000007,
"QED": 0.7854603288962593
} | C16H25N3O3S | ['[11*]SC', '[14*]c1nccnc1[14*]', '[4*]C[8*]', '[3*]O[3*]', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[4*]C[8*]', '[14*]c1nccnc1[14*]', ['8', '14']], ['[11*]SC', '[14*]c1nccnc1[14*]', ['1... |
COC1CCC2(CC1)Oc1ccc(C#CC3CC3)cc1C21N=C(N)c2ccccc21 | {
"ESOL (logS)": -5.323141200000002,
"LogP": 4.1308000000000025,
"Molecular Weight": 398.50600000000014,
"QED": 0.7350822326678685
} | C26H26N2O2 | ['[3*]OC', '[15*]C1CCC2(CC1)Oc1ccc(C#CC3CC3)cc1C21N=C(N)c2ccccc21'] | [['[3*]OC', '[15*]C1CCC2(CC1)Oc1ccc(C#CC3CC3)cc1C21N=C(N)c2ccccc21', ['3', '15']]] |
CCn1c(SCCC(=O)OC)nnc1-c1ccco1 | {
"ESOL (logS)": -6.956605399999999,
"LogP": 2.2131999999999996,
"Molecular Weight": 281.337,
"QED": 0.5969885559085999
} | C12H15N3O3S | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)CC[4*]', '[3*]OC', '[14*]c1ccco1'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[14*]c1ccco1', ['14', '14']]] |
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)c1C | {
"ESOL (logS)": -7.844676000000002,
"LogP": 3.450940000000002,
"Molecular Weight": 439.4490000000002,
"QED": 0.4867030726251023
} | C21H17N3O6S | ['[14*]c1onc(C)c1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1onc(C)c1C', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1', ['6', '14']]] |
O=C(NCc1ccccn1)C1CN(C(=O)COc2ccccc2F)C1 | {
"ESOL (logS)": -6.944628599999999,
"LogP": 1.374299999999999,
"Molecular Weight": 343.358,
"QED": 0.8600213227374038
} | C18H18FN3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[5*]N1CC([15*])C1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '... |
CSCC[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -9.1681214,
"LogP": 0.3668999999999992,
"Molecular Weight": 369.5120000000001,
"QED": 0.44759265921687313
} | C16H23N3O3S2 | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)CS', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', ['4', '11']], ['[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1', ['8',... |
O=C1CCC(C(=O)Nc2ccc(OCc3ccccc3)cc2)N1 | {
"ESOL (logS)": -6.698289600000001,
"LogP": 2.4827000000000004,
"Molecular Weight": 310.353,
"QED": 0.8913259826415536
} | C18H18N2O3 | ['[13*]C1CCC(=O)N1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(C(=O)Nc2nc3ccc4nc(N5CCN(C)CC5)sc4c3s2)cc(OC)c1OC | {
"ESOL (logS)": -9.131248600000003,
"LogP": 3.935900000000003,
"Molecular Weight": 499.6180000000003,
"QED": 0.42688692704338266
} | C23H25N5O4S2 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc3nc([14*])sc3c2s1', '[5*]N1CCN(C)CC1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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*]c1nc2ccc3nc([14*])sc3c2s1', ['5', '14']], ['[5*]N1CCN(C)CC1', '[14... |
CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2cccc(F)c2)c1 | {
"ESOL (logS)": -9.307658200000002,
"LogP": 4.254800000000002,
"Molecular Weight": 442.44100000000014,
"QED": 0.5992432023053359
} | C23H21F3N4O2 | ['[8*]C(F)(F)CC', '[16*]c1cccc([16*])c1', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1CNC(=O)C1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@H]1CNC(=O)C1', ['6', '15']], ['[8*]C(F)(F)CC', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1cccc(F)c1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1cccc([16*]... |
CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=O)N(C)C3=O)c2C)cc1 | {
"ESOL (logS)": -7.267905600000002,
"LogP": 3.9369400000000034,
"Molecular Weight": 384.45700000000016,
"QED": 0.5899684604837743
} | C20H20N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[7*]=Cc1cc(C)n([9*])c1C', '[7*]=C1SC(=O)N(C)C1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1cc(C)n([9*])c1C', '[7*]=C1SC(=O)N(C)C1=O', ['7', '7']], ['[7*]=Cc1cc(C)n([9*])c1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)CSc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NCN2 | {
"ESOL (logS)": -4.853486999999999,
"LogP": 0.7433999999999998,
"Molecular Weight": 351.475,
"QED": 0.6887356833620951
} | C11H17N3O4S3 | ['[4*]CC(C)C', '[11*]S[11*]', '[16*]c1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NCN2'] | [['[4*]CC(C)C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NCN2', ['11', '16']]] |
O=C(NCC1CC=CCC1)c1cnc(C2CCCO2)s1 | {
"ESOL (logS)": -6.223745800000001,
"LogP": 3.080700000000002,
"Molecular Weight": 292.40399999999994,
"QED": 0.86766653493756
} | C15H20N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC=CCC1', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC=CCC1', ['8', '15']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
Cc1nnc(SCC(=O)Nc2ccc(F)cc2F)n1C1CC1 | {
"ESOL (logS)": -7.001171800000002,
"LogP": 2.9304200000000016,
"Molecular Weight": 324.3560000000001,
"QED": 0.8592336470833459
} | C14H14F2N4OS | ['[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[9*]n1c([14*])nnc1C', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
COc1ccc(Oc2cncnc2O)cc1 | {
"ESOL (logS)": -4.266267399999999,
"LogP": 1.9830999999999994,
"Molecular Weight": 218.212,
"QED": 0.8528590711143106
} | C11H10N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cncnc1O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cncnc1O', ['3', '16']]] |
CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21.CS(=O)(=O)O | {
"ESOL (logS)": -9.526204000000005,
"LogP": 6.170900000000006,
"Molecular Weight": 553.6350000000003,
"QED": 0.22849087466077247
} | C28H29F2N5O3S | ['[8*]CC(C)(C)C', '[9*]n1c(N)nc2ccc([16*])cc21', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1c(F)cccc1F', '[16*]c1ccccc1', 'CS(=O)(=O)O'] | [['[8*]CC(C)(C)C', '[9*]n1c(N)nc2ccc([16*])cc21', ['8', '9']], ['[14*]c1nc([14*])c([14*])[nH]1', '[9*]n1c(N)nc2ccc([16*])cc21', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1c(F)cccc1F', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F | {
"ESOL (logS)": -9.439533400000002,
"LogP": 4.7782000000000036,
"Molecular Weight": 410.52700000000027,
"QED": 0.5229988799277457
} | C17H25F3N2O2S2 | ['[4*]CCC', '[11*]S[11*]', '[16*]c1c(F)c([16*])c(S(N)(=O)=O)c(F)c1F', '[5*]N[5*]', '[15*]C1CCCCCCC1'] | [['[4*]CCC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1c(F)c([16*])c(S(N)(=O)=O)c(F)c1F', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCCCC1', ['5', '15']], ['[11*]S[11*]', '[16*]c1c(F)c([16*])c(S(N)(=O)=O)c(F)c1F', ['11', '16']]] |
Cc1cc(C)n(-c2ccc(NC(=O)NC(C)c3ccc(C)o3)cn2)n1 | {
"ESOL (logS)": -6.753277600000001,
"LogP": 3.668260000000002,
"Molecular Weight": 339.3990000000001,
"QED": 0.7593318910632778
} | C18H21N5O2 | ['[9*]n1nc(C)cc1C', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1ccc(C)o1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[4*]C([8*])C', '[14*]c1ccc(C)o1', ['8', '14']], ['[9*]n1nc(C)cc1C', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
O=C(O)CCCNCc1cc2cccc(-c3ccc(C(F)(F)F)cc3)c2s1 | {
"ESOL (logS)": -10.620411,
"LogP": 5.541500000000003,
"Molecular Weight": 393.43000000000006,
"QED": 0.5182189435354686
} | C20H18F3NO2S | ['[4*]CCCC(=O)O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2cccc([16*])c2s1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[4*]CCCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc2cccc([16*])c2s1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc2cccc([16*])c2s1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CCOC(=O)C1C(=O)CC2CN(C(=O)OC(C)(C)C)CC1N2C | {
"ESOL (logS)": -3.6143026000000003,
"LogP": 1.0582,
"Molecular Weight": 326.39300000000003,
"QED": 0.557749025922214
} | C16H26N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CC2CC(=O)C([15*])C(C1)N2C', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC2CC(=O)C([15*])C(C1)N2C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CC2CC(=O)C([15*])C(C1)N2C', ['6', '15']]] |
CCO[C@H](C)c1noc(CSc2nccn2CC)n1 | {
"ESOL (logS)": -7.994441800000001,
"LogP": 2.6758000000000006,
"Molecular Weight": 282.369,
"QED": 0.7273591493705819
} | C12H18N4O2S | ['[4*]CC', '[3*]O[3*]', '[4*][C@@H]([8*])C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1ccnc1[14*]', '[8*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*][C@@H]([8*])C', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*][C@@H]([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', [... |
O/N=C(\CSC1CCCCC1)c1cc(Cl)sc1Cl | {
"ESOL (logS)": -7.819080600000002,
"LogP": 5.299100000000004,
"Molecular Weight": 324.298,
"QED": 0.46299614649346355
} | C12H15Cl2NOS2 | ['[4*]C/C(=N\\O)c1cc(Cl)sc1Cl', '[11*]S[11*]', '[15*]C1CCCCC1'] | [['[4*]C/C(=N\\O)c1cc(Cl)sc1Cl', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[15*]C1CCCCC1', ['11', '15']]] |
CC1NC(=O)C2CC(NC(=O)c3cccs3)CCN2C1=O | {
"ESOL (logS)": -3.0538790000000002,
"LogP": 0.3557999999999999,
"Molecular Weight": 307.37500000000006,
"QED": 0.8276794230772836
} | C14H17N3O3S | ['[15*]C1CCN2C(=O)C(C)NC(=O)C2C1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCN2C(=O)C(C)NC(=O)C2C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
COCc1cccc(-c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)c1 | {
"ESOL (logS)": -10.108402400000003,
"LogP": 4.231200000000003,
"Molecular Weight": 486.5720000000002,
"QED": 0.41514361879146267
} | C28H30N4O4 | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[14*]c1ccc2c([14*])nc([14*])nc2n1', '[5*]N1CCOC[C@@H]1C', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[8*]CO'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CO', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[14*]c1ccc2c([14*])nc([14*])nc2n1', '[16*]... |
Cc1cc(C#N)ccc1C(=O)NCC(C)(O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.071811800000001,
"LogP": 2.643300000000001,
"Molecular Weight": 312.344,
"QED": 0.9112789305760234
} | C18H17FN2O2 | ['[16*]c1ccc(C#N)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1C', ['6', '16']], ['[4*]CC([8*])(C)O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCn1nc(-c2csc(C)n2)nc1-c1ccc(N)nc1 | {
"ESOL (logS)": -4.803152399999999,
"LogP": 2.3741199999999996,
"Molecular Weight": 286.364,
"QED": 0.7989226790620287
} | C13H14N6S | ['[8*]CC', '[9*]n1nc([14*])nc1[14*]', '[14*]c1csc(C)n1', '[16*]c1ccc(N)nc1'] | [['[8*]CC', '[9*]n1nc([14*])nc1[14*]', ['8', '9']], ['[9*]n1nc([14*])nc1[14*]', '[14*]c1csc(C)n1', ['14', '14']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1ccc(N)nc1', ['14', '16']]] |
CC(Nc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O | {
"ESOL (logS)": -4.4139384,
"LogP": 0.6833999999999996,
"Molecular Weight": 297.32200000000006,
"QED": 0.6501428882210964
} | C14H15N7O | ['[4*]C(C)C(N)=O', '[5*]N[5*]', '[9*]n1ncc2c(N)nc([14*])nc21', '[16*]c1ccccc1'] | [['[4*]C(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc2c(N)nc([14*])nc21', ['5', '14']], ['[9*]n1ncc2c(N)nc([14*])nc21', '[16*]c1ccccc1', ['9', '16']]] |
CC(C)(C)c1nc(CSc2n[nH]c(N)n2)cs1 | {
"ESOL (logS)": -4.735189799999999,
"LogP": 2.4331999999999994,
"Molecular Weight": 269.399,
"QED": 0.8364482960548222
} | C10H15N5S2 | ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1n[nH]c(N)n1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c(N)n1', ['11', '14']]] |
Cc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(N3CCC3C(=O)O)nc2)c1 | {
"ESOL (logS)": -8.467975200000003,
"LogP": 4.551420000000003,
"Molecular Weight": 417.5130000000002,
"QED": 0.6290737268434675
} | C24H27N5O2 | ['[14*]c1cc(C)cc([14*])n1', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[8*]C(C)(C)C', '[14*]c1ccc([16*])cn1', '[5*]N1CCC1[13*]', '[6*]C(=O)O'] | [['[5*]N[5*]', '[14*]c1cc(C)cc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N1CCC1[13*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[6*]C(=O)O', '[5*]N1CCC1[13*]', ['6', '13']], ['[8*]C(C)(C)C', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[14*]c1cc(C)cc([14*])n1', '[14*]c1ccc([16*])cn1',... |
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NCC4(O)CCC4)c3Cl)C2)cc1 | {
"ESOL (logS)": -10.038234600000003,
"LogP": 3.311700000000002,
"Molecular Weight": 459.9780000000003,
"QED": 0.5564398440508314
} | C23H30ClN5O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', '[14*]c1ncnc([14*])c1Cl', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC[C@@H]([15*])C1', '[14*]c1ncnc([14*])c1Cl', ['5', '14']], ['[5*]N[5*]', '[... |
COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@@H](NCc5cccc(C#N)c5)CC4)cc3n2)cc1Cl | {
"ESOL (logS)": -12.181061400000006,
"LogP": 6.056480000000006,
"Molecular Weight": 516.0450000000003,
"QED": 0.29672174505778737
} | C29H30ClN5O2 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[14*]c1cn2ccc([16*])cc2n1', '[5*]N[5*]', '[15*][C@H]1CC[C@@H]([15*])CC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cn2ccc([16*])cc2n1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@@H]([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*][C@H]1CC[C@@H]([15*])CC1'... |
O=C(c1c[nH]cn1)N1CCC(F)(F)C2(CCN(c3cnccn3)C2)C1 | {
"ESOL (logS)": -4.0777014000000005,
"LogP": 1.5776,
"Molecular Weight": 348.357,
"QED": 0.8914876079177504
} | C16H18F2N6O | ['[1*]C([6*])=O', '[14*]c1c[nH]cn1', '[5*]N1CCC(F)(F)C2(CCN([5*])C2)C1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC(F)(F)C2(CCN([5*])C2)C1', ['1', '5']], ['[5*]N1CCC(F)(F)C2(CCN([5*])C2)C1', '[14*]c1cnccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1c[nH]cn1', ['6', '14']]] |
COc1ccccc1-c1cc(-c2cccc(OC)c2OC)nc(N)n1 | {
"ESOL (logS)": -7.323467800000002,
"LogP": 3.4186000000000014,
"Molecular Weight": 337.3790000000001,
"QED": 0.7683175609125894
} | C19H19N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1cc([14*])nc(N)n1', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[14*]c1cc([14*])nc(N)n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[14*]c1cc([14*])nc(N)n1', '[16*]c1cccc([16*])c1[16*]', ['14', '16']]] |
Cc1ccc(-n2c(SCC(=O)NCc3ccc(F)cc3F)nc3cc(C)[nH]c3c2=O)cc1 | {
"ESOL (logS)": -9.166836600000002,
"LogP": 4.017340000000002,
"Molecular Weight": 454.5020000000002,
"QED": 0.34077410319454304
} | C23H20F2N4O2S | ['[16*]c1ccc(C)cc1', '[9*]n1c([14*])nc2cc(C)[nH]c2c1=O', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1F'] | [['[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)cc1F', ['8', '16']], ['[9*]n1c([14*])nc2cc(C)[nH]c2c1=O', '[16*]c1ccc(C)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2cc(C)[nH]c2c1=O', ['11', '14']]] |
O=C(O)[C@@H](CC1CC1)[C@@H]1CO1 | {
"ESOL (logS)": -4.1285652,
"LogP": 0.8861000000000001,
"Molecular Weight": 156.18099999999998,
"QED": 0.6146780113044493
} | C8H12O3 | ['[8*]C[C@@H]([8*])C(=O)O', '[15*]C1CC1', '[13*][C@@H]1CO1'] | [['[8*]C[C@@H]([8*])C(=O)O', '[13*][C@@H]1CO1', ['8', '13']], ['[8*]C[C@@H]([8*])C(=O)O', '[15*]C1CC1', ['8', '15']]] |
CCOc1ccccc1NCC(=O)c1cccs1 | {
"ESOL (logS)": -7.7385532,
"LogP": 3.441600000000002,
"Molecular Weight": 261.34599999999995,
"QED": 0.8094368921869708
} | C14H15NO2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]CC([6*])=O', '[14*]c1cccs1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CC([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
COc1ccccc1N1CCN(CCCN2C(=O)CC(c3ccccc3)CC2=O)CC1 | {
"ESOL (logS)": -9.281817200000003,
"LogP": 3.1401000000000012,
"Molecular Weight": 421.54100000000017,
"QED": 0.6431905342498396
} | C25H31N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[8*]', '[10*]N1C(=O)CC([15*])CC1=O', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CCC[8*]', '[10*]N1C(=O)CC([15*])CC1=O', ['8', '10']], ['[10*]N1C(=O)CC([15*])CC1=O', '[16*]c1ccccc1', ['15', '16']]] |
CCc1nc2n(n1)CCCC2NC(=O)C1CCCCC1 | {
"ESOL (logS)": -4.9378778,
"LogP": 2.3719,
"Molecular Weight": 276.38400000000007,
"QED": 0.9217004264736798
} | C15H24N4O | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']]] |
COc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(NC(C)=O)c3)C2)c(OC)c1 | {
"ESOL (logS)": -7.953966200000001,
"LogP": 2.6538000000000004,
"Molecular Weight": 397.4310000000002,
"QED": 0.7811361186233988
} | C21H23N3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C[C@@H]([15*])CC1=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=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']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*... |
N#Cc1c(-c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc(-c2cc3ccccc3o2)nc1N | {
"ESOL (logS)": -9.877046600000003,
"LogP": 7.214580000000003,
"Molecular Weight": 493.52600000000024,
"QED": 0.277468301915407
} | C31H19N5O2 | ['[14*]c1cc([16*])c(C#N)c(N)n1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[14*]c1cc2ccccc2o1', '[14*]c1cc2ccccc2o1'] | [['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[14*]c1cc2ccccc2o1', ['14', '14']], ['[14*]c1cc([16*])c(C#N)c(N)n1', '[14*]c1cc2ccccc2o1', ['14', '14']], ['[14*]c1cc([16*])c(C#N)c(N)n1', '[9*]n1cc([16*])c([14*])n1', ['16', '16']]] |
CN1CCCCC1C(=O)N1CCOC2(CCCC2)C1 | {
"ESOL (logS)": -3.068235999999999,
"LogP": 1.6422999999999996,
"Molecular Weight": 266.38499999999993,
"QED": 0.7231670489995865
} | C15H26N2O2 | ['[13*]C1CCCCN1C', '[1*]C([6*])=O', '[5*]N1CCOC2(CCCC2)C1'] | [['[1*]C([6*])=O', '[5*]N1CCOC2(CCCC2)C1', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1CCCCN1C', ['6', '13']]] |
Cc1c(-c2ccccc2)nnn1-c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -5.452859,
"LogP": 3.150920000000001,
"Molecular Weight": 280.287,
"QED": 0.545326938467236
} | C15H12N4O2 | ['[9*]n1nnc([14*])c1C', '[16*]c1ccccc1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[9*]n1nnc([14*])c1C', '[16*]c1ccc([N+](=O)[O-])cc1', ['9', '16']], ['[9*]n1nnc([14*])c1C', '[16*]c1ccccc1', ['14', '16']]] |
CS(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O | {
"ESOL (logS)": -16.516339000000006,
"LogP": -1.1699999999999928,
"Molecular Weight": 721.8450000000001,
"QED": 0.03199055146482552
} | C33H43N11O6S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C... |
CC(C)c1nn2c(=O)c(NC(=O)c3ccccc3Cl)cnc2s1 | {
"ESOL (logS)": -5.764116000000001,
"LogP": 3.1801000000000013,
"Molecular Weight": 348.81500000000005,
"QED": 0.7882630590203856
} | C15H13ClN4O2S | ['[8*]C(C)C', '[14*]c1nn2c(=O)c([16*])cnc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nn2c(=O)c([16*])cnc2s1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[8*]C(C)C', '[14*]c1nn2c(=O)c([16*])cnc2s1', ['8', '14']]] |
COc1ncc(-c2cc(O[C@@H]3CCN(C(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O | {
"ESOL (logS)": -8.728284400000001,
"LogP": 1.8166999999999998,
"Molecular Weight": 530.6070000000003,
"QED": 0.4846652715274744
} | C24H30N6O6S | ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', '[14*]c1cc([16*])c2cnn(C)c2n1', '[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', '[1*]C([6*])=O', '[15*]C1CCOCC1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@H]([15*])C1', ['1', '5']], ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', ['3', '14']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[14*]c1cc([16*])c2cnn(C)c2n1', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['... |
CCCS(=O)(=O)Nc1ccc2c(c1)N(C(=O)C(C)(C)C)CC2 | {
"ESOL (logS)": -6.294870200000002,
"LogP": 2.773500000000001,
"Molecular Weight": 324.44600000000014,
"QED": 0.9258646685688254
} | C16H24N2O3S | ['[12*]S(=O)(=O)CCC', '[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc21', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CCc2ccc([16*])cc21', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc21', ['5', '16']]] |
CC(C)(C)c1ccc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)cc1 | {
"ESOL (logS)": -7.805651400000004,
"LogP": 4.635700000000004,
"Molecular Weight": 389.5420000000002,
"QED": 0.827606200047193
} | C20H23NO3S2 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[16*]c1cc2c(cc1[16*])C(=O)CC2', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc2c(cc1[16*])C(=O)CC2', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[11*]S[11*]', '[16*]c1cc2c(cc1[16*])C(=O)CC2', ['11', '16']]] |
COc1ccc(CC(C)(O)CNC(=O)c2ccccc2F)cc1 | {
"ESOL (logS)": -7.529045999999999,
"LogP": 2.5578000000000003,
"Molecular Weight": 317.36,
"QED": 0.860695857220303
} | C18H20FNO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC(C)(O)C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)(O)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]CC(C)(O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C1CCCC1 | {
"ESOL (logS)": -12.887696000000004,
"LogP": 4.371100000000003,
"Molecular Weight": 432.56500000000017,
"QED": 0.5055616158161559
} | C23H36N4O4 | ['[1*]C(=O)C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[8*]CC', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[4*]C[8*]', '[15*]C... |
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccsc1 | {
"ESOL (logS)": -8.2908866,
"LogP": 3.1125000000000016,
"Molecular Weight": 394.51800000000003,
"QED": 0.8167921607190202
} | C18H22N2O4S2 | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCCCC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
O=C(c1cc(-c2ccccc2O)n[nH]1)N1CCc2c(nc[nH]c2=O)C1 | {
"ESOL (logS)": -3.5538847999999996,
"LogP": 1.0640999999999998,
"Molecular Weight": 337.33900000000006,
"QED": 0.6467614745059305
} | C17H15N5O3 | ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1O', '[5*]N1CCc2c(nc[nH]c2=O)C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c(nc[nH]c2=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1O', ['14', '16']]] |
O=C(NCc1nncn1C1CC1)c1cccc(-c2ccoc2)c1 | {
"ESOL (logS)": -6.821604200000001,
"LogP": 2.803000000000001,
"Molecular Weight": 308.341,
"QED": 0.7863473836885528
} | C17H16N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1', '[16*]c1cccc([16*])c1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[9*]n1cnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[16*]c1cccc([16*])c1', '[16*]c1ccoc1', ['16', '16']]] |
Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)SCCS3)cc1 | {
"ESOL (logS)": -8.7125888,
"LogP": 2.992820000000001,
"Molecular Weight": 506.6310000000002,
"QED": 0.36302459537185544
} | C21H22N4O5S3 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1CC2(C[C@H]1[13*])SCCS2', '[6*]C(=O)N/N=C/c1cccc([N+](=O)[O-])c1'] | [['[5*]N1CC2(C[C@H]1[13*])SCCS2', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[6*]C(=O)N/N=C/c1cccc([N+](=O)[O-])c1', '[5*]N1CC2(C[C@H]1[13*])SCCS2', ['6', '13']]] |
CN(C)/[N+]([O-])=N/Oc1cc(OC(=O)c2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-] | {
"ESOL (logS)": -8.3987482,
"LogP": 2.4551,
"Molecular Weight": 391.29600000000016,
"QED": 0.17206905731149255
} | C15H13N5O8 | ['[3*]O/N=[N+](\\[O-])N(C)C', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[N+](=O)[O-]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O/N=[N+](\\[O-])N(C)C', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[N+](=O)[O-]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[N+](=O)[O-]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C(Cn1ccccc1=O)Nc1nnc(Cc2ccccc2)s1 | {
"ESOL (logS)": -6.3170212,
"LogP": 1.9292999999999998,
"Molecular Weight": 326.381,
"QED": 0.7770556803609353
} | C16H14N4O2S | ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(N)c(Cl)cc1NC(=O)c1ccccc1 | {
"ESOL (logS)": -5.451035600000001,
"LogP": 3.1831000000000014,
"Molecular Weight": 276.723,
"QED": 0.8464184138304139
} | C14H13ClN2O2 | ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(N)c(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C(Nc1ccc2nccnc2c1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -4.500894800000001,
"LogP": 2.6533000000000007,
"Molecular Weight": 307.30900000000014,
"QED": 0.7876500526533584
} | C17H13N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2nccnc2c1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2nccnc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
Cc1ccc(NC(=O)c2cnn(Cc3ccccc3Cl)c2)nc1 | {
"ESOL (logS)": -6.7266070000000004,
"LogP": 3.5405200000000017,
"Molecular Weight": 326.78700000000003,
"QED": 0.7973834302847476
} | C17H15ClN4O | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CCC(C)N=C(S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1 | {
"ESOL (logS)": -8.168833800000003,
"LogP": 4.181320000000004,
"Molecular Weight": 385.5810000000002,
"QED": 0.4603095848381864
} | C21H31N5S | ['[5*]NC(S)=NC(C)CC', '[14*]c1cc(C)c2cc([16*])ccc2n1', '[5*]N1CCN([5*])CC1', '[4*]CC'] | [['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(C)c2cc([16*])ccc2n1', ['5', '14']], ['[5*]NC(S)=NC(C)CC', '[14*]c1cc(C)c2cc([16*])ccc2n1', ['5', '16']]] |
CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCNS(C)(=O)=O)C(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -13.617814000000006,
"LogP": 4.347520000000004,
"Molecular Weight": 552.7220000000003,
"QED": 0.27896266007459153
} | C28H32N4O4S2 | ['[4*]C([8*])CC', '[9*]n1c([14*])nc2ccsc2c1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])n... |
O=C(CCCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2C=Cc2ccccc21 | {
"ESOL (logS)": -11.137332800000003,
"LogP": 5.507600000000005,
"Molecular Weight": 469.60400000000016,
"QED": 0.4638330349814842
} | C30H32FN3O | ['[1*]C(=O)CCCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', '[5*]NC1c2ccccc2C=Cc2ccccc21'] | [['[1*]C(=O)CCCC[4*]', '[5*]NC1c2ccccc2C=Cc2ccccc21', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']]] |
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1cccnc1)C(C)C | {
"ESOL (logS)": -20.0877988,
"LogP": 4.036400000000003,
"Molecular Weight": 736.914,
"QED": 0.08384465498075967
} | C42H52N6O6 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ... |
COc1ccc(C)cc1-c1nc2ccccn2c1N | {
"ESOL (logS)": -4.387818600000001,
"LogP": 2.90052,
"Molecular Weight": 253.305,
"QED": 0.7636366444181022
} | C15H15N3O | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[14*]c1nc2ccccn2c1N'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[14*]c1nc2ccccn2c1N', '[16*]c1ccc(C)cc1[16*]', ['14', '16']]] |
CC1(C)CCC(c2ccc(OCCCOc3ccc4c(c3)O[C@@](C)(C(=O)O)CC4)c(Cl)c2)CC1 | {
"ESOL (logS)": -12.884823200000007,
"LogP": 7.040000000000007,
"Molecular Weight": 487.0360000000003,
"QED": 0.4051417705712449
} | C28H35ClO5 | ['[15*]C1CCC(C)(C)CC1', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[13*][C@@]1(C)CCc2ccc([16*])cc2O1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[13*][C@@]1(C)CCc2ccc([16*])cc2O1', ['3', '16']], ['[6*]C(=O)O', '[13*][C@@]1(C)CCc2ccc([16*])cc2O1', ['6', '13']], ['[15*]C1CCC(C)(C)CC1', '[16*]c1ccc([16*])c(Cl)c... |
O=C(Nc1cccnc1)NC1(CCO)CCCCC1 | {
"ESOL (logS)": -5.4784062,
"LogP": 2.2884,
"Molecular Weight": 263.34099999999995,
"QED": 0.7799062071103731
} | C14H21N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N[5*]', '[15*]C1([15*])CCCCC1', '[8*]CCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[8*]CCO', '[15*]C1([15*])CCCCC1', ['8', '15']]] |
CC#CCSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1 | {
"ESOL (logS)": -6.032797800000001,
"LogP": 2.5277200000000004,
"Molecular Weight": 328.44100000000003,
"QED": 0.6372724163626982
} | C17H20N4OS | ['[4*]CC#CC', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[5*]N1CCOCC1', '[16*]c1ccc(C)cc1'] | [['[4*]CC#CC', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCOCC1', '[9*]n1c([14*])nnc1[14*]', ['5', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
O=C1c2c(cc(-c3ccccc3)c(O)c2O)CN1Cc1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -7.0789762000000005,
"LogP": 4.713300000000002,
"Molecular Weight": 383.80600000000004,
"QED": 0.6435745668836674
} | C21H15ClFNO3 | ['[10*]N1Cc2cc([16*])c(O)c(O)c2C1=O', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[8*]C[8*]', '[10*]N1Cc2cc([16*])c(O)c(O)c2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']], ['[10*]N1Cc2cc([16*])c(O)c(O)c2C1=O', '[16*]c1ccccc1', ['16', '16']]] |
CC(NC(=O)CN1CCOc2ccccc21)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.083994800000001,
"LogP": 2.4915000000000003,
"Molecular Weight": 340.37900000000013,
"QED": 0.9265801315254678
} | C19H20N2O4 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOc2ccccc21', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOc2ccccc21', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCCCCCCCCCCCC(O)C(=O)O | {
"ESOL (logS)": -12.329152,
"LogP": 3.742900000000002,
"Molecular Weight": 244.37499999999997,
"QED": 0.5140631923057061
} | C14H28O3 | ['CCCCCCCCCCCCC(O)C(=O)O'] | [] |
Cc1ccc2[nH]c3c(c2c1)CN(CCCCCCN1CCc2[nH]c4ccc(C)cc4c2C1)CC3 | {
"ESOL (logS)": -11.507893600000006,
"LogP": 6.242840000000006,
"Molecular Weight": 454.66200000000026,
"QED": 0.324306885305483
} | C30H38N4 | ['[5*]N1CCc2[nH]c3ccc(C)cc3c2C1', '[4*]CCCCCC[4*]', '[5*]N1CCc2[nH]c3ccc(C)cc3c2C1'] | [['[4*]CCCCCC[4*]', '[5*]N1CCc2[nH]c3ccc(C)cc3c2C1', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N1CCc2[nH]c3ccc(C)cc3c2C1', ['4', '5']]] |
COC(=O)C1=CNC=C(C(=O)OC)C1c1ccccc1Cl | {
"ESOL (logS)": -4.9205226,
"LogP": 2.1406,
"Molecular Weight": 307.73300000000006,
"QED": 0.8668092624378682
} | C15H14ClNO4 | ['[3*]OC', '[1*]C(=O)C1=CNC=C(C([1*])=O)C1[15*]', '[3*]OC', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C1=CNC=C(C([1*])=O)C1[15*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=CNC=C(C([1*])=O)C1[15*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=CNC=C(C([1*])=O)C1[15*]', '[16*]c1ccccc1Cl', ['15', '16']]] |
Cc1ccc(NC(=O)c2cccc(NS(C)(=O)=O)c2)cc1Cl | {
"ESOL (logS)": -6.632157800000001,
"LogP": 3.2722200000000017,
"Molecular Weight": 338.81600000000003,
"QED": 0.8979268663171076
} | C15H15ClN2O3S | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
C[NH+](CCNC(=O)CNC(=O)c1ccoc1)C1CCCCC1 | {
"ESOL (logS)": -6.519082400000001,
"LogP": -0.026999999999999025,
"Molecular Weight": 308.40200000000016,
"QED": 0.6621710861860397
} | C16H26N3O3+ | ['[5*][NH+]([5*])C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*][NH+]([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16'... |
NC(=O)CCSc1nnc(-c2ccccc2)c2ccccc12 | {
"ESOL (logS)": -7.184751800000002,
"LogP": 3.264300000000002,
"Molecular Weight": 309.39400000000006,
"QED": 0.7344517492361732
} | C17H15N3OS | ['[4*]CCC(N)=O', '[11*]S[11*]', '[14*]c1nnc([14*])c2ccccc12', '[16*]c1ccccc1'] | [['[4*]CCC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])c2ccccc12', ['11', '14']], ['[14*]c1nnc([14*])c2ccccc12', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(-c2noc(C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1 | {
"ESOL (logS)": -6.1060136000000025,
"LogP": 3.3367200000000015,
"Molecular Weight": 377.4000000000002,
"QED": 0.6966880244812906
} | C21H19N3O4 | ['[16*]c1ccc(C)cc1', '[14*]c1noc([14*])n1', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)OCCO2', ['10', '16']], ['[14*]c1noc([14*])n1', '[10*]N1CC([15*])CC1=O', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2OCC(=O)NCCCCCNC(=O)CO[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -9.626302399999991,
"LogP": -9.766300000000015,
"Molecular Weight": 826.9470000000002,
"QED": 0.057042402720278954
} | C33H66N10O14 | ['[8*]CN', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1N', '[3*]O[3*]', '[15*][C@H]1[C@H]([15*])[C@@H](N)C[C@@H](N)[C@@H]1O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[15*][C@H]1[C@H]([15*])[C@@H](N)C[C@@H](N)[C@@H]1O', '[3*]O[3*]', '[13*][C@H]1O[C@H]... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1N', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@... |
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