smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1Cc1ccccc1.[Cl-] | {
"ESOL (logS)": -5.789170000000001,
"LogP": 0.40610000000000035,
"Molecular Weight": 494.08500000000015,
"QED": 0.3855485089199695
} | C26H24ClN3OS2 | ['[8*]CC', '[8*]C[n+]1ccccc1/C=c1\\s/c(=C2/Sc3ccccc3N2C)c(=O)n1[9*]', '[16*]c1ccccc1', '[Cl-]'] | [['[8*]CC', '[8*]C[n+]1ccccc1/C=c1\\s/c(=C2/Sc3ccccc3N2C)c(=O)n1[9*]', ['8', '9']], ['[8*]C[n+]1ccccc1/C=c1\\s/c(=C2/Sc3ccccc3N2C)c(=O)n1[9*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)[C@H](Cn1ccc2ccccc21)NC(=O)[C@H](CC(=O)O)N1CC[C@H](NC(=O)Cc2ccc(C(=N)N)cc2)C1=O.O=C(O)C(F)(F)F | {
"ESOL (logS)": -12.654247500000004,
"LogP": 1.0195700000000052,
"Molecular Weight": 690.6320000000004,
"QED": 0.08969078317620899
} | C31H33F3N6O9 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C[8*]', '[9*]n1ccc2ccccc21', '[5*]N[5*]', '[1*]C(=O)[C@@H]([8*])CC(=O)O', '[10*]N1CC[C@H]([15*])C1=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(C(=N)N)cc1', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([8*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CC[C@H]([15*])C1=O', ['5', '15']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[9*]n1ccc2ccccc... |
COc1ccc(-c2cc(N)c(C)s2)c(OC)c1OC | {
"ESOL (logS)": -6.234895800000001,
"LogP": 3.331520000000002,
"Molecular Weight": 279.361,
"QED": 0.9323392575374202
} | C14H17NO3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[14*]c1cc(N)c(C)s1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[14*]c1cc(N)c(C)s1', '[16*]c1ccc([16*])c([16*])c1[16*]', ['14', '16']]] |
O=C(NCCc1ccccc1)c1nnc(Cc2ccc(F)cc2)o1 | {
"ESOL (logS)": -7.7134866,
"LogP": 2.772000000000001,
"Molecular Weight": 325.343,
"QED": 0.7565416309131836
} | C18H16FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nnc([14*])o1', ['6', '14']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Nc1ccc(C2NCCc3ccc4c(c32)OCCO4)cc1 | {
"ESOL (logS)": -3.367839600000001,
"LogP": 2.2751,
"Molecular Weight": 282.343,
"QED": 0.7878924559544714
} | C17H18N2O2 | ['Nc1ccc(C2NCCc3ccc4c(c32)OCCO4)cc1'] | [] |
CCN(CC)c1ccc(C(=O)NCC(C)(C)c2ccncc2)cc1 | {
"ESOL (logS)": -9.064129200000002,
"LogP": 3.6354000000000024,
"Molecular Weight": 325.45599999999996,
"QED": 0.8452152948340572
} | C20H27N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC([8*])(C)C', '[16*]c... |
CCN1C(=O)CCc2cc(NC(=O)Oc3ccccc3)ccc21 | {
"ESOL (logS)": -5.986046600000002,
"LogP": 3.5966000000000022,
"Molecular Weight": 310.353,
"QED": 0.9420879055890091
} | C18H18N2O3 | ['[16*]c1ccc2c(c1)CCC(=O)N2CC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2CC', ['5', '16']]] |
c1cnc(C2NCCc3ccc4ccccc4c32)nc1 | {
"ESOL (logS)": -3.7411206000000012,
"LogP": 2.8649000000000013,
"Molecular Weight": 261.32800000000003,
"QED": 0.731656139373452
} | C17H15N3 | ['c1cnc(C2NCCc3ccc4ccccc4c32)nc1'] | [] |
Cc1cc(C(=O)N2CCn3cc(CN4CCCC4)nc3C2)no1 | {
"ESOL (logS)": -4.521069,
"LogP": 1.43132,
"Molecular Weight": 315.377,
"QED": 0.8570005224208544
} | C16H21N5O2 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N1CCn2cc([14*])nc2C1', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCn2cc([14*])nc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCn2cc([14*])nc2C1', ['8', '14']]] |
Cc1ccc(NC(=O)C2(C#N)CCCC2)cc1S(C)(=O)=O | {
"ESOL (logS)": -5.1548294,
"LogP": 2.4210000000000003,
"Molecular Weight": 306.387,
"QED": 0.928680268583362
} | C15H18N2O3S | ['[16*]c1ccc(C)c(S(C)(=O)=O)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1(C#N)CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1(C#N)CCCC1', ['6', '15']]] |
CN(C)c1cccc(-c2cc(=O)c3cc(N)ccc3o2)c1 | {
"ESOL (logS)": -4.6861934000000005,
"LogP": 3.108200000000001,
"Molecular Weight": 280.327,
"QED": 0.7326985802330792
} | C17H16N2O2 | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[14*]c1cc(=O)c2cc(N)ccc2o1'] | [['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1cc(=O)c2cc(N)ccc2o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCOC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(OC)cc2Cl)CC1 | {
"ESOL (logS)": -6.485960000000001,
"LogP": 2.4648000000000003,
"Molecular Weight": 397.2800000000002,
"QED": 0.7804048631809241
} | C14H18Cl2N2O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc(Cl)c([16*])cc1Cl', '[3*]OC'] | [['[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*]OC', '[12*]S(=O)(=O)c1cc(Cl)c([16*])cc1Cl', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc(Cl)c([16*])cc1Cl', ['5', '12']]] |
Cc1cc(C)n(-c2ccc(COC(=O)C3COc4ccccc43)cc2)n1 | {
"ESOL (logS)": -6.966472600000002,
"LogP": 3.708540000000003,
"Molecular Weight": 348.402,
"QED": 0.6746530694740033
} | C21H20N2O3 | ['[9*]n1nc(C)cc1C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C1COc2ccccc21'] | [['[1*]C(=O)C1COc2ccccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nc(C)cc1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cc(C)cc(CC(C)NS(=O)(=O)N2CCOCC2)c1 | {
"ESOL (logS)": -6.095752200000001,
"LogP": 1.4010399999999998,
"Molecular Weight": 312.43500000000006,
"QED": 0.8939500535422572
} | C15H24N2O3S | ['[16*]c1cc(C)cc(C)c1', '[4*]C(C)C[8*]', '[5*]NS(=O)(=O)N1CCOCC1'] | [['[4*]C(C)C[8*]', '[5*]NS(=O)(=O)N1CCOCC1', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1cc(C)cc(C)c1', ['8', '16']]] |
CC(C(=O)NC1(c2ccc(F)cc2F)CCOCC1)C1CC1 | {
"ESOL (logS)": -6.493671200000001,
"LogP": 3.1328000000000022,
"Molecular Weight": 309.35600000000005,
"QED": 0.9277519231123008
} | C17H21F2NO2 | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[15*]C1([15*])CCOCC1', '[16*]c1ccc(F)cc1F', '[15*]C1CC1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCOCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[15*]C1CC1', ['8', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccc(F)cc1F', ['15', '16']]] |
CCCCC[C@H](O)/C=C/[C@@H]1CCC(=O)N1CCCCCCC(=O)O | {
"ESOL (logS)": -13.4459882,
"LogP": 3.509900000000002,
"Molecular Weight": 339.47600000000006,
"QED": 0.3974923973366821
} | C19H33NO4 | ['[7*]=C[C@@H](O)CCCCC', '[7*]=C[C@@H]1CCC(=O)N1[10*]', '[8*]CCCCCCC(=O)O'] | [['[7*]=C[C@@H](O)CCCCC', '[7*]=C[C@@H]1CCC(=O)N1[10*]', ['7', '7']], ['[8*]CCCCCCC(=O)O', '[7*]=C[C@@H]1CCC(=O)N1[10*]', ['8', '10']]] |
CCCNC(=O)NCc1cccc(C(=O)NC2CC2)c1 | {
"ESOL (logS)": -6.7836224,
"LogP": 1.7879999999999998,
"Molecular Weight": 275.35200000000003,
"QED": 0.7404605652523547
} | C15H21N3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]... |
C[C@@H](N[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1)c1cccc2ccccc12.Cl.Cl | {
"ESOL (logS)": -10.313114200000005,
"LogP": 6.511500000000005,
"Molecular Weight": 473.36600000000016,
"QED": 0.45731799550663144
} | C23H25Cl2F3N2O | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[5*]N1CC[C@@H]([15*])C1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[16*]c1cccc2ccccc12', 'Cl', 'Cl'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC[C@@H]([15*])C1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']], ['[4*][C@@H]([8*])C', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CCc1ccccc1NC(=O)c1cc(=O)oc2cc(OC)ccc12 | {
"ESOL (logS)": -6.753026600000001,
"LogP": 3.6163000000000025,
"Molecular Weight": 323.348,
"QED": 0.7446780119873695
} | C19H17NO4 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['6', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(Nc1ccccc1Cl)c1ccccc1/N=N\c1c[nH]c2ccccc12 | {
"ESOL (logS)": -8.882022200000002,
"LogP": 6.4890000000000025,
"Molecular Weight": 374.8310000000001,
"QED": 0.3936352818882119
} | C21H15ClN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[16*]c1ccccc1/N=N\\c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1/N=N\\c1c[nH]c2ccccc12', ['6', '16']]] |
CNc1nc(C)c(C(=O)N2CCC(C(=O)N3CCCC3)CC2)s1 | {
"ESOL (logS)": -4.9897848,
"LogP": 1.9678199999999995,
"Molecular Weight": 336.46100000000007,
"QED": 0.9163760239702425
} | C16H24N4O2S | ['[5*]NC', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]NC', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
OCCNc1nc2ccccc2n1Cc1ccc(F)c2cccnc12 | {
"ESOL (logS)": -7.164437000000001,
"LogP": 3.176100000000001,
"Molecular Weight": 336.37000000000006,
"QED": 0.5875134875365652
} | C19H17FN4O | ['[4*]CCO', '[5*]N[5*]', '[9*]n1c([14*])nc2ccccc21', '[8*]C[8*]', '[16*]c1ccc(F)c2cccnc12'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2ccccc21', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)c2cccnc12', ['8', '16']]] |
COc1ccccc1C(=O)NC(=O)Nc1cccc(Cl)c1 | {
"ESOL (logS)": -5.7049596000000005,
"LogP": 3.310500000000001,
"Molecular Weight": 304.73300000000006,
"QED": 0.9138634478894616
} | C15H13ClN2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC(C)(C)OC(=O)N1CCNc2cc(F)ccc2C1 | {
"ESOL (logS)": -3.1097882000000014,
"LogP": 2.9883000000000015,
"Molecular Weight": 266.31600000000003,
"QED": 0.7845613444234668
} | C14H19FN2O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCNc2cc(F)ccc2C1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCNc2cc(F)ccc2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']]] |
Cc1cccc(C(O)c2cc(Cl)cc3c2NC(=O)C3C)c1 | {
"ESOL (logS)": -5.311996200000001,
"LogP": 3.785720000000002,
"Molecular Weight": 301.773,
"QED": 0.8864870432368946
} | C17H16ClNO2 | ['[16*]c1cccc(C)c1', '[8*]C([8*])O', '[16*]c1cc(Cl)cc2c1NC(=O)C2C'] | [['[8*]C([8*])O', '[16*]c1cccc(C)c1', ['8', '16']], ['[8*]C([8*])O', '[16*]c1cc(Cl)cc2c1NC(=O)C2C', ['8', '16']]] |
COc1ccccc1CN1CC(OC)CN(C(=O)OCC(C)C)CC1=O | {
"ESOL (logS)": -7.5621504,
"LogP": 2.1470000000000002,
"Molecular Weight": 364.4420000000001,
"QED": 0.7736306515309981
} | C19H28N2O5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[5*]N1CC(=O)N([10*])CC([15*])C1', '[3*]OC', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC(=O)N([10*])CC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]OC', '[5*]N1CC(=O)N([10*])CC([15*])C1', ['3', '15']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C[8*]', '[5*]N1CC(=O)N([10*])CC([15*])C1', ['8', '10']]... |
COC(=O)/C=C1\C[C@H](O)C[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 | {
"ESOL (logS)": -7.252387400000002,
"LogP": 2.691700000000001,
"Molecular Weight": 410.4220000000001,
"QED": 0.4595956298222903
} | C23H22O7 | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=C1C[C@H](O)C[C@@H]([15*])[C@@H]1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[7*]=C1C[C@H](O)C[C@@H]([15*])[C@@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[7*]=C1C[C@H](O)C[C@@H]([15*])[C@@H]1[15*]', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6',... |
Cc1cc(NC(=O)NC(C)CN2CCN(c3ccccc3)CC2)on1 | {
"ESOL (logS)": -6.665860800000001,
"LogP": 2.31522,
"Molecular Weight": 343.4310000000001,
"QED": 0.871481785576604
} | C18H25N5O2 | ['[14*]c1cc(C)no1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)no1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
COC(=O)/C=C/C1C2CC[C@H](C[C@@H]1c1ccccc1)N2C | {
"ESOL (logS)": -5.5101224,
"LogP": 2.9821000000000017,
"Molecular Weight": 285.387,
"QED": 0.6314333920081463
} | C18H23NO2 | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=CC1C2CC[C@H](C[C@@H]1[15*])N2C', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[7*]=CC1C2CC[C@H](C[C@@H]1[15*])N2C', ['7', '7']], ['[7*]=CC1C2CC[C@H](C[C@@H]1[15*])N2C', '[16*]c1ccccc1', ['15', '16']]] |
CC(C)(C)C(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1 | {
"ESOL (logS)": -3.621991400000001,
"LogP": 1.0561999999999996,
"Molecular Weight": 370.41700000000014,
"QED": 0.711048424802565
} | C17H22N8O2 | ['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', '[14*]c1nc(N)n2nc([14*])nc2n1', '[14*]c1ccco1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(N)n2nc([14*])nc2n1', ['5', '14']], ['[14*]c1nc(N)n2nc([14*])nc2n1', '[14*]c1ccco1', ['14', '14']]] |
COc1cc(OC)cc([C@H]2CC[NH+](CC(=O)NCc3ccco3)C2)c1 | {
"ESOL (logS)": -7.3863998,
"LogP": 0.985400000000001,
"Molecular Weight": 345.41900000000004,
"QED": 0.7853543587891756
} | C19H25N2O4+ | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[5*][NH+]1CC[C@H]([15*])C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*][NH+]1CC[C@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[5*][NH+]1CC[C... |
COc1cc(Cl)c(C)cc1NC(=O)NC(C(N)=O)C(C)(C)C | {
"ESOL (logS)": -6.123902000000001,
"LogP": 2.6785200000000007,
"Molecular Weight": 327.8120000000001,
"QED": 0.7932408914373961
} | C15H22ClN3O3 | ['[3*]OC', '[16*]c1cc(C)c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C(N)=O)C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(C)c(Cl)cc1[16*]', ['3', '16']], ['[4*]C(C(N)=O)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)c(Cl)cc1[16*]', ['5', '16']]] |
COC(=O)CCC(=O)Nc1c(C)cccc1C(C)C | {
"ESOL (logS)": -6.805065000000002,
"LogP": 3.0101200000000015,
"Molecular Weight": 263.33700000000005,
"QED": 0.8307369863433706
} | C15H21NO3 | ['[3*]OC', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', '[8*]C(C)C'] | [['[1*]C(=O)CCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]C(C)C', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
Cc1n[nH]cc1CNS(=O)(=O)c1cccc(Cl)c1Cl | {
"ESOL (logS)": -6.0324008,
"LogP": 2.50342,
"Molecular Weight": 320.201,
"QED": 0.9087517872658468
} | C11H11Cl2N3O2S | ['[16*]c1c[nH]nc1C', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1Cl', ['5', '12']], ['[4*]C[8*]', '[16*]c1c[nH]nc1C', ['8', '16']]] |
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1ccco1 | {
"ESOL (logS)": -10.697559800000004,
"LogP": 4.119000000000003,
"Molecular Weight": 505.57900000000035,
"QED": 0.20723055090092024
} | C26H31N7O4 | ['[3*]OC', '[14*]c1nc([14*])nc(N/N=C/c2ccc([16*])c([16*])c2)n1', '[5*]N1CCCCC1', '[5*]N1CCCCC1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[14*]c1nc([14*])nc(N/N=C/c2ccc([16*])c([16*])c2)n1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc([14*])nc(N/N=C/c2ccc([16*])c([16*])c2)n1', ['3', '16']], ['[5*]N1CCCCC1', '[14*]c1nc([14*])nc(N/N=C/c2ccc([16*])c([16*])c2)n1', ['5', '14']], ['[5*]N1CCCCC1', '[14*]c1nc([... |
CCc1cccc(-c2nn3c(c2-c2ccc(O)cc2)[C@H](C)C(C)(C)C3)n1 | {
"ESOL (logS)": -7.049006400000002,
"LogP": 5.023400000000004,
"Molecular Weight": 347.4620000000001,
"QED": 0.7232861810092731
} | C22H25N3O | ['[8*]CC', '[14*]c1cccc([14*])n1', '[14*]c1nn2c(c1[16*])[C@H](C)C(C)(C)C2', '[16*]c1ccc(O)cc1'] | [['[8*]CC', '[14*]c1cccc([14*])n1', ['8', '14']], ['[14*]c1cccc([14*])n1', '[14*]c1nn2c(c1[16*])[C@H](C)C(C)(C)C2', ['14', '14']], ['[14*]c1nn2c(c1[16*])[C@H](C)C(C)(C)C2', '[16*]c1ccc(O)cc1', ['16', '16']]] |
COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)c(OC)c(OC)c1OC | {
"ESOL (logS)": -10.930340200000003,
"LogP": 3.528800000000002,
"Molecular Weight": 462.4510000000003,
"QED": 0.46898279251227126
} | C23H26O10 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1[16*]', '[14*]c1cc(=O)c2c([16*])c([16*])c([16*])c([16*])c2o1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1cc(=O)c2c([16*])c([16*])c([16*])c([16*])c2o1', ['3', '16']], ['[3*]OC', '[14*]c1cc(=O)c2c([16*])c([16*])c([16*])c([16*])c2o1', ['3', '16']], ['[3*]OC', '[14*]c1cc(=O)c2c([16*])c([16*])c([16*])c([16*])c2o1', ['3', '16']], ['[3*]OC', ... |
COc1cc(OC)cc(C(=O)NCCC(=O)Nc2cc(C)ccn2)c1 | {
"ESOL (logS)": -8.0514412,
"LogP": 2.16582,
"Molecular Weight": 343.38300000000004,
"QED": 0.8040641110976616
} | C18H21N3O4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1cc(C)ccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*... |
CC(=O)Nc1ccc(CC(=O)OC(C)c2cc(F)ccc2F)cc1 | {
"ESOL (logS)": -7.717833800000001,
"LogP": 3.770100000000003,
"Molecular Weight": 333.334,
"QED": 0.8475767199840504
} | C18H17F2NO3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]C([8*])C', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 | {
"ESOL (logS)": -11.181766400000004,
"LogP": 4.804220000000004,
"Molecular Weight": 471.4690000000003,
"QED": 0.1568647552033534
} | C26H21N3O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1ccc(C)c([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc(C)c([N+](=O)[O-])c1', ['6', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', ... |
CCOc1ccccc1NC(=O)NCc1ccccc1-n1ccnc1 | {
"ESOL (logS)": -8.23305,
"LogP": 3.5927000000000016,
"Molecular Weight": 336.39500000000004,
"QED": 0.7226351410333686
} | C19H20N4O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[9*]n1ccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9... |
CCC(=O)N1CCC2(CC1)CC(NC(=O)N(C)C)c1ccc(C)cc12 | {
"ESOL (logS)": -5.129688800000001,
"LogP": 2.9812200000000013,
"Molecular Weight": 343.47100000000006,
"QED": 0.8974213430717037
} | C20H29N3O2 | ['[1*]C(=O)CC', '[5*]NC1CC2(CCN([5*])CC2)c2cc(C)ccc21', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C(=O)CC', '[5*]NC1CC2(CCN([5*])CC2)c2cc(C)ccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CC2(CCN([5*])CC2)c2cc(C)ccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']]] |
Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1C.[Br-] | {
"ESOL (logS)": -4.533028,
"LogP": 0.24034,
"Molecular Weight": 385.09900000000005,
"QED": 0.5482288970698969
} | C15H15Br2NO | ['[6*]C(=O)C[n+]1cccc(C)c1C', '[16*]c1ccc(Br)cc1', '[Br-]'] | [['[6*]C(=O)C[n+]1cccc(C)c1C', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1CCCn1ccnc1)OCCO3 | {
"ESOL (logS)": -7.763794600000004,
"LogP": 4.178900000000004,
"Molecular Weight": 450.4980000000003,
"QED": 0.40302481636435245
} | C27H22N4O3 | ['[16*]c1c2c(nc3cc4c(cc13)OCCO4)-c1cc3ccccc3c(=O)n1C2', '[8*]CCC[8*]', '[9*]n1ccnc1'] | [['[8*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]CCC[8*]', '[16*]c1c2c(nc3cc4c(cc13)OCCO4)-c1cc3ccccc3c(=O)n1C2', ['8', '16']]] |
CCS(=O)(=O)NC1CCCN(c2ccccc2F)C1=O | {
"ESOL (logS)": -5.192253,
"LogP": 1.2603999999999997,
"Molecular Weight": 300.355,
"QED": 0.9101083439343107
} | C13H17FN2O3S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', '[16*]c1ccccc1F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', ['5', '15']], ['[10*]N1CCCC([15*])C1=O', '[16*]c1ccccc1F', ['10', '16']]] |
Cc1oncc1C(=O)N1CC[C@H]2C[C@H](c3ccncn3)O[C@@H]2C1 | {
"ESOL (logS)": -3.9850906000000004,
"LogP": 1.76532,
"Molecular Weight": 314.345,
"QED": 0.8399905184262868
} | C16H18N4O3 | ['[16*]c1cnoc1C', '[1*]C([6*])=O', '[5*]N1CC[C@H]2C[C@H]([13*])O[C@@H]2C1', '[14*]c1ccncn1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@H]2C[C@H]([13*])O[C@@H]2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cnoc1C', ['6', '16']], ['[5*]N1CC[C@H]2C[C@H]([13*])O[C@@H]2C1', '[14*]c1ccncn1', ['13', '14']]] |
COc1ccc2c(ccn2CC(=O)Nc2cnc(C(C)(C)C)nc2)c1 | {
"ESOL (logS)": -6.629091200000001,
"LogP": 3.376100000000002,
"Molecular Weight": 338.41100000000006,
"QED": 0.7916749702141883
} | C19H22N4O2 | ['[3*]OC', '[9*]n1ccc2cc([16*])ccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1ccc2cc([16*])ccc21', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']], ['[8*]C(C)(C)C', '[14*]c1ncc([16*])cn1', ['8', '14']]] |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCN(c5ccc([N+](=O)[O-])cc5)CC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | {
"ESOL (logS)": -14.057171400000003,
"LogP": 4.708400000000004,
"Molecular Weight": 780.7870000000001,
"QED": 0.1281188522780574
} | C41H40N4O12 | ['[3*]OC', '[3*]O[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([N+](=O)[O-])cc1', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[3*]O[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3... |
COc1cccc([C@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1 | {
"ESOL (logS)": -8.715561600000004,
"LogP": 5.243420000000004,
"Molecular Weight": 376.48500000000007,
"QED": 0.5158090400887535
} | C21H20N4OS | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', '[16*]c1ccc2ncsc2c1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[4*][C@H]([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1cc([14*])nc(C)n1', '[16*]c1ccc2ncsc2c1', ['14', '16']]] |
Cn1cc2c(nc(NCCc3ccccc3)n3nc(-c4ccco4)nc23)n1 | {
"ESOL (logS)": -7.017364600000001,
"LogP": 2.925600000000001,
"Molecular Weight": 359.3930000000001,
"QED": 0.5192005337718153
} | C19H17N7O | ['[14*]c1nc2c3cn(C)nc3nc([14*])n2n1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[14*]c1ccco1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c3cn(C)nc3nc([14*])n2n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc2c3cn(C)nc3nc([14*])n2n1', '[14*]c1ccco1', ['14', '14']]] |
Nc1cccc(OCCNC(=O)c2cccnc2)c1 | {
"ESOL (logS)": -5.6669546,
"LogP": 1.4726000000000001,
"Molecular Weight": 257.293,
"QED": 0.6278690291859873
} | C14H15N3O2 | ['[16*]c1cccc(N)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(N)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
Cc1cc(CNc2ccc3c(c2)oc(=O)n3C)ccc1-n1cncn1 | {
"ESOL (logS)": -6.009889000000001,
"LogP": 2.632720000000001,
"Molecular Weight": 335.367,
"QED": 0.6201862243119198
} | C18H17N5O2 | ['[16*]c1ccc([16*])c(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)oc(=O)n2C', '[9*]n1cncn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)oc(=O)n2C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])c(C)c1', ['9', '16']]] |
CC(CC(=O)NC1CCC(=O)N(C)C1)NC(=O)C1CCCC1 | {
"ESOL (logS)": -5.637634000000001,
"LogP": 0.8084000000000007,
"Molecular Weight": 309.41000000000014,
"QED": 0.7885963361379754
} | C16H27N3O3 | ['[1*]C(=O)CC([4*])C', '[5*]N[5*]', '[15*]C1CCC(=O)N(C)C1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C(=O)CC([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC(=O)N(C)C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -7.673846400000002,
"LogP": 3.2391200000000024,
"Molecular Weight": 401.4840000000001,
"QED": 0.4330512051274163
} | C21H23NO5S | ['[3*]OC', '[16*]c1cc(C(=S)N2CCOCC2)cc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1cc(C(=S)N2CCOCC2)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(C(=S)N2CCOCC2)cc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(C(=S)N2CCOCC2)cc([16*])c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CSCCC(NC(=O)c1ccc(=O)n(C)n1)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -7.1530258,
"LogP": 1.8807999999999994,
"Molecular Weight": 357.439,
"QED": 0.7026102057077509
} | C17H19N5O2S | ['[11*]SC', '[4*]CCC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([4*])[8*]', '[11*]SC', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', ['6', '14']], ['[4*]CCC([4*])[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
O=C(O)CCc1ccc2ccccc2c1 | {
"ESOL (logS)": -4.969379400000001,
"LogP": 2.857000000000001,
"Molecular Weight": 200.23700000000002,
"QED": 0.8267043821545591
} | C13H12O2 | ['[8*]CCC(=O)O', '[16*]c1ccc2ccccc2c1'] | [['[8*]CCC(=O)O', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
O=C(Nc1cn[nH]c1)c1ccc(Cn2ccnc2)cc1 | {
"ESOL (logS)": -5.2624944,
"LogP": 1.9067999999999998,
"Molecular Weight": 267.29200000000003,
"QED": 0.7577665462130301
} | C14H13N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CS(=O)(=O)c1ccc(OCc2ccccc2C#N)cc1 | {
"ESOL (logS)": -5.918199400000001,
"LogP": 2.5407800000000007,
"Molecular Weight": 287.34,
"QED": 0.8663139715087714
} | C15H13NO3S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1C#N'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
COc1ccnc(N2CCN(C(=O)c3ccc(O)c(Cl)c3)CC2)n1 | {
"ESOL (logS)": -4.898656000000001,
"LogP": 1.8066,
"Molecular Weight": 348.79000000000013,
"QED": 0.9109548890977179
} | C16H17ClN4O3 | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', ['6', '16']]] |
Cc1ccc(-n2cnnn2)cc1NC(=O)NC(C)C(C)C | {
"ESOL (logS)": -5.4719346,
"LogP": 2.1367199999999995,
"Molecular Weight": 288.3550000000001,
"QED": 0.9022939177551313
} | C14H20N6O | ['[16*]c1ccc(C)c([16*])c1', '[9*]n1cnnn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[9*]n1cnnn1', '[16*]c1ccc(C)c([16*])c1', ['9', '16']]] |
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F | {
"ESOL (logS)": -5.957648200000002,
"LogP": 2.8781800000000013,
"Molecular Weight": 421.35400000000016,
"QED": 0.740241222295544
} | C19H15F4N5O2 | ['[13*][C@@H]1OCC(N)=N[C@@]1([13*])C', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(C#N)cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(C#N)cn1', ['6', '14']], ['[8*]C(F)(F)F', '[13*][C@@H]1OCC(N)=N[C@@]1([13*])C', ['8', '13']], ['[13*][C@@H]1OCC(N)=N[C@@]1([13*])C', '[16*]c1ccc(F)c([16*])c1', ['13', '16']]] |
CCOCc1nnc(NC(=O)c2cc3c([nH]c2=O)CCCCC3)s1 | {
"ESOL (logS)": -6.611236600000002,
"LogP": 2.2840999999999996,
"Molecular Weight": 348.4280000000002,
"QED": 0.8081424404570922
} | C16H20N4O3S | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCCCC2', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CCc1cc(C(C)=O)c(OC)cc1OCCCCCC(C)(C)c1nnn[nH]1 | {
"ESOL (logS)": -12.290696000000002,
"LogP": 3.8903000000000025,
"Molecular Weight": 374.48500000000007,
"QED": 0.473927591269186
} | C20H30N4O3 | ['[8*]CC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[6*]C(C)=O', '[3*]OC', '[3*]O[3*]', '[4*]CCCCCC([8*])(C)C', '[14*]c1nnn[nH]1'] | [['[3*]O[3*]', '[4*]CCCCCC([8*])(C)C', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[6*]C(C)=O', '[16*]c1cc([16*])c([16*])cc1[16*]', ['6', '16']], ['[4*]CCCCCC([8*])(C)C', '[14*]c1nnn[nH]1', ['8', '14']], ['[8*]CC', '[16*]c1c... |
CCCn1nnnc1CN1CCN(c2ncnc3sccc23)CC1 | {
"ESOL (logS)": -5.9698776,
"LogP": 1.4099999999999997,
"Molecular Weight": 344.4480000000001,
"QED": 0.692454414740238
} | C15H20N8S | ['[8*]CCC', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncnc2sccc12'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2sccc12', ['5', '14']], ['[8*]CCC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']]] |
COc1ccccc1-c1nnc(NC(=O)Cc2ccc(C)cc2)o1 | {
"ESOL (logS)": -7.186719000000002,
"LogP": 3.234820000000002,
"Molecular Weight": 323.35200000000003,
"QED": 0.7797509235944395
} | C18H17N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Cc1cccc(C(=O)Nc2cc(-c3ccc4c(c3)OCCO4)ccc2N2CCN(C)CC2)c1 | {
"ESOL (logS)": -7.949503000000004,
"LogP": 4.437320000000004,
"Molecular Weight": 443.54700000000037,
"QED": 0.6462963973783709
} | C27H29N3O3 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc2c(c1)OCCO2', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc2c(c1)OCCO2', ['16', '16']]] |
COC(=O)[C@]12C(=O)[C@@](C)(O)C(=O)[C@](C)(C[C@@H]3[C@]1(C)CC=C1C(=CC(=O)OC1(C)C)[C@]3(C)O)[C@]21CO1 | {
"ESOL (logS)": -3.634494600000002,
"LogP": 1.1929999999999994,
"Molecular Weight": 488.53300000000036,
"QED": 0.3163982875743343
} | C26H32O9 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@]12C(=O)[C@@](C)(O)C(=O)[C@](C)(C[C@H]3[C@@](C)(O)C4=CC(=O)OC(C)(C)C4=CC[C@@]31C)[C@]21CO1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@]12C(=O)[C@@](C)(O)C(=O)[C@](C)(C[C@H]3[C@@](C)(O)C4=CC(=O)OC(C)(C)C4=CC[C@@]31C)[C@]21CO1', ['6', '15']]] |
Cc1nn(-c2ccc(Cl)c(Cl)c2)c(N)c1C | {
"ESOL (logS)": -4.032271400000001,
"LogP": 3.378140000000001,
"Molecular Weight": 256.13599999999997,
"QED": 0.8494610561570961
} | C11H11Cl2N3 | ['[9*]n1nc(C)c(C)c1N', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[9*]n1nc(C)c(C)c1N', '[16*]c1ccc(Cl)c(Cl)c1', ['9', '16']]] |
NC(Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)C(c1ccccc1F)CS2)c1ccccc1 | {
"ESOL (logS)": -8.779412200000003,
"LogP": 4.350300000000003,
"Molecular Weight": 477.5360000000001,
"QED": 0.43413627492713724
} | C26H21F2N3O2S | ['[8*]CC([8*])N', '[9*]n1c(=O)c([16*])c2n(c1=O)C(c1ccccc1F)CS2', '[16*]c1ccccc1F', '[16*]c1ccccc1'] | [['[8*]CC([8*])N', '[9*]n1c(=O)c([16*])c2n(c1=O)C(c1ccccc1F)CS2', ['8', '9']], ['[8*]CC([8*])N', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c(=O)c([16*])c2n(c1=O)C(c1ccccc1F)CS2', '[16*]c1ccccc1F', ['16', '16']]] |
CC(C)Nc1ncnc(Nc2ccc(F)cc2)c1N | {
"ESOL (logS)": -5.632018800000001,
"LogP": 2.7618,
"Molecular Weight": 261.30400000000003,
"QED": 0.788626763892577
} | C13H16FN5 | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
COC1CCCN(C(=O)CNC(=O)NC2CCCCC2)C1 | {
"ESOL (logS)": -5.104964800000001,
"LogP": 1.2557000000000003,
"Molecular Weight": 297.3990000000001,
"QED": 0.8203587310946547
} | C15H27N3O3 | ['[3*]OC', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
Cc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)oc2c(F)cccc12 | {
"ESOL (logS)": -7.689829000000003,
"LogP": 4.351520000000004,
"Molecular Weight": 378.4470000000002,
"QED": 0.6772008323754719
} | C23H23FN2O2 | ['[14*]c1oc2c(F)cccc2c1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC=[7*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc2c(F)cccc2c1C', ['6', '14']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
COc1ccc(N/C(=N\C(=O)c2ccccc2)NCc2ccccc2)cc1 | {
"ESOL (logS)": -8.083238800000004,
"LogP": 4.093300000000003,
"Molecular Weight": 359.4290000000001,
"QED": 0.5319103980164642
} | C22H21N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]NC(=NC([6*])=O)N[5*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]NC(=NC([6*])=O)N[5*]', ['4', '5']], ['[5*]NC(=NC([6*])=O)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]NC(=NC([6*])=O)N[5*]', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCc1cccc(Cn2cncn2)c1)N1Cc2ccccc2C1 | {
"ESOL (logS)": -6.1446830000000014,
"LogP": 2.551800000000001,
"Molecular Weight": 333.39500000000004,
"QED": 0.7979779554813556
} | C19H19N5O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cncn1', '[5*]N1Cc2ccccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN(Cc1cnn(C)c1)C(=O)NCCNC(=O)c1ccccc1Cl | {
"ESOL (logS)": -7.0891834,
"LogP": 1.6449,
"Molecular Weight": 349.822,
"QED": 0.7781005693371861
} | C16H20ClN5O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]C[... |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cc2ccccc2o1 | {
"ESOL (logS)": -9.075240800000003,
"LogP": 5.596800000000004,
"Molecular Weight": 345.36400000000003,
"QED": 0.5986248496565344
} | C20H18F3NO | ['[5*]N([5*])C', '[4*]CC=[7*]', '[7*]=Cc1ccc([16*])cc1', '[8*]C(F)(F)F', '[4*]C[8*]', '[14*]c1cc2ccccc2o1'] | [['[4*]CC=[7*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]C[8*]', '[14*]c1cc2ccccc2o1', ['8', '14']], ['[8*]C(F)(F)F', '[7*]=Cc1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(CNC(=O)CSc2nnc(C)n2-c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -8.927112000000001,
"LogP": 3.131920000000002,
"Molecular Weight": 386.45200000000006,
"QED": 0.6320447269547854
} | C19H19FN4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1C', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c([14*])nnc1C', '[16*]c1ccc(F)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([1... |
O=C(Nc1nc2ccc(Cl)cc2s1)NN1C(=O)C(Cl)C1c1ccccc1Cl | {
"ESOL (logS)": -7.445922400000001,
"LogP": 4.830500000000002,
"Molecular Weight": 441.7270000000001,
"QED": 0.45142135033606084
} | C17H11Cl3N4O2S | ['[1*]C(=O)NN1C(=O)C(Cl)C1[13*]', '[5*]N[5*]', '[14*]c1nc2ccc(Cl)cc2s1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)NN1C(=O)C(Cl)C1[13*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(Cl)cc2s1', ['5', '14']], ['[1*]C(=O)NN1C(=O)C(Cl)C1[13*]', '[16*]c1ccccc1Cl', ['13', '16']]] |
O=C(NCCCn1cncn1)N(CC1CCOC1)C1CC1 | {
"ESOL (logS)": -6.9964812,
"LogP": 0.8786999999999998,
"Molecular Weight": 293.37100000000004,
"QED": 0.7574924111940978
} | C14H23N5O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cncn1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]CCC[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
C=CCO[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O | {
"ESOL (logS)": -4.5480936,
"LogP": -0.21769999999999962,
"Molecular Weight": 259.23299999999995,
"QED": 0.5888076568769194
} | C11H14FNO5 | ['[4*]CC=C', '[3*]O[3*]', '[15*][C@@H]1C[C@@H]2[C@H]([C@@]1([15*])N)[C@]2([15*])F', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@H]2[C@H]([C@@]1([15*])N)[C@]2([15*])F', ['3', '15']], ['[6*]C(=O)O', '[15*][C@@H]1C[C@@H]2[C@H]([C@@]1([15*])N)[C@]2([15*])F', ['6', '15']], ['[6*]C(=O)O', '[15*][C@@H]1C[C@@H]2[C@H]([C@@]1([15*])N)[C@]2([15*])F', ['6', '15']]] |
CCCNC(=O)NCCNC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.404045799999999,
"LogP": 1.2647,
"Molecular Weight": 267.304,
"QED": 0.6791575747372841
} | C13H18FN3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CC(NC(=O)c1cccs1)C(=O)N1CCCCC1CC(N)=O | {
"ESOL (logS)": -5.8566186,
"LogP": 1.1229,
"Molecular Weight": 323.418,
"QED": 0.8502995811775053
} | C15H21N3O3S | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N1CCCCC1[13*]', '[8*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]CC(N)=O', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
O=C(NCc1ccc2c(c1)CCC2)Nc1ccccn1 | {
"ESOL (logS)": -5.2754184,
"LogP": 2.8920000000000012,
"Molecular Weight": 267.332,
"QED": 0.8980630415155784
} | C16H17N3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)CCC2', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CCC2', ['8', '16']]] |
CC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1ccc(F)cc1 | {
"ESOL (logS)": -7.555871000000002,
"LogP": 3.256000000000002,
"Molecular Weight": 348.805,
"QED": 0.9012785660267915
} | C18H18ClFN2O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N(C)C | {
"ESOL (logS)": -6.095673200000002,
"LogP": 3.602520000000003,
"Molecular Weight": 316.7880000000001,
"QED": 0.940189510109421
} | C17H17ClN2O2 | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -11.950229800000002,
"LogP": 3.4669000000000025,
"Molecular Weight": 492.5940000000003,
"QED": 0.5416620107033877
} | C24H32N2O7S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCCCC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([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']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*]... |
COC(=O)c1cc(C)ccc1NC(=O)c1cccc(-n2cnnn2)c1 | {
"ESOL (logS)": -5.6295624,
"LogP": 2.00962,
"Molecular Weight": 337.339,
"QED": 0.7312338791024656
} | C17H15N5O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1ccncc1NC(=O)NCC1(CCO)CCCCC1 | {
"ESOL (logS)": -6.742633600000001,
"LogP": 2.8444200000000013,
"Molecular Weight": 291.39500000000004,
"QED": 0.780644859859145
} | C16H25N3O2 | ['[16*]c1cnccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCCC1', '[8*]CCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']], ['[8*]CCO', '[15*]C1([15*])CCCCC1', ['8', '15']]] |
CCn1cc(C(=O)NCCCNC(=O)c2ccc(F)cc2)cn1 | {
"ESOL (logS)": -7.6007424,
"LogP": 1.5919999999999996,
"Molecular Weight": 318.35200000000003,
"QED": 0.7613204273314356
} | C16H19FN4O2 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9... |
C#CCOc1ccccc1CN1CCN(C(=O)c2cc(C)no2)CC1 | {
"ESOL (logS)": -6.544651600000001,
"LogP": 1.95302,
"Molecular Weight": 339.3950000000001,
"QED": 0.7795241472029626
} | C19H21N3O3 | ['[4*]CC#C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc(C)no1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)C[C@H]1OC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC1=O | {
"ESOL (logS)": -17.689981400000008,
"LogP": 3.8059000000000154,
"Molecular Weight": 1217.4619999999998,
"QED": 0.10903413285757829
} | C61H96N6O19 | ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])OC(=O)[C@H]([13*])NC(=O)[C@H](C)OC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])OC(=O)[C@H]([13*])NC(=O)[C@H](C)OC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])OC1=O', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]C(C)C', '[8*]CC(C)C', '[8*]C(C)C', '[8*]C(C)C', '[8*]C... | [['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])OC(=O)[C@H]([13*])NC(=O)[C@H](C)OC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])OC(=O)[C@H]([13*])NC(=O)[C@H](C)OC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])OC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*... |
CCOC(C)C(=O)Nc1ccc(Br)cc1O | {
"ESOL (logS)": -5.8429402,
"LogP": 2.5182000000000007,
"Molecular Weight": 288.141,
"QED": 0.8369240964133154
} | C11H14BrNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc(Br)cc1O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1O', ['5', '16']]] |
CN(C)C(=O)c1noc(=O)n1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -3.3934073999999996,
"LogP": 1.1806999999999999,
"Molecular Weight": 267.67199999999997,
"QED": 0.819341445062237
} | C11H10ClN3O3 | ['[5*]N(C)C', '[1*]C([6*])=O', '[9*]n1c([14*])noc1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])noc1=O', ['6', '14']], ['[9*]n1c([14*])noc1=O', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CN(C)C(=O)Cn1c2c(ccc1=O)CCN(Cc1cnn(C)c1)CC2 | {
"ESOL (logS)": -4.703876200000001,
"LogP": 0.2708000000000006,
"Molecular Weight": 343.4310000000001,
"QED": 0.7994796472735234
} | C18H25N5O2 | ['[5*]N(C)C', '[1*]C(=O)C[8*]', '[5*]N1CCc2ccc(=O)n([9*])c2CC1', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCc2ccc(=O)n([9*])c2CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCc2ccc(=O)n([9*])c2CC1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCCCc1cc(NC(=O)CCn2cc(C)cn2)[nH]n1 | {
"ESOL (logS)": -7.771399799999999,
"LogP": 2.2860199999999997,
"Molecular Weight": 275.35599999999994,
"QED": 0.8136560788652751
} | C14H21N5O | ['[8*]CCCC', '[14*]c1cc([14*])[nH]n1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cc(C)cn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]CCCC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
O=C(Cn1nc2n(c1=O)CCCCC2)OCC#Cc1ccccc1 | {
"ESOL (logS)": -4.541924599999999,
"LogP": 1.3660999999999994,
"Molecular Weight": 325.36799999999994,
"QED": 0.6313224245685355
} | C18H19N3O3 | ['[1*]C(=O)C[8*]', '[9*]n1nc2n(c1=O)CCCCC2', '[3*]O[3*]', '[4*]CC#Cc1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC#Cc1ccccc1', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1nc2n(c1=O)CCCCC2', ['8', '9']]] |
Cc1csc([C@H](C)N2C(=O)[C@H]3CCCN3C(=O)[C@H]2C)n1 | {
"ESOL (logS)": -3.967589,
"LogP": 1.73422,
"Molecular Weight": 293.392,
"QED": 0.8342751246643966
} | C14H19N3O2S | ['[14*]c1nc(C)cs1', '[8*]C([8*])C', '[10*]N1C(=O)[C@H]2CCCN2C(=O)[C@H]1C'] | [['[8*]C([8*])C', '[10*]N1C(=O)[C@H]2CCCN2C(=O)[C@H]1C', ['8', '10']], ['[8*]C([8*])C', '[14*]c1nc(C)cs1', ['8', '14']]] |
Oc1n[nH]c2cc(F)ccc12 | {
"ESOL (logS)": -1.4059815999999996,
"LogP": 1.4075999999999997,
"Molecular Weight": 152.128,
"QED": 0.5991136180704209
} | C7H5FN2O | ['Oc1n[nH]c2cc(F)ccc12'] | [] |
C=CCC(CCN1CCC(c2ccccc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -13.765247600000006,
"LogP": 6.802400000000006,
"Molecular Weight": 512.5380000000001,
"QED": 0.2960409348966134
} | C27H30F6N2O | ['[1*]C(=O)C(CC=C)CC[4*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(=O)C(CC=C)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(CC=C)CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*]... |
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2cc(Cl)cc(Cl)c2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC | {
"ESOL (logS)": -16.895524200000004,
"LogP": 4.749300000000004,
"Molecular Weight": 918.946,
"QED": 0.19826112005130755
} | C45H69Cl2NO14 | ['[8*]CC', '[13*][C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H]([15*])[C@@H]([15*])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1cc(Cl)cc(Cl)c1', '[4*]C[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@@H]([15*])[C@H... | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H]([15*])[C@@H]([... |
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