smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCN(CC(=O)NC(C)(C)C)C(=O)Cc1cccc(F)c1F | {
"ESOL (logS)": -6.709047,
"LogP": 2.2704999999999993,
"Molecular Weight": 312.36,
"QED": 0.9065558591264095
} | C16H22F2N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
COC(=O)C(C)CN(C)Cc1cnn(-c2ccc(F)cc2)c1 | {
"ESOL (logS)": -7.262137599999999,
"LogP": 2.2523,
"Molecular Weight": 305.353,
"QED": 0.7680998832585487
} | C16H20FN3O2 | ['[3*]OC', '[1*]C(=O)C(C)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C(C)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccc(F)cc1', ['9', '16']]] |
Cc1ccc(C)c(N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c1 | {
"ESOL (logS)": -5.877562600000003,
"LogP": 4.250140000000004,
"Molecular Weight": 324.5120000000001,
"QED": 0.8022446003877189
} | C22H32N2 | ['[16*]c1cc(C)ccc1C', '[5*]N1CCN([5*])CC1', '[15*]C1C2CC3CC(C2)CC1C3'] | [['[5*]N1CCN([5*])CC1', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[15*]C1C2CC3CC(C2)CC1C3', ['5', '15']]] |
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc(O)c2ccccc2n1 | {
"ESOL (logS)": -11.891351800000002,
"LogP": 0.8782000000000028,
"Molecular Weight": 560.6590000000002,
"QED": 0.09264550865601222
} | C29H36N8O4 | ['[5*]NC', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CCCN=C(N)N)C([6*])=O', '[14*]c1nc(O)c2ccccc2n1'] | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]NC', ['4', '5']], ['[4*][C@@H](CCCN=C(N)N)C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[4*][C@@H](CCCN=C(N)N)C([6*])=O', '... |
CCC(CC)c1nnc(NC(=O)CNC(=O)NC)s1 | {
"ESOL (logS)": -6.346108599999999,
"LogP": 1.3091999999999997,
"Molecular Weight": 285.373,
"QED": 0.7339285389210396
} | C11H19N5O2S | ['[8*]C(CC)CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(CC)CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COCC(=O)NC(C(=O)Nc1ccc(F)c(Cl)c1)C(C)C | {
"ESOL (logS)": -7.302936,
"LogP": 2.2048000000000005,
"Molecular Weight": 316.76000000000005,
"QED": 0.8452331485104028
} | C14H18ClFN2O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']]] |
CC1(C)CCC[C@H]1NC(=O)[C@@H](N)c1ccccc1 | {
"ESOL (logS)": -4.8236137999999995,
"LogP": 2.3813000000000004,
"Molecular Weight": 246.354,
"QED": 0.8600215039234049
} | C15H22N2O | ['[15*][C@@H]1CCCC1(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([8*])N', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([8*])N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCCC1(C)C', ['5', '15']], ['[1*]C(=O)[C@H]([8*])N', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C)c(N(C(=O)c2ccc(=O)n(C)c2)C(C)C)c1 | {
"ESOL (logS)": -5.638117400000001,
"LogP": 3.0573400000000017,
"Molecular Weight": 298.3860000000001,
"QED": 0.8737158871119707
} | C18H22N2O2 | ['[16*]c1cc(C)ccc1C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1', ['6', '16']]] |
CN1CCCN(C(=O)NCCNc2ncccc2C#N)CC1 | {
"ESOL (logS)": -4.6615048,
"LogP": 0.71228,
"Molecular Weight": 302.3820000000001,
"QED": 0.8003990924701601
} | C15H22N6O | ['[5*]N1CCCN(C)CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncccc1C#N'] | [['[1*]C([1*])=O', '[5*]N1CCCN(C)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C#N', ['5', '14']]] |
Cc1cc(C(=O)Nc2nccn(C)c2=O)sc1-c1ccc(F)cc1 | {
"ESOL (logS)": -5.814405200000001,
"LogP": 3.2086200000000016,
"Molecular Weight": 343.38300000000004,
"QED": 0.794141161712124
} | C17H14FN3O2S | ['[14*]c1cc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccn(C)c1=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccn(C)c1=O', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([14*])s1', ['6', '14']], ['[14*]c1cc(C)c([14*])s1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2ccc(C3CCCCC3)cc2)nc2ccccc21 | {
"ESOL (logS)": -11.173567800000006,
"LogP": 5.724700000000005,
"Molecular Weight": 506.6140000000004,
"QED": 0.2923318863613857
} | C29H30N8O | ['[14*]c1nc2ccccc2n1C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnn[nH]1', '[16*]c1ccc([16*])cc1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccccc2n1C', ['5', '14']], ['[5*]N[5*]', '[14*]c1nnn[nH]1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]... |
Cc1ccc(C(C)C)c2c1-c1n[nH]c(C#N)c1CCO2 | {
"ESOL (logS)": -4.061971400000001,
"LogP": 3.315100000000002,
"Molecular Weight": 267.332,
"QED": 0.8617767013260477
} | C16H17N3O | ['[16*]c1ccc(C)c2c1OCCc1c-2n[nH]c1C#N', '[8*]C(C)C'] | [['[8*]C(C)C', '[16*]c1ccc(C)c2c1OCCc1c-2n[nH]c1C#N', ['8', '16']]] |
CCCCCCCCCCCCCCCC1=N[C@H]1C(=O)OC | {
"ESOL (logS)": -16.1031198,
"LogP": 5.463900000000005,
"Molecular Weight": 309.494,
"QED": 0.2972869753652513
} | C19H35NO2 | ['[13*][C@@H]1N=C1CCCCCCCCCCCCCCC', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[13*][C@@H]1N=C1CCCCCCCCCCCCCCC', ['6', '13']]] |
CC(C)c1nc(C(C)NC(=O)COc2ccccc2F)cs1 | {
"ESOL (logS)": -8.255845,
"LogP": 3.661800000000002,
"Molecular Weight": 322.405,
"QED": 0.8827693221453643
} | C16H19FN2O2S | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1csc([14*])n1', ['8', '14']]] |
O=C(CCN1C(=O)CCC1=O)NCC1(c2c(F)cccc2F)CCCC1 | {
"ESOL (logS)": -7.807327400000001,
"LogP": 2.4319000000000006,
"Molecular Weight": 364.39200000000017,
"QED": 0.7886971462405603
} | C19H22F2N2O3 | ['[1*]C(=O)CC[8*]', '[10*]N1C(=O)CCC1=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCC1', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[10*]N1C(=O)CCC1=O', ['8', '10']], ['[4*]C[8*]', '[15*]C1([15*])CCCC1', ['8', '15']], ['[15*]C1([15*])CCCC1', '[16*]c1c(F)cccc1F', ['15', '16']]] |
CCC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)OC | {
"ESOL (logS)": -6.680168600000001,
"LogP": 2.5523000000000007,
"Molecular Weight": 300.35800000000006,
"QED": 0.8616652679996248
} | C17H20N2O3 | ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', '[3*]OC'] | [['[1*]C(=O)C([4*])C(C)CC', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']]] |
O=C(NCCCCN1CCN2c3ccccc3CC[C@H]2C1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -9.406787000000001,
"LogP": 4.486800000000004,
"Molecular Weight": 413.5650000000002,
"QED": 0.6051513457245672
} | C27H31N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCN2c3ccccc3CC[C@H]2C1', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCN2c3ccccc3CC[C@H]2C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']]] |
Nc1ccn(CCOC(=O)c2ccccc2)c(=O)n1 | {
"ESOL (logS)": -4.375418,
"LogP": 0.6825000000000001,
"Molecular Weight": 259.265,
"QED": 0.8158023529648899
} | C13H13N3O3 | ['[9*]n1ccc(N)nc1=O', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1ccc(N)nc1=O', ['8', '9']]] |
Cn1cc(NC(=O)c2cccs2)cc(Br)c1=O | {
"ESOL (logS)": -4.482499200000001,
"LogP": 2.4616000000000007,
"Molecular Weight": 313.17600000000004,
"QED": 0.9257853886376246
} | C11H9BrN2O2S | ['[16*]c1cc(Br)c(=O)n(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Br)c(=O)n(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CC(C)c1noc(CCCC(=O)N2CCC(Cc3cccnc3)CC2)n1 | {
"ESOL (logS)": -9.037074,
"LogP": 3.392000000000002,
"Molecular Weight": 356.47,
"QED": 0.7602147734881292
} | C20H28N4O2 | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[1*]C(=O)CCC[8*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1cc(C)ccn1 | {
"ESOL (logS)": -12.671212800000003,
"LogP": 3.5094200000000013,
"Molecular Weight": 474.5610000000002,
"QED": 0.44300376603287406
} | C27H30N4O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1cc(C)ccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)... |
CCC(CC)NC(=O)[C@H](C)Sc1nnc2n(C)c(=O)c3ccccc3n12 | {
"ESOL (logS)": -7.558546400000001,
"LogP": 2.3666,
"Molecular Weight": 373.4820000000001,
"QED": 0.6710385656362715
} | C18H23N5O2S | ['[4*]C(CC)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', '[14*]c1nnc2n(C)c(=O)c3ccccc3n12'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2n(C)c(=O)c3ccccc3n12', ['11', '14']]] |
O=C(Cn1nnc(-c2ccccc2)n1)Nn1nnc(-c2ccccc2)n1 | {
"ESOL (logS)": -5.514777400000001,
"LogP": 0.7638999999999998,
"Molecular Weight": 347.3420000000001,
"QED": 0.5663819042021234
} | C16H13N9O | ['[8*]CC(=O)Nn1nnc([14*])n1', '[9*]n1nnc([14*])n1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]CC(=O)Nn1nnc([14*])n1', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1', ['14', '16']], ['[8*]CC(=O)Nn1nnc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1occc1CN(C)C(=O)NCCC(=O)N1CCCC1 | {
"ESOL (logS)": -6.192285000000001,
"LogP": 1.7419200000000001,
"Molecular Weight": 293.3670000000001,
"QED": 0.8990239015129564
} | C15H23N3O3 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']]] |
O=C(Nc1ccc2[nH]ccc2c1)C(=O)N1CCO[C@H](c2cccc(F)c2)C1 | {
"ESOL (logS)": -5.060484000000001,
"LogP": 2.845600000000001,
"Molecular Weight": 367.38000000000005,
"QED": 0.6842364204740888
} | C20H18FN3O3 | ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]ccc2c1', '[5*]N1CCO[C@H]([13*])C1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N1CCO[C@H]([13*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ccc2c1', ['5', '16']], ['[5*]N1CCO[C@H]([13*])C1', '[16*]c1cccc(F)c1', ['13', '16']]] |
CC(C)CN1CC2(CCN(C(=O)c3cccn3C)CC2)CC1=O | {
"ESOL (logS)": -5.175638600000001,
"LogP": 2.1358000000000006,
"Molecular Weight": 317.43300000000016,
"QED": 0.8572099117737983
} | C18H27N3O2 | ['[8*]CC(C)C', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', '[1*]C([6*])=O', '[14*]c1cccn1C'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[8*]CC(C)C', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', ['8', '10']]] |
O=C(Nc1ccncc1F)NC1CC1c1ccccc1F | {
"ESOL (logS)": -5.503129000000001,
"LogP": 3.0374000000000017,
"Molecular Weight": 289.285,
"QED": 0.9121783836588944
} | C15H13F2N3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccncc1F', '[5*]N[5*]', '[15*]C1CC1[15*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1F', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1[15*]', ['5', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1F', ['15', '16']]] |
COc1ccc(COc2ccc(Br)cc2-c2cc(CCl)on2)cc1 | {
"ESOL (logS)": -9.971024800000002,
"LogP": 5.430500000000003,
"Molecular Weight": 408.67900000000014,
"QED": 0.5101189153592394
} | C18H15BrClNO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', '[14*]c1cc([14*])on1', '[8*]CCl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[8*]CCl', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc([14*])on1', '[16*]c1ccc(Br)cc1[16*]', ['14', '16']]] |
O=c1c2ccccc2nc2n1-c1ccccc1/C2=N\OCCCN1CCCC1 | {
"ESOL (logS)": -7.326572800000003,
"LogP": 2.9540000000000015,
"Molecular Weight": 374.4440000000003,
"QED": 0.3980567991394329
} | C22H22N4O2 | ['[3*]O/N=C1\\c2ccccc2-n2c1nc1ccccc1c2=O', '[4*]CCC[4*]', '[5*]N1CCCC1'] | [['[3*]O/N=C1\\c2ccccc2-n2c1nc1ccccc1c2=O', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']]] |
O=C(Nc1ccc2c(c1)CCO2)N1CCNCC1COc1cccnc1 | {
"ESOL (logS)": -5.733098,
"LogP": 1.9011999999999998,
"Molecular Weight": 354.41,
"QED": 0.8771107177280054
} | C19H22N4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCO2', '[5*]N1CCNCC1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCNCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCO2', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCNCC1[13*]', ['8', '13']]] |
O=C1NC(=S)S/C1=C\c1ccc(F)c(F)c1F | {
"ESOL (logS)": -3.656112200000001,
"LogP": 2.5927000000000007,
"Molecular Weight": 275.276,
"QED": 0.4850670716228111
} | C10H4F3NOS2 | ['[7*]=C1SC(=S)NC1=O', '[7*]=Cc1ccc(F)c(F)c1F'] | [['[7*]=C1SC(=S)NC1=O', '[7*]=Cc1ccc(F)c(F)c1F', ['7', '7']]] |
O=C1C(c2[nH]c3ccccc3c2C2=c3ccccc3=N/C2=C2\Nc3ccccc3C2=O)=Nc2ccccc21 | {
"ESOL (logS)": -6.946672400000002,
"LogP": 4.837200000000003,
"Molecular Weight": 490.5220000000002,
"QED": 0.3474581070108937
} | C32H18N4O2 | ['[7*]=C1N=c2ccccc2=C1c1c(C2=Nc3ccccc3C2=O)[nH]c2ccccc12', '[7*]=C1Nc2ccccc2C1=O'] | [['[7*]=C1N=c2ccccc2=C1c1c(C2=Nc3ccccc3C2=O)[nH]c2ccccc12', '[7*]=C1Nc2ccccc2C1=O', ['7', '7']]] |
O=C(c1ccccc1F)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21 | {
"ESOL (logS)": -5.7567954000000015,
"LogP": 3.578000000000002,
"Molecular Weight": 405.267,
"QED": 0.8034770612049422
} | C19H18BrFN2O2 | ['[1*]C([6*])=O', '[16*]c1ccccc1F', '[5*]N1CC[C@@H]2[C@H]([13*])Nc3ccc(Br)cc3[C@@H]21', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@H]2[C@H]([13*])Nc3ccc(Br)cc3[C@@H]21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[8*]CO', '[5*]N1CC[C@@H]2[C@H]([13*])Nc3ccc(Br)cc3[C@@H]21', ['8', '13']]] |
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)C(C)C)C(=O)O | {
"ESOL (logS)": -20.89470399999999,
"LogP": -4.378100000000013,
"Molecular Weight": 894.9849999999997,
"QED": 0.03968289656768294
} | C38H62N12O13 | ['[4*][C@@H](CC(C)C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[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*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N... | [['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=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(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['... |
COc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2cccc(N(C)C)c2)CC1 | {
"ESOL (logS)": -11.414738000000002,
"LogP": 2.8127000000000004,
"Molecular Weight": 504.6350000000002,
"QED": 0.38827580664114564
} | C28H36N6O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]... |
CC(C(N)=O)N1CCN(Cc2cc(-c3ccccc3)n[nH]2)CC1 | {
"ESOL (logS)": -5.760014000000001,
"LogP": 1.0680999999999998,
"Molecular Weight": 313.4050000000001,
"QED": 0.8652999746858043
} | C17H23N5O | ['[4*]C(C)C(N)=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1'] | [['[4*]C(C)C(N)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1', ['14', '16']]] |
CCCCCNC(=O)NCC1([NH+](C)C)CCOCC1 | {
"ESOL (logS)": -6.485745600000001,
"LogP": 0.16950000000000198,
"Molecular Weight": 272.413,
"QED": 0.5787685523450916
} | C14H30N3O2+ | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[5*][NH+](C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCOCC1', '[5*][NH+](C)C', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']]] |
CC1(C)CC(NC(=S)Nc2cccc(C#N)c2)c2cc(F)ccc2O1 | {
"ESOL (logS)": -5.894009000000002,
"LogP": 4.2861800000000025,
"Molecular Weight": 355.4380000000001,
"QED": 0.7874033754129107
} | C19H18FN3OS | ['[5*]NC(=S)NC1CC(C)(C)Oc2ccc(F)cc21', '[16*]c1cccc(C#N)c1'] | [['[5*]NC(=S)NC1CC(C)(C)Oc2ccc(F)cc21', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
COc1cccc(C(=O)Nc2ccc(C)c(N)c2)c1OC | {
"ESOL (logS)": -5.9726858,
"LogP": 2.8467200000000004,
"Molecular Weight": 286.331,
"QED": 0.8475730624994514
} | C16H18N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(N)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c(N)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']]] |
CS(=O)(=O)c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1 | {
"ESOL (logS)": -3.883041,
"LogP": 1.5124000000000002,
"Molecular Weight": 302.29499999999996,
"QED": 0.8302440605508177
} | C9H9F3O4S2 | ['[16*]c1cc(S(C)(=O)=O)ccc1S(C)(=O)=O', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cc(S(C)(=O)=O)ccc1S(C)(=O)=O', ['8', '16']]] |
Cc1ccc(N2CC(=O)N(NC(=O)c3sc4nc(C)cc(C)c4c3N)CC2=O)cc1 | {
"ESOL (logS)": -5.6217824000000025,
"LogP": 2.3239600000000005,
"Molecular Weight": 423.4980000000003,
"QED": 0.6720839375793626
} | C21H21N5O3S | ['[16*]c1ccc(C)cc1', '[6*]C(=O)NN1CC(=O)N([10*])CC1=O', '[14*]c1sc2nc(C)cc(C)c2c1N'] | [['[6*]C(=O)NN1CC(=O)N([10*])CC1=O', '[14*]c1sc2nc(C)cc(C)c2c1N', ['6', '14']], ['[6*]C(=O)NN1CC(=O)N([10*])CC1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
FC(F)(F)Cn1cc(NCc2csc(C3CC3)n2)cn1 | {
"ESOL (logS)": -7.154997000000002,
"LogP": 3.3914000000000017,
"Molecular Weight": 302.32500000000005,
"QED": 0.9203275994800816
} | C12H13F3N4S | ['[8*]CC(F)(F)F', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(F)(F)F', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCN(CC)c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1 | {
"ESOL (logS)": -6.718082600000002,
"LogP": 3.429700000000002,
"Molecular Weight": 347.31800000000004,
"QED": 0.625499260450353
} | C13H12F3N3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1nc(=O)c2cc([16*])cc([N+](=O)[O-])c2s1', '[8*]C(F)(F)F'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc(=O)c2cc([16*])cc([N+](=O)[O-])c2s1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nc(=O)c2cc([16*])cc([N+](=O)[O-])c2s1', ['8', '16']]] |
Cn1nnnc1SCCNC(=O)c1cc(Cl)ccc1F | {
"ESOL (logS)": -5.9962792,
"LogP": 1.5247,
"Molecular Weight": 315.76099999999997,
"QED": 0.6688526473050842
} | C11H11ClFN5OS | ['[14*]c1nnnn1C', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1F', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
O=C(Cc1ccsc1)NC1CC(=O)N(CCc2ccccc2)C1 | {
"ESOL (logS)": -7.4700614,
"LogP": 2.2504,
"Molecular Weight": 328.437,
"QED": 0.8840765043092697
} | C18H20N2O2S | ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[8*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCc1c(C(=O)N2C[C@@H](C)CC[C@@H]2C)sc2cccc(F)c12 | {
"ESOL (logS)": -6.743614800000002,
"LogP": 4.4474000000000045,
"Molecular Weight": 335.444,
"QED": 0.8293297825535377
} | C18H22FNO2S | ['[3*]OC', '[4*]C[8*]', '[14*]c1sc2cccc(F)c2c1[16*]', '[1*]C([6*])=O', '[5*]N1C[C@@H](C)CC[C@@H]1C'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H](C)CC[C@@H]1C', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1sc2cccc(F)c2c1[16*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1sc2cccc(F)c2c1[16*]', ['8', '16']]] |
CC(C(=O)NCc1cn2cc(Br)ccc2n1)S(C)(=O)=O | {
"ESOL (logS)": -5.3594876000000005,
"LogP": 1.1460999999999997,
"Molecular Weight": 360.2330000000001,
"QED": 0.8870327349694805
} | C12H14BrN3O3S | ['[1*]C(=O)C(C)S(C)(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cn2cc(Br)ccc2n1'] | [['[1*]C(=O)C(C)S(C)(=O)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cn2cc(Br)ccc2n1', ['8', '14']]] |
CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1-c1ccnn1C | {
"ESOL (logS)": -8.057971000000006,
"LogP": 5.207680000000005,
"Molecular Weight": 491.47300000000024,
"QED": 0.5039099607715092
} | C26H20F3N5O2 | ['[10*]N1C(=O)N(C)C([13*])C2=C1CCC2=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccc(C#N)cc1[16*]', '[14*]c1ccnn1C'] | [['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1C(=O)N(C)C([13*])C2=C1CCC2=O', '[16*]c1cccc([16*])c1', ['10', '16']], ['[10*]N1C(=O)N(C)C([13*])C2=C1CCC2=O', '[16*]c1ccc(C#N)cc1[16*]', ['13', '16']], ['[14*]c1ccnn1C', '[16*]c1ccc(C#N)cc1[16*]', ['14', '16']]] |
CCOC(=O)c1ccccc1OCc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC | {
"ESOL (logS)": -10.933650800000002,
"LogP": 3.6098000000000026,
"Molecular Weight": 433.4640000000001,
"QED": 0.314437354786297
} | C24H23N3O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[6*]C(=O)N/N=C/c1ccc([16*])c([16*])c1', '[16*]c1cccnc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[6*]C(=O)N/N=C/c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)N/N=C/c1ccc([16*]... |
O=C(NCc1cccc2cccnc12)N1CCC2(CC1)OCCO2 | {
"ESOL (logS)": -4.4582598,
"LogP": 2.2833000000000006,
"Molecular Weight": 327.3840000000001,
"QED": 0.9190438366821964
} | C18H21N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2cccnc12', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
Clc1ccc(NCc2nnnn2-c2ccccc2)cc1 | {
"ESOL (logS)": -6.020089600000001,
"LogP": 2.9278000000000013,
"Molecular Weight": 285.738,
"QED": 0.8006500252556856
} | C14H12ClN5 | ['[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
Nc1nnc(N2CCC(Nc3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1 | {
"ESOL (logS)": -7.4118802,
"LogP": 2.2338999999999993,
"Molecular Weight": 416.5360000000001,
"QED": 0.5591536874088624
} | C17H20N8OS2 | ['[14*]c1nnc(N)s1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nnc(N)s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)N1CCN(CC(O)COC(C)(C)C)CC1 | {
"ESOL (logS)": -5.5220006,
"LogP": 0.9364999999999999,
"Molecular Weight": 288.3880000000001,
"QED": 0.8154494080768452
} | C14H28N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[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']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
Cc1ccc2c(c1)C=C(C(=O)Cl)C(=O)C2 | {
"ESOL (logS)": -3.2455435999999995,
"LogP": 2.2690200000000003,
"Molecular Weight": 220.65499999999997,
"QED": 0.5375622231447883
} | C12H9ClO2 | ['Cc1ccc2c(c1)C=C(C(=O)Cl)C(=O)C2'] | [] |
COc1ccc(Cn2cc(-c3ccnc(N)c3)cn2)cc1 | {
"ESOL (logS)": -5.7700982000000005,
"LogP": 2.584200000000001,
"Molecular Weight": 280.331,
"QED": 0.7973767045269456
} | C16H16N4O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccnc(N)c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccnc(N)c1', ['16', '16']]] |
Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -15.364496500000001,
"LogP": 2.770410000000002,
"Molecular Weight": 689.8610000000001,
"QED": 0.0783616055887311
} | C40H47N7O4 | ['[16*]c1c(C)cc(O)cc1C', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]NC(=N)N', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[5... |
COC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1 | {
"ESOL (logS)": -6.291325000000001,
"LogP": 3.011800000000002,
"Molecular Weight": 310.30500000000006,
"QED": 0.693036593156694
} | C18H14O5 | ['[3*]OC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(=O)c([16*])coc2c1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(=O)c([16*])coc2c1', ['3', '16']], ['[16*]c1ccc2c(=O)c([16*])coc2c1', '[16*]c1ccccc1', ['16', '16']]] |
CC(=O)Nc1ccc(C2(O)COc3ccccc3O2)cc1 | {
"ESOL (logS)": -4.1175988,
"LogP": 2.2615,
"Molecular Weight": 285.299,
"QED": 0.8878378644458269
} | C16H15NO4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[13*]C1(O)COc2ccccc2O1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[13*]C1(O)COc2ccccc2O1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
Clc1cccc2nc(C3CC3)n(Cc3ccco3)c12 | {
"ESOL (logS)": -6.204249000000001,
"LogP": 4.208400000000002,
"Molecular Weight": 272.735,
"QED": 0.7150828670714683
} | C15H13ClN2O | ['[9*]n1c([14*])nc2cccc(Cl)c21', '[15*]C1CC1', '[8*]C[8*]', '[14*]c1ccco1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2cccc(Cl)c21', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1c([14*])nc2cccc(Cl)c21', '[15*]C1CC1', ['14', '15']]] |
Cc1cc(C)c(NC(=O)CCNC(=O)OCC(F)(F)F)c(C)n1 | {
"ESOL (logS)": -6.863616800000001,
"LogP": 2.623960000000001,
"Molecular Weight": 333.31,
"QED": 0.8679273735830677
} | C14H18F3N3O3 | ['[16*]c1c(C)cc(C)nc1C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)nc1C', ['5', '16']]] |
CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3c4ccc(Cl)cc4CNS3(=O)=O)CC2)C1 | {
"ESOL (logS)": -10.6545376,
"LogP": 2.9636000000000013,
"Molecular Weight": 714.108,
"QED": 0.38571197767776844
} | C28H34BrClN6O5S2 | ['[12*]S(C)(=O)=O', '[5*]N1CCc2c(c([14*])nn2[9*])C1', '[16*]c1ccc(Br)cc1', '[4*]CC(O)C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N1c2ccc(Cl)cc2CNS1(=O)=O'] | [['[4*]CC(O)C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCc2c(c([14*])nn2[9*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1c2ccc(Cl)cc2CNS1(=O)=O', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC(O)C[8*]', '[5*]N1CCc2c(c([14*])nn2[9*])C1', ['8', '9']], ['[5*]N1CCc2c(c([14*])nn2[9*])C1', '[16*]c1ccc(Br)cc1', ['14... |
C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]13C[C@@H]1CN(C(=O)OC(C)(C)C)C3)CC2 | {
"ESOL (logS)": -5.7315840000000025,
"LogP": 2.1127999999999996,
"Molecular Weight": 494.6000000000005,
"QED": 0.6785394132700034
} | C25H34N8O3 | ['[5*]N1CCOC[C@@H]1C', '[5*]N1CCc2c([14*])nc([14*])nc21', '[16*]c1cnc(N)nc1', '[5*]N1C[C@H]2C[C@@]2([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*]N1C[C@H]2C[C@@]2([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CCOC[C@@H]1C', '[5*]N1CCc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N1CCc2c([14*])nc([14*])nc21', '[5*]N1C[C@H]2C[C@@]2([15*])C1', ['5', '15']], ['[5*]N1CCc2c... |
Cc1ccnc(NC(=O)c2cncc(C(=O)Nc3cc(C)ccn3)c2)c1 | {
"ESOL (logS)": -6.377358800000001,
"LogP": 2.9930400000000015,
"Molecular Weight": 347.3780000000001,
"QED": 0.7560753245955902
} | C19H17N5O2 | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(C)ccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']]] |
Cc1n[nH]c(SCCCOc2cccc(Cl)c2)n1 | {
"ESOL (logS)": -7.8059244,
"LogP": 3.327720000000002,
"Molecular Weight": 283.784,
"QED": 0.6525386239190921
} | C12H14ClN3OS | ['[14*]c1nc(C)n[nH]1', '[11*]S[11*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)n[nH]1', ['11', '14']]] |
C[C@]12CC[C@H](O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C(=O)O)CC[C@]12O | {
"ESOL (logS)": -5.541559000000001,
"LogP": 3.761900000000003,
"Molecular Weight": 362.5100000000001,
"QED": 0.6537049127644673
} | C22H34O4 | ['[7*]=C[C@H]1CC[C@]2(O)[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', '[7*]=CC(=O)O'] | [['[7*]=C[C@H]1CC[C@]2(O)[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', '[7*]=CC(=O)O', ['7', '7']]] |
Cc1ncccc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C | {
"ESOL (logS)": -5.593211400000003,
"LogP": 3.690520000000003,
"Molecular Weight": 367.4490000000001,
"QED": 0.8786491060121259
} | C21H25N3O3 | ['[16*]c1cccnc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@@H]1[13*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccccc2C[C@@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccnc1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@@H]1[13*]', ['6', '13']]] |
COc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3C[C@H](Oc4ccc(-c5ccc(Cl)cc5)cc4)CN3C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1 | {
"ESOL (logS)": -19.371996200000005,
"LogP": 8.233600000000008,
"Molecular Weight": 889.811,
"QED": 0.0862738663107151
} | C44H42Cl2N4O10S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['3', '15']], ... |
CCC1Oc2c(N)c(Cl)cc(Cl)c2N(C)C1=O | {
"ESOL (logS)": -3.728759000000001,
"LogP": 2.7094000000000005,
"Molecular Weight": 275.13500000000005,
"QED": 0.801568063811824
} | C11H12Cl2N2O2 | ['[8*]CC', '[13*]C1Oc2c(N)c(Cl)cc(Cl)c2N(C)C1=O'] | [['[8*]CC', '[13*]C1Oc2c(N)c(Cl)cc(Cl)c2N(C)C1=O', ['8', '13']]] |
O=C(NCC1CC(=O)N(CCc2ccccc2)C1)c1ccc[nH]1 | {
"ESOL (logS)": -7.103077999999998,
"LogP": 1.8356999999999992,
"Molecular Weight": 311.385,
"QED": 0.854680546842091
} | C18H21N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1CC([15*])CC1=O', '[8*]CC[8*]', '[16*]c1ccccc1', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[8*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CCNc2nc(-c3ccncc3)cs2)cc1OC | {
"ESOL (logS)": -9.117350200000002,
"LogP": 3.8769000000000027,
"Molecular Weight": 341.4360000000001,
"QED": 0.7066934273280403
} | C18H19N3O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccncc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
O=C(Nc1ccc(/C=C\c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1 | {
"ESOL (logS)": -14.723742800000007,
"LogP": 6.201400000000007,
"Molecular Weight": 640.7840000000002,
"QED": 0.20178625286252375
} | C40H40N4O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])... |
O=C(CCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)NCCc1c[nH]c2ccccc12 | {
"ESOL (logS)": -14.021275600000005,
"LogP": 6.579500000000005,
"Molecular Weight": 489.0630000000004,
"QED": 0.22070559295469364
} | C29H33ClN4O | ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3cc(Cl)ccc13)CCCC2', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3cc(Cl)ccc13)CCCC2', ['5', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
COCCC(C)NC(=O)c1ccccc1-n1ccnn1 | {
"ESOL (logS)": -6.480731799999999,
"LogP": 1.4221,
"Molecular Weight": 274.324,
"QED": 0.8646795777546019
} | C14H18N4O2 | ['[3*]OC', '[4*]CCC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC([4*])C', ['3', '4']], ['[4*]CCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[9*]n1ccnn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
NC(=O)c1sc(N)nc1-c1ccccc1 | {
"ESOL (logS)": -3.2229238000000002,
"LogP": 1.4912000000000003,
"Molecular Weight": 219.269,
"QED": 0.8023673262153445
} | C10H9N3OS | ['[6*]C(N)=O', '[14*]c1nc(N)sc1[14*]', '[16*]c1ccccc1'] | [['[6*]C(N)=O', '[14*]c1nc(N)sc1[14*]', ['6', '14']], ['[14*]c1nc(N)sc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
COc1cccc2c1CCCC(=O)N2CCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1 | {
"ESOL (logS)": -11.128677800000002,
"LogP": 5.073200000000005,
"Molecular Weight": 533.639,
"QED": 0.4632842453756113
} | C28H38F3N5O2 | ['[3*]OC', '[4*]CCCCN1C(=O)CCCc2c([16*])cccc21', '[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])nc([14*])n1', '[8*]C(F)(F)F', '[8*]C(C)(C)C'] | [['[3*]OC', '[4*]CCCCN1C(=O)CCCc2c([16*])cccc21', ['3', '16']], ['[4*]CCCCN1C(=O)CCCc2c([16*])cccc21', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])nc([14*])n1', ['8'... |
C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3)[C@@H]2CC1 | {
"ESOL (logS)": -4.874773000000001,
"LogP": 2.9178000000000015,
"Molecular Weight": 319.4450000000001,
"QED": 0.44576745894204667
} | C19H29NO3 | ['[15*][C@@H]1C(=O)O[C@H]2[C@H]1CC/C(C)=C\\CC[C@@]1(C)O[C@H]21', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]C[8*]', '[15*][C@@H]1C(=O)O[C@H]2[C@H]1CC/C(C)=C\\CC[C@@]1(C)O[C@H]21', ['8', '15']]] |
Cc1cc(C)cc(-n2c(C)cc(C=C(C#N)C#N)c2C)c1 | {
"ESOL (logS)": -5.438371200000002,
"LogP": 4.1415400000000036,
"Molecular Weight": 275.355,
"QED": 0.7732579526609609
} | C18H17N3 | ['[16*]c1cc(C)cc(C)c1', '[7*]=Cc1cc(C)n([9*])c1C', '[7*]=C(C#N)C#N'] | [['[7*]=Cc1cc(C)n([9*])c1C', '[7*]=C(C#N)C#N', ['7', '7']], ['[7*]=Cc1cc(C)n([9*])c1C', '[16*]c1cc(C)cc(C)c1', ['9', '16']]] |
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C#N | {
"ESOL (logS)": -3.8683648000000015,
"LogP": 3.7087800000000026,
"Molecular Weight": 315.45700000000005,
"QED": 0.7410220440155004
} | C20H29NO2 | ['C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C#N)[C@@]3(C)CC(=O)[C@@H]12'] | [] |
O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCOCC2)c1 | {
"ESOL (logS)": -6.7003632,
"LogP": 1.1104999999999998,
"Molecular Weight": 341.4110000000002,
"QED": 0.8549383425598578
} | C19H23N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[9*]n1cc([16*])ccc1=O', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])ccc1=O', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(/C=N\n2cnc3c([nH]c4ccccc43)c2=O)cc1CO | {
"ESOL (logS)": -5.856211400000001,
"LogP": 2.260900000000001,
"Molecular Weight": 348.3620000000002,
"QED": 0.5534119033808981
} | C19H16N4O3 | ['[3*]OC', '[16*]c1ccc(/C=N\\n2cnc3c([nH]c4ccccc43)c2=O)cc1[16*]', '[8*]CO'] | [['[3*]OC', '[16*]c1ccc(/C=N\\n2cnc3c([nH]c4ccccc43)c2=O)cc1[16*]', ['3', '16']], ['[8*]CO', '[16*]c1ccc(/C=N\\n2cnc3c([nH]c4ccccc43)c2=O)cc1[16*]', ['8', '16']]] |
Cc1ccc(C(=O)Nc2ccccc2C#N)cc1NC(=O)c1ccco1 | {
"ESOL (logS)": -7.042728600000002,
"LogP": 3.9643000000000024,
"Molecular Weight": 345.3580000000001,
"QED": 0.7478679771588939
} | C20H15N3O3 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
Cc1c(CCOc2ccc(C(=O)O)cc2)c2cc(-c3ccccc3)ccc2n1C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -14.971181400000003,
"LogP": 8.574120000000004,
"Molecular Weight": 537.6590000000002,
"QED": 0.2009575286104266
} | C37H31NO3 | ['[9*]n1c(C)c([16*])c2cc([16*])ccc21', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[16*]c1ccccc1', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C([8*])[8*]', '[9*]n1c(C)c([16*])c2cc([16*])ccc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c(C)c([16*])c2cc([16*])ccc21', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1'... |
CC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.895531800000004,
"LogP": 6.151800000000005,
"Molecular Weight": 431.9190000000001,
"QED": 0.49253373516001653
} | C26H22ClNO3 | ['[7*]=C(c1ccc(Cl)cc1)C(C)C', '[7*]=C1C(=O)N(C[8*])c2ccccc21', '[16*]c1cccc([16*])c1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[7*]=C(c1ccc(Cl)cc1)C(C)C', '[7*]=C1C(=O)N(C[8*])c2ccccc21', ['7', '7']], ['[7*]=C1C(=O)N(C[8*])c2ccccc21', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(O)CNC(=O)c1cccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1 | {
"ESOL (logS)": -6.371581600000001,
"LogP": -0.6533000000000002,
"Molecular Weight": 433.4130000000001,
"QED": 0.33251182270730384
} | C21H23NO9 | ['[4*]CC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CO', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[... |
CC(C)NC(=O)C1CCN(c2ccc3nncn3n2)CC1 | {
"ESOL (logS)": -3.93094,
"LogP": 0.8652999999999997,
"Molecular Weight": 288.3550000000001,
"QED": 0.9065543364180036
} | C14H20N6O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ccc2nncn2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc2nncn2n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=C(CCCn1cccc1)NC1CC1c1ccccc1 | {
"ESOL (logS)": -7.598410000000001,
"LogP": 2.9406000000000017,
"Molecular Weight": 268.36,
"QED": 0.858410219628477
} | C17H20N2O | ['[1*]C(=O)CCC[8*]', '[9*]n1cccc1', '[5*]N[5*]', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1[15*]', ['5', '15']], ['[1*]C(=O)CCC[8*]', '[9*]n1cccc1', ['8', '9']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
C=CCN1[C@@H](C)Cn2c(=S)[nH]c3cccc(c32)[C@H]1C | {
"ESOL (logS)": -5.050604700000002,
"LogP": 3.6499900000000025,
"Molecular Weight": 273.40500000000003,
"QED": 0.6668298686055978
} | C15H19N3S | ['[4*]CC=C', '[5*]N1[C@H](C)c2cccc3[nH]c(=S)n(c23)C[C@@H]1C'] | [['[4*]CC=C', '[5*]N1[C@H](C)c2cccc3[nH]c(=S)n(c23)C[C@@H]1C', ['4', '5']]] |
CCn1nc(C(=O)N2CCc3ccccc3C2)c2ccccc2c1=O | {
"ESOL (logS)": -4.770411200000002,
"LogP": 2.6149000000000004,
"Molecular Weight": 333.3910000000001,
"QED": 0.7242799733892801
} | C20H19N3O2 | ['[8*]CC', '[9*]n1nc([14*])c2ccccc2c1=O', '[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[8*]CC', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']]] |
COc1cc(-n2c(-c3cccc4cc[nH]c34)cccc2=O)cc(OC)c1OC | {
"ESOL (logS)": -8.005062400000003,
"LogP": 4.011600000000002,
"Molecular Weight": 376.4120000000002,
"QED": 0.5715169332018838
} | C22H20N2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[9*]n1c([14*])cccc1=O', '[16*]c1cccc2cc[nH]c12', '[3*]OC', '[3*]OC'] | [['[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*]n1c([14*])cccc1=O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['9', '16']], ['[9*]n1c([14*])cccc1=O', '[16*]c1cccc2cc[nH]c12', [... |
O=C1N(c2cccnc2)CCN1c1ccc2scnc2c1 | {
"ESOL (logS)": -4.870278000000001,
"LogP": 3.137900000000001,
"Molecular Weight": 296.35499999999996,
"QED": 0.7297005185695762
} | C15H12N4OS | ['[10*]N1CCN([10*])C1=O', '[16*]c1cccnc1', '[16*]c1ccc2scnc2c1'] | [['[10*]N1CCN([10*])C1=O', '[16*]c1cccnc1', ['10', '16']], ['[10*]N1CCN([10*])C1=O', '[16*]c1ccc2scnc2c1', ['10', '16']]] |
CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | {
"ESOL (logS)": -17.147539799999997,
"LogP": -0.6493000000000053,
"Molecular Weight": 1439.7740000000006,
"QED": 0.08408993238976152
} | C64H90N14O16S4 | ['[8*]CCCC', '[13*][C@@H]1CSSC[C@@H]2NC(=O)[C@@H]([15*])CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC2=O)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]CO', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]CCC', '[8*]C[8*]', '[16*]c1c[n... | [['[1*]C(=O)CN', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1CSSC[C@@H]2NC(=O)[C@@H]([15*])CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC2=O)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['5', '15']], ['[6*]C(=O)O', '[13*][C@@H]1CSSC[C... |
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(-c2cnco2)cc1 | {
"ESOL (logS)": -7.416331200000002,
"LogP": 4.557320000000003,
"Molecular Weight": 345.35800000000006,
"QED": 0.5863377577309491
} | C20H15N3O3 | ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1cnco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cnco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(C1CCCCC1)N1CCN(CC(O)c2cccc(F)c2)CC1 | {
"ESOL (logS)": -6.237165000000001,
"LogP": 2.5836000000000006,
"Molecular Weight": 334.4350000000001,
"QED": 0.9203376304372992
} | C19H27FN2O2 | ['[1*]C([6*])=O', '[15*]C1CCCCC1', '[5*]N1CCN([5*])CC1', '[4*]CC([8*])O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]CC([8*])O', '[16*]c1cccc(F)c1', ['8', '16']]] |
C=CCc1cc(O)c(O)c(-c2cc(CC=C)cc(O)c2O)c1 | {
"ESOL (logS)": -7.150485600000001,
"LogP": 3.6330000000000027,
"Molecular Weight": 298.33799999999997,
"QED": 0.5016959498976412
} | C18H18O4 | ['[8*]CC=C', '[16*]c1cc([16*])c(O)c(O)c1', '[16*]c1cc([16*])c(O)c(O)c1', '[8*]CC=C'] | [['[8*]CC=C', '[16*]c1cc([16*])c(O)c(O)c1', ['8', '16']], ['[8*]CC=C', '[16*]c1cc([16*])c(O)c(O)c1', ['8', '16']], ['[16*]c1cc([16*])c(O)c(O)c1', '[16*]c1cc([16*])c(O)c(O)c1', ['16', '16']]] |
O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1Cc2[nH]c3ccccc3c2CN1C(=O)OCc1cnc2ccccc2c1 | {
"ESOL (logS)": -9.266681800000004,
"LogP": 4.393100000000003,
"Molecular Weight": 562.4240000000003,
"QED": 0.37522954373515766
} | C27H24BrN5O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1CC(Br)=NO1', '[5*]N1Cc2c([nH]c3ccccc23)C[C@H]1[13*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cnc2ccccc2c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2c([nH]c3ccccc23)C[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1Cc2c([nH]c3ccccc23)C[C@H]1[13*]', ['6', '13']], ['[4*]... |
CCc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3CC2)o1 | {
"ESOL (logS)": -6.531381200000002,
"LogP": 3.100200000000002,
"Molecular Weight": 329.3960000000001,
"QED": 0.8647758342484666
} | C19H23NO4 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N1CCc2cc([16*])c([16*])cc2CC1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])c([16*])cc2CC1', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2CC1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2CC1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']]] |
Nc1ncc(S(=O)(=O)NCc2nccs2)cn1 | {
"ESOL (logS)": -3.8843214,
"LogP": -0.006199999999999983,
"Molecular Weight": 271.327,
"QED": 0.8089759721490055
} | C8H9N5O2S2 | ['[12*]S(=O)(=O)c1cnc(N)nc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnc(N)nc1', ['5', '12']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
Cc1cc(NC(=O)CC(=O)O)c(C)c(C)c1Oc1ccc(O)c(C(C)C)c1 | {
"ESOL (logS)": -9.0480914,
"LogP": 4.646360000000003,
"Molecular Weight": 371.4330000000001,
"QED": 0.6426433818082858
} | C21H25NO5 | ['[16*]c1cc(C)c([16*])c(C)c1C', '[5*]N[5*]', '[1*]C(=O)CC(=O)O', '[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', '[8*]C(C)C'] | [['[1*]C(=O)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc(C)c([16*])c(C)c1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(C)c([16*])c(C)c1C', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
CCN(CC)C(=O)Cn1c(=O)n(CC)c(=O)c2ccccc21 | {
"ESOL (logS)": -5.7532894,
"LogP": 1.0515,
"Molecular Weight": 303.36199999999997,
"QED": 0.829167869104333
} | C16H21N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', '[8*]CC'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', ['8', '9']], ['[8*]CC', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', ['8', '9']]] |
CCc1nc(COc2cccc(C(=O)NC3CC3)c2)no1 | {
"ESOL (logS)": -6.9903938,
"LogP": 2.1032,
"Molecular Weight": 287.319,
"QED": 0.8800360669106764
} | C15H17N3O3 | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ... |
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