smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1occc1-c1nnc(SCc2ccc3c(c2)OCO3)o1 | {
"ESOL (logS)": -6.604478200000001,
"LogP": 3.6590200000000017,
"Molecular Weight": 316.3380000000001,
"QED": 0.680136107639695
} | C15H12N2O4S | ['[16*]c1ccoc1C', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccoc1C', ['14', '16']]] |
C[C@@](CCN1Cc2cc(C#Cc3ccc(C4(N)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.Cl | {
"ESOL (logS)": -7.8596744,
"LogP": 1.7400000000000002,
"Molecular Weight": 507.0120000000001,
"QED": 0.31011980941007916
} | C23H27ClN4O5S | ['[8*]CC[C@](C)(C(=O)NO)S(C)(=O)=O', '[10*]N1Cc2cc(C#Cc3ccc([16*])cc3)cn2C1=O', '[15*]C1(N)CC1', 'Cl'] | [['[8*]CC[C@](C)(C(=O)NO)S(C)(=O)=O', '[10*]N1Cc2cc(C#Cc3ccc([16*])cc3)cn2C1=O', ['8', '10']], ['[15*]C1(N)CC1', '[10*]N1Cc2cc(C#Cc3ccc([16*])cc3)cn2C1=O', ['15', '16']]] |
O=C(NCC(=O)N1CCCC1)NC1(c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -5.9491506,
"LogP": 2.2507,
"Molecular Weight": 321.8080000000001,
"QED": 0.89321253550942
} | C16H20ClN3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CC1', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
O=C(CCNC(=O)Nc1ccc(Cl)cc1)Nc1ccncc1 | {
"ESOL (logS)": -6.938075800000001,
"LogP": 2.885300000000001,
"Molecular Weight": 318.764,
"QED": 0.7923295704240432
} | C15H15ClN4O2 | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']]] |
CCOc1cccc(-c2[nH]c(C)c(C(C)=O)c2N)c1 | {
"ESOL (logS)": -6.0709708,
"LogP": 3.1736200000000006,
"Molecular Weight": 258.3209999999999,
"QED": 0.8275154189251108
} | C15H18N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[14*]c1[nH]c(C)c([16*])c1N', '[6*]C(C)=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1N', ['6', '16']], ['[14*]c1[nH]c(C)c([16*])c1N', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cn1cc2c(NS(=O)(=O)c3ccc(Br)cc3)c(N3CCCC3)ccc2n1 | {
"ESOL (logS)": -7.4573354000000025,
"LogP": 3.7368000000000023,
"Molecular Weight": 435.3470000000002,
"QED": 0.6783389846047325
} | C18H19BrN4O2S | ['[16*]c1ccc2nn(C)cc2c1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', '[5*]N1CCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2nn(C)cc2c1[16*]', ['5', '16']], ['[5*]N1CCCC1', '[16*]c1ccc2nn(C)cc2c1[16*]', ['5', '16']]] |
COCCOC(=O)CCOc1ccc(-c2c(OC)cccc2OC)cc1C(=O)OC | {
"ESOL (logS)": -12.009357400000003,
"LogP": 3.1159000000000017,
"Molecular Weight": 418.4420000000002,
"QED": 0.4062235613887268
} | C22H26O8 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '1... |
COCc1ccccc1NC(=O)NCCCC(C)C | {
"ESOL (logS)": -8.531228800000001,
"LogP": 3.3907000000000025,
"Molecular Weight": 264.36899999999997,
"QED": 0.7416053429938784
} | C15H24N2O2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCC(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CCCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
C[C@H]1C[C@@H](S[C@@H](C)c2cccs2)C(=O)O1 | {
"ESOL (logS)": -5.343832000000001,
"LogP": 3.2463000000000015,
"Molecular Weight": 242.365,
"QED": 0.7611005391174813
} | C11H14O2S2 | ['[15*][C@@H]1C[C@H](C)OC1=O', '[11*]S[11*]', '[4*][C@H]([8*])C', '[14*]c1cccs1'] | [['[4*][C@H]([8*])C', '[11*]S[11*]', ['4', '11']], ['[4*][C@H]([8*])C', '[14*]c1cccs1', ['8', '14']], ['[11*]S[11*]', '[15*][C@@H]1C[C@H](C)OC1=O', ['11', '15']]] |
CCn1cc(NC(=O)Nc2ccc(OC)cc2)cn1 | {
"ESOL (logS)": -5.6278694,
"LogP": 2.5556,
"Molecular Weight": 260.297,
"QED": 0.8872813242260018
} | C13H16N4O2 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CN1CC(=O)N2C(c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O | {
"ESOL (logS)": -4.9166778,
"LogP": 2.3908000000000005,
"Molecular Weight": 390.39900000000017,
"QED": 0.5363677943809548
} | C21H18N4O4 | ['CN1CC(=O)N2C(c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O'] | [] |
O=C(c1ccccc1[N+](=O)[O-])c1nc2ccccc2n1-c1ccccc1 | {
"ESOL (logS)": -7.222481400000002,
"LogP": 4.1647000000000025,
"Molecular Weight": 343.34200000000004,
"QED": 0.31649509987983226
} | C20H13N3O3 | ['[6*]C([6*])=O', '[16*]c1ccccc1[N+](=O)[O-]', '[9*]n1c([14*])nc2ccccc21', '[16*]c1ccccc1'] | [['[6*]C([6*])=O', '[9*]n1c([14*])nc2ccccc21', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1[N+](=O)[O-]', ['6', '16']], ['[9*]n1c([14*])nc2ccccc21', '[16*]c1ccccc1', ['9', '16']]] |
Cc1cccc(OCC(=O)N(C)C(C)C(O)c2ccccc2)c1 | {
"ESOL (logS)": -7.820283,
"LogP": 2.954320000000001,
"Molecular Weight": 313.39700000000005,
"QED": 0.8918057239344075
} | C19H23NO3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C(C)C([8*])O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]C(C)C([8*])O', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)C([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)c1ccc(CNC(=O)c2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)cc1 | {
"ESOL (logS)": -8.977032000000005,
"LogP": 6.110800000000005,
"Molecular Weight": 417.94,
"QED": 0.4204398343017648
} | C25H24ClN3O | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccc(Cl)cc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2ccc(Cl)cc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1cccc[n+]1[O-] | {
"ESOL (logS)": -4.574999200000001,
"LogP": 2.4518000000000004,
"Molecular Weight": 318.44599999999997,
"QED": 0.22736548810065957
} | C16H22N4OS | ['C/C(=N\\N=C(/S)N1CC2CCC(CC2)C1)c1cccc[n+]1[O-]'] | [] |
COc1ccc(Cl)cc1-c1n[nH]c(SCC#N)n1 | {
"ESOL (logS)": -5.8766974,
"LogP": 2.7493800000000004,
"Molecular Weight": 280.74,
"QED": 0.871768428476335
} | C11H9ClN4OS | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[14*]c1n[nH]c([14*])n1', '[11*]S[11*]', '[4*]CC#N'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CC#N', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(Cl)cc1[16*]', ['14', '16']]] |
O=C(Nc1cccc(F)c1)NC1CCN(CCCCCNC(=O)C2CC2c2ccc(Cl)c(Cl)c2)CC1 | {
"ESOL (logS)": -13.823462200000003,
"LogP": 5.8086000000000055,
"Molecular Weight": 535.4910000000001,
"QED": 0.3365413244644348
} | C27H33Cl2FN4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]CCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[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*]CCCCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5'... |
NCC1CCC(CN(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1 | {
"ESOL (logS)": -12.154336400000005,
"LogP": 5.284500000000006,
"Molecular Weight": 417.59700000000026,
"QED": 0.4971725896261004
} | C27H35N3O | ['[8*]CN', '[15*]C1CCC([15*])CC1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)CCC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)CCC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]CN', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)CCC[8*]', '[16*]c... |
c1ccc(OCCn2c(COc3ccccc3)nc3ccccc32)cc1 | {
"ESOL (logS)": -9.848775800000002,
"LogP": 4.694300000000004,
"Molecular Weight": 344.41400000000004,
"QED": 0.48769813273084367
} | C22H20N2O2 | ['[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
CC(NS(=O)(=O)c1cnn(C)c1)C(=O)OCc1cccc(F)c1 | {
"ESOL (logS)": -6.5451787999999995,
"LogP": 0.9693999999999994,
"Molecular Weight": 341.36400000000003,
"QED": 0.7908454965933153
} | C14H16FN3O4S | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1ccccc1-c1cc(C(=O)Nc2cccc(C(C)=O)c2)no1 | {
"ESOL (logS)": -7.626564400000001,
"LogP": 3.8051000000000013,
"Molecular Weight": 336.3470000000001,
"QED": 0.7166518713711681
} | C19H16N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1ccccc1C(=O)C1CCCN(Cc2ccc3c(c2)OCCO3)C1 | {
"ESOL (logS)": -7.731778000000002,
"LogP": 3.561300000000002,
"Molecular Weight": 367.44500000000016,
"QED": 0.7564794192633374
} | C22H25NO4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
OC[C@@H]1[C@H]2C[C@H]3c4cc5c(cc4CCN3C[C@@H]2CC[C@H]1O)OCO5 | {
"ESOL (logS)": -3.2524483999999996,
"LogP": 1.7137999999999995,
"Molecular Weight": 331.41200000000003,
"QED": 0.8203218807309309
} | C19H25NO4 | ['[8*]CO', '[15*][C@@H]1[C@H]2C[C@H]3c4cc5c(cc4CCN3C[C@@H]2CC[C@H]1O)OCO5'] | [['[8*]CO', '[15*][C@@H]1[C@H]2C[C@H]3c4cc5c(cc4CCN3C[C@@H]2CC[C@H]1O)OCO5', ['8', '15']]] |
Cc1ccc(-c2nnc3n(C)c4ccccc4n23)cc1N | {
"ESOL (logS)": -3.6539828000000005,
"LogP": 2.77862,
"Molecular Weight": 277.3310000000001,
"QED": 0.5441491798531284
} | C16H15N5 | ['[16*]c1ccc(C)c(N)c1', '[14*]c1nnc2n(C)c3ccccc3n12'] | [['[14*]c1nnc2n(C)c3ccccc3n12', '[16*]c1ccc(C)c(N)c1', ['14', '16']]] |
CS(=O)(=O)c1cccc(N2CCN(CC3CCCCO3)C2=O)c1 | {
"ESOL (logS)": -5.832015800000001,
"LogP": 1.9012000000000004,
"Molecular Weight": 338.4290000000001,
"QED": 0.8408727412672103
} | C16H22N2O4S | ['[16*]c1cccc(S(C)(=O)=O)c1', '[10*]N1CCN([10*])C1=O', '[8*]C[8*]', '[13*]C1CCCCO1'] | [['[8*]C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[13*]C1CCCCO1', ['8', '13']], ['[10*]N1CCN([10*])C1=O', '[16*]c1cccc(S(C)(=O)=O)c1', ['10', '16']]] |
O=C(Nc1ccc(Cl)cn1)C1Cc2ccccc2C1 | {
"ESOL (logS)": -4.758712000000002,
"LogP": 3.0885000000000016,
"Molecular Weight": 272.73500000000007,
"QED": 0.9127820007341264
} | C15H13ClN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1', '[15*]C1Cc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1Cc2ccccc2C1', ['6', '15']]] |
CN(C)CCCCO/N=C1\CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | {
"ESOL (logS)": -9.084114600000003,
"LogP": 4.219300000000003,
"Molecular Weight": 420.63800000000026,
"QED": 0.49874627526039056
} | C25H44N2O3 | ['[5*]N(C)C', '[4*]CCCC[4*]', '[3*]O/N=C1\\CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[3*]O/N=C1\\CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', '[4*]CCCC[4*]', ['3', '4']], ['[4*]CCCC[4*]', '[5*]N(C)C', ['4', '5']]] |
COc1cc(F)c(S(=O)(=O)NC(C)(C)C)cc1OC | {
"ESOL (logS)": -5.485743800000001,
"LogP": 1.9197000000000002,
"Molecular Weight": 291.34400000000005,
"QED": 0.9201993232334453
} | C12H18FNO4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1F', '[5*]N[5*]', '[4*]C(C)(C)C', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1F', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1F', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1F', ['5', '12']]] |
COc1c(C(=O)O)c(O)c(S(=O)(=O)Nc2ccc(Cl)cc2Cl)c2occc12 | {
"ESOL (logS)": -8.116133400000002,
"LogP": 3.9528000000000016,
"Molecular Weight": 432.2370000000002,
"QED": 0.5573333958519703
} | C16H11Cl2NO7S | ['[3*]OC', '[12*]S(=O)(=O)c1c(O)c([16*])c([16*])c2ccoc12', '[6*]C(=O)O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]OC', '[12*]S(=O)(=O)c1c(O)c([16*])c([16*])c2ccoc12', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(O)c([16*])c([16*])c2ccoc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1c(O)c([16*])c([16*])c2ccoc12', ['6', '16']]] |
CC1CCC(NC(=O)c2c(O)c3cccnc3n(Cc3ccc(F)cc3)c2=O)CC1 | {
"ESOL (logS)": -7.143398200000003,
"LogP": 3.5980000000000025,
"Molecular Weight": 409.46100000000024,
"QED": 0.6896754192964784
} | C23H24FN3O3 | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(=O)c([16*])c(O)c2cccnc21', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1c(=O)c([16*])c(O)c2cccnc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(=O)c([16*])c(O)c2cccnc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCCCCCC(=O)NCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)O | {
"ESOL (logS)": -27.898575799999993,
"LogP": 0.7605999999999956,
"Molecular Weight": 1144.4189999999996,
"QED": 0.034938993119197195
} | C57H93N9O15 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@H](O)C[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)CCCCCCC([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[15*][C@H]1CC[C@H]2... | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1C[C@H](O)C[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCCCC([1*])=O', '[5*]N[5*]'... |
CCN(CC)C(=O)COc1cccc(Cl)c1Cl | {
"ESOL (logS)": -7.161788600000001,
"LogP": 3.2406000000000024,
"Molecular Weight": 276.163,
"QED": 0.825841710569489
} | C12H15Cl2NO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1Cl', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']]] |
CN(C)C(=O)Oc1ccc2c(-c3ccccc3)c(Cc3ccc(F)cc3)c(=O)oc2c1 | {
"ESOL (logS)": -8.431792200000002,
"LogP": 5.250300000000004,
"Molecular Weight": 417.4360000000001,
"QED": 0.4256795410803028
} | C25H20FNO4 | ['[5*]N(C)C', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc2c([16*])c([16*])c(=O)oc2c1', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])c([16*])c(=O)oc2c1', ['3', '16']], ['[8*]C[8*]', '[16*]c1ccc2c([16*])c([16*])c(=O)oc2c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[16*]c1ccc2c([16*])c([16*])c(=O)oc2c1', '[1... |
COc1ccc(S(=O)(=O)Nc2cc(C#N)ccc2OC(C)C)cc1 | {
"ESOL (logS)": -8.019304000000002,
"LogP": 3.1548800000000012,
"Molecular Weight": 346.40800000000013,
"QED": 0.8677780970602044
} | C17H18N2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']]] |
O=C1CN=C(c2ccccn2)c2cc(Cl)ccc2N1CCO | {
"ESOL (logS)": -4.891831000000001,
"LogP": 1.9113000000000002,
"Molecular Weight": 315.7600000000001,
"QED": 0.940645802027813
} | C16H14ClN3O2 | ['O=C1CN=C(c2ccccn2)c2cc(Cl)ccc2N1CCO'] | [] |
CC(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1 | {
"ESOL (logS)": -9.052276600000003,
"LogP": 5.611000000000004,
"Molecular Weight": 393.44300000000015,
"QED": 0.5495170424398288
} | C22H23N3O4 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([14*])on1', '[8*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])on1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1c... |
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F | {
"ESOL (logS)": -8.778312800000004,
"LogP": 3.658800000000003,
"Molecular Weight": 547.6240000000003,
"QED": 0.5571103145940994
} | C27H31F2N3O5S | ['[5*]N1C[C@H](C)[C@H]([13*])Oc2cc(C#CC3CC3)ccc2S1(=O)=O', '[4*][C@@H](C)CO', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)CO', '[5*]N1C[C@H](C)[C@H]([13*])Oc2cc(C#CC3CC3)ccc2S1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[4*]C[8*]', '[5*]N1C[C@H](C)[C@H]([13*])Oc2... |
O=C(NCc1ccco1)N1CCCCC1c1nc(C2CC2)no1 | {
"ESOL (logS)": -6.240822200000001,
"LogP": 2.9768000000000017,
"Molecular Weight": 316.36100000000005,
"QED": 0.9370556662982568
} | C16H20N4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N1CCCCC1[13*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[5*]N1CCCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
C[N+]1(C)CCOC1.[Br-] | {
"ESOL (logS)": 0.9528867999999988,
"LogP": -2.9454999999999973,
"Molecular Weight": 182.06099999999998,
"QED": 0.36396664305085624
} | C5H12BrNO | ['C[N+]1(C)CCOC1', '[Br-]'] | [] |
CC(=O)Nc1nc2c(s1)-c1nc(C)sc1CC2 | {
"ESOL (logS)": -3.487423200000001,
"LogP": 2.6320200000000007,
"Molecular Weight": 265.363,
"QED": 0.8620438017795699
} | C11H11N3OS2 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nc2c(s1)-c1nc(C)sc1CC2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)-c1nc(C)sc1CC2', ['5', '14']]] |
Nc1ncn(CC(O)CN2CCOCC2)c2nc(NCCO)nc1-2 | {
"ESOL (logS)": -5.2159428000000005,
"LogP": -1.5425999999999982,
"Molecular Weight": 337.384,
"QED": 0.47374232786125775
} | C14H23N7O3 | ['[9*]n1cnc(N)c2nc([14*])nc1-2', '[4*]CC(O)C[8*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CC(O)C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc(N)c2nc([14*])nc1-2', ['5', '14']], ['[4*]CC(O)C[8*]', '[9*]n1cnc(N)c2nc([14*])nc1-2', ['8', '9']]] |
CC(Cn1cncn1)NCc1ccsc1 | {
"ESOL (logS)": -5.4786424,
"LogP": 1.5178999999999998,
"Molecular Weight": 222.317,
"QED": 0.8337262055736072
} | C10H14N4S | ['[4*]C(C)C[8*]', '[9*]n1cncn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
COc1ccc(O)c(C(=O)OCC(=O)Nc2cccc(C)c2)c1 | {
"ESOL (logS)": -6.610988600000001,
"LogP": 2.5047200000000007,
"Molecular Weight": 315.32500000000005,
"QED": 0.8281644192065458
} | C17H17NO5 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']]] |
N#Cc1ccc(OCc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1 | {
"ESOL (logS)": -10.507732000000004,
"LogP": 6.073960000000005,
"Molecular Weight": 440.50600000000014,
"QED": 0.32093430021515
} | C29H20N4O | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cncc1[14*]', '[8*]C[8*]', '[16*]c1ccc(C#N)c([16*])c1', '[16*]c1cccc2ccccc12'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cncc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cncc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(C#N)c([16*])c1', ['8', '16']], ['[16*]c1ccc(C#N)c([16*])c1', '[16*]c1cccc2ccccc12', ['16', '16']]] |
CCN(CC1CCOC1)C(=O)CCc1nc(C(C)(C)C)no1 | {
"ESOL (logS)": -7.2447029999999994,
"LogP": 2.1847000000000003,
"Molecular Weight": 309.41,
"QED": 0.8054259470118662
} | C16H27N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[8*]C(C)(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)C | {
"ESOL (logS)": -14.1438834,
"LogP": 2.334100000000002,
"Molecular Weight": 624.7420000000001,
"QED": 0.1546805649709226
} | C35H40N6O5 | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[... |
C/C=C/CN(C)Cc1cccc2ccoc12 | {
"ESOL (logS)": -6.170476200000001,
"LogP": 3.4407000000000023,
"Molecular Weight": 215.296,
"QED": 0.7263023309029897
} | C14H17NO | ['[7*]=CC', '[4*]CC=[7*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc2ccoc12'] | [['[4*]CC=[7*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[7*]=CC', '[4*]CC=[7*]', ['7', '7']], ['[4*]C[8*]', '[16*]c1cccc2ccoc12', ['8', '16']]] |
Cc1ccc(NC(=O)NCCc2ccc3c(c2)OCCO3)cc1 | {
"ESOL (logS)": -6.378852400000001,
"LogP": 3.1304200000000018,
"Molecular Weight": 312.3690000000001,
"QED": 0.9116322399610834
} | C18H20N2O3 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
Cc1cc(SCc2nnnn2-c2c(C)cccc2C)nc(C)n1 | {
"ESOL (logS)": -6.238176200000002,
"LogP": 2.9782800000000016,
"Molecular Weight": 326.4290000000001,
"QED": 0.5421401760302361
} | C16H18N6S | ['[14*]c1cc(C)nc(C)n1', '[11*]S[11*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1c(C)cccc1C'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1c(C)cccc1C', ['9', '16']], ['[11*]S[11*]', '[14*]c1cc(C)nc(C)n1', ['11', '14']]] |
NC(=O)[C@@H](O)[C@H](O)c1cn(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c2ccccc12 | {
"ESOL (logS)": -8.8631356,
"LogP": 3.7162000000000015,
"Molecular Weight": 457.4080000000001,
"QED": 0.40886131001726317
} | C23H18F3N3O4 | ['[8*][C@@H](O)[C@H](O)C(N)=O', '[9*]n1cc([16*])c2ccccc21', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*][C@@H](O)[C@H](O)C(N)=O', '[9*]n1cc([16*])c2ccccc21', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])c2ccccc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cc(NC(=O)CCC(=O)N(Cc2ccccc2)C2(C(=O)NC3CCCCC3)CCCC2)no1 | {
"ESOL (logS)": -11.847874400000006,
"LogP": 4.492220000000004,
"Molecular Weight": 480.6090000000005,
"QED": 0.5501685077426466
} | C27H36N4O4 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[15*]C1([15*])CCCC1', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[15... |
Cc1cccc(C)c1-n1c(Cn2nc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)nc2cccc(F)c2c1=O | {
"ESOL (logS)": -8.108092000000003,
"LogP": 4.307540000000003,
"Molecular Weight": 535.5390000000003,
"QED": 0.354396800720253
} | C29H22FN7O3 | ['[16*]c1c(C)cccc1C', '[9*]n1c([14*])nc2cccc(F)c2c1=O', '[8*]C[8*]', '[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc2c(c1)OCO2'] | [['[8*]C[8*]', '[9*]n1nc([14*])c2c(N)ncnc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cccc(F)c2c1=O', ['8', '14']], ['[9*]n1c([14*])nc2cccc(F)c2c1=O', '[16*]c1c(C)cccc1C', ['9', '16']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
CCc1ccccc1NC(=O)COc1ccc2oc(-c3ccc(OC)cc3)cc(=O)c2c1 | {
"ESOL (logS)": -10.467281400000005,
"LogP": 5.048500000000004,
"Molecular Weight": 429.47200000000015,
"QED": 0.4448951030924697
} | C26H23NO5 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1cc(=O)c2cc([16*])ccc2o1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2cc([16*])ccc2o1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1cc(=O)c2cc([... |
N#CC(C(=O)C1CC=CC1)c1nc(-c2ccc(Cl)cc2)cs1 | {
"ESOL (logS)": -7.4764762000000005,
"LogP": 4.605980000000002,
"Molecular Weight": 328.82399999999996,
"QED": 0.7702154254438764
} | C17H13ClN2OS | ['[6*]C(=O)C([8*])C#N', '[15*]C1CC=CC1', '[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)C([8*])C#N', '[15*]C1CC=CC1', ['6', '15']], ['[6*]C(=O)C([8*])C#N', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CN(C)S(=O)(=O)NCc1cccnc1Oc1ccc(F)c(F)c1 | {
"ESOL (logS)": -7.369104,
"LogP": 2.0481,
"Molecular Weight": 343.355,
"QED": 0.8713292819640057
} | C14H15F2N3O3S | ['[5*]NS(=O)(=O)N(C)C', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[16*]c1ccc(F)c(F)c1'] | [['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]NS(=O)(=O)N(C)C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
CC(=O)NC(C)C1NCCc2c1ccc(C)c2F | {
"ESOL (logS)": -3.7706429999999993,
"LogP": 1.84552,
"Molecular Weight": 250.31699999999995,
"QED": 0.840697826646817
} | C14H19FN2O | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C(C)C1NCCc2c1ccc(C)c2F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C1NCCc2c1ccc(C)c2F', '[5*]N[5*]', ['4', '5']]] |
CC(C)NC(=O)CN1CCCN(CC(=O)NC(C)C)c2ccccc21 | {
"ESOL (logS)": -7.136094,
"LogP": 1.7523000000000004,
"Molecular Weight": 346.475,
"QED": 0.8236803122809534
} | C19H30N4O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCN([5*])c2ccccc21', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCN([5*])c2ccccc21', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCN([5*])c2ccccc21', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']]] |
Cc1ccc(CN(C(=O)c2c(F)cccc2F)C2CC(C)(C)NC(C)(C)C2)o1 | {
"ESOL (logS)": -7.992165400000004,
"LogP": 4.817820000000005,
"Molecular Weight": 390.4740000000002,
"QED": 0.8142692214018696
} | C22H28F2N2O2 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F', '[15*]C1CC(C)(C)NC(C)(C)C1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC(C)(C)NC(C)(C)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 | {
"ESOL (logS)": -19.209626,
"LogP": 5.242860000000004,
"Molecular Weight": 841.391,
"QED": 0.09993370432301735
} | C42H45ClN8O7S | ['[1*]C(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21', '[5*]N[5*]', '[4*]CCCCCCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[10*]N1C(=O)c2cccc([16*])c2C1=O', '[15*]C1CCC(=O)NC1=O'] | [['[1*]C(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[10*]N1C(=O)c2cccc([16*])c2C1=O', ['3', '16']], ['[4*]CCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCC[4*]', '[5*]N[5... |
CN(C)C(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12 | {
"ESOL (logS)": -4.814947200000001,
"LogP": 2.740900000000001,
"Molecular Weight": 327.7710000000001,
"QED": 0.72694386430666
} | C17H14ClN3O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[9*]n1nc([14*])c2ccccc2c1=O', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CC(C(=O)c1ccc(O)cc1)c1ccc(O)cc1 | {
"ESOL (logS)": -5.1751448,
"LogP": 3.084200000000001,
"Molecular Weight": 242.274,
"QED": 0.8130293096346577
} | C15H14O3 | ['[6*]C(=O)C([8*])C', '[16*]c1ccc(O)cc1', '[16*]c1ccc(O)cc1'] | [['[6*]C(=O)C([8*])C', '[16*]c1ccc(O)cc1', ['6', '16']], ['[6*]C(=O)C([8*])C', '[16*]c1ccc(O)cc1', ['8', '16']]] |
Cc1cc(NC(=O)CN(C)C(=O)Cc2c[nH]c3ccccc23)no1 | {
"ESOL (logS)": -6.4928768,
"LogP": 2.1039199999999996,
"Molecular Weight": 326.35600000000005,
"QED": 0.7509823904114062
} | C17H18N4O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
O=C1N=C(NCCCn2cc(CCNC3=NC(=O)/C(=C/c4ccc(O)cc4)S3)nn2)S/C1=C\c1ccc(O)cc1 | {
"ESOL (logS)": -11.058714200000002,
"LogP": 3.142100000000001,
"Molecular Weight": 575.6760000000003,
"QED": 0.22098088846637085
} | C27H25N7O4S2 | ['[5*]NC1=NC(=O)C(=[7*])S1', '[4*]CCC[8*]', '[9*]n1cc([14*])nn1', '[4*]CC[8*]', '[5*]NC1=NC(=O)C(=[7*])S1', '[7*]=Cc1ccc(O)cc1', '[7*]=Cc1ccc(O)cc1'] | [['[4*]CCC[8*]', '[5*]NC1=NC(=O)C(=[7*])S1', ['4', '5']], ['[4*]CC[8*]', '[5*]NC1=NC(=O)C(=[7*])S1', ['4', '5']], ['[5*]NC1=NC(=O)C(=[7*])S1', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[5*]NC1=NC(=O)C(=[7*])S1', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[4*]CCC[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]CC[8*]', '[9*]n1cc([14*... |
O=C(NCc1ccc(F)cc1)c1cc2c(s1)CS(=O)(=O)C2 | {
"ESOL (logS)": -5.1621212,
"LogP": 2.2455999999999996,
"Molecular Weight": 325.3860000000001,
"QED": 0.9412324774493759
} | C14H12FNO3S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[14*]c1cc2c(s1)CS(=O)(=O)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(s1)CS(=O)(=O)C2', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1ccccc1C(CNC(=O)Cc1cccs1)OC | {
"ESOL (logS)": -8.3494268,
"LogP": 2.8031000000000015,
"Molecular Weight": 305.399,
"QED": 0.8554484110038026
} | C16H19NO3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCNc1cc2c(nn1)CCN(C(=O)c1ccc(-c3cnco3)cc1)C2 | {
"ESOL (logS)": -6.244239800000001,
"LogP": 2.7619000000000007,
"Molecular Weight": 349.39400000000006,
"QED": 0.7795945472972224
} | C19H19N5O2 | ['[4*]CC', '[5*]N[5*]', '[5*]N1CCc2nnc([14*])cc2C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cnco1'] | [['[1*]C([6*])=O', '[5*]N1CCc2nnc([14*])cc2C1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2nnc([14*])cc2C1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cnco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1 | {
"ESOL (logS)": -12.296603000000005,
"LogP": 6.018700000000006,
"Molecular Weight": 689.8100000000002,
"QED": 0.23534326074659076
} | C37H47N5O8 | ['[10*]N1C[C@H](C)[C@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=O', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[8*][C@H](C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@H]([13*])OCCCC[C@H... |
CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2nccn2C)cc1 | {
"ESOL (logS)": -11.253116400000001,
"LogP": 2.1524,
"Molecular Weight": 545.6620000000001,
"QED": 0.4142222627703406
} | C26H35N5O6S | ['[8*]CC', '[13*][C@@H]1OCC(=O)[C@H]1[15*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1(C)CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1nccn1C'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1nccn1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[13*][C@@H]1OCC(=O)[C@H]1[15*]', ['5', '... |
O=C(O)C[C@H](NC(=O)c1cccn2c(/C=C/C3CCNCC3)nnc12)c1cccnc1 | {
"ESOL (logS)": -8.2791596,
"LogP": 2.0828999999999995,
"Molecular Weight": 420.4730000000002,
"QED": 0.5349326935365657
} | C22H24N6O3 | ['[4*][C@H]([8*])CC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[7*]=Cc1nnc2c([16*])cccn12', '[7*]=CC1CCNCC1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[7*]=Cc1nnc2c([16*])cccn12', ['6', '16']], ['[7*]=Cc1nnc2c([16*])cccn12', '[7*]=CC1CCNCC1', ['7', '7']], ['[4*][C@H]([8*])CC(=O)O', '[16*]c1cccnc1', ['8', '16']]] |
CCOc1ccc(C(=O)NCCCn2ncccc2=O)nn1 | {
"ESOL (logS)": -6.531419399999999,
"LogP": 0.25209999999999977,
"Molecular Weight": 303.322,
"QED": 0.7362294805619392
} | C14H17N5O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc([14*])nn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ncccc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1ncccc1=O', ['8', '9']]] |
CC(C)OC(=O)C(C)CNC(=O)Nc1cnn(-c2ccccc2F)c1 | {
"ESOL (logS)": -7.691921600000001,
"LogP": 2.720600000000001,
"Molecular Weight": 348.37800000000004,
"QED": 0.786219161235246
} | C17H21FN4O3 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C(C)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1F', ['... |
O=C1CCC2(CCC(NCc3ccoc3)CC2)N1 | {
"ESOL (logS)": -4.504799199999999,
"LogP": 1.9606,
"Molecular Weight": 248.326,
"QED": 0.8594440035427445
} | C14H20N2O2 | ['[15*]C1CCC2(CCC(=O)N2)CC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC2(CCC(=O)N2)CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
Nc1oc(C(F)(F)F)cc1C(=O)c1cccnc1 | {
"ESOL (logS)": -4.157492599999999,
"LogP": 2.5066000000000006,
"Molecular Weight": 256.183,
"QED": 0.8379487543183737
} | C11H7F3N2O2 | ['[14*]c1cc([16*])c(N)o1', '[8*]C(F)(F)F', '[6*]C([6*])=O', '[16*]c1cccnc1'] | [['[6*]C([6*])=O', '[14*]c1cc([16*])c(N)o1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])c(N)o1', ['8', '14']]] |
CC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2 | {
"ESOL (logS)": -10.054859000000006,
"LogP": 7.359000000000008,
"Molecular Weight": 475.59500000000014,
"QED": 0.48572403075405024
} | C28H36F3NO2 | ['[8*]C(C)C', '[14*]c1nc2c(c([16*])c1[16*])[C@@H](O)CC(C)(C)C2', '[15*]C1CCCCC1', '[8*]C([8*])O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[8*]C(C)C', '[14*]c1nc2c(c([16*])c1[16*])[C@@H](O)CC(C)(C)C2', ['8', '14']], ['[8*]C([8*])O', '[14*]c1nc2c(c([16*])c1[16*])[C@@H](O)CC(C)(C)C2', ['8', '16']], ['[8*]C([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*]C1CCCCC1', '[14*]c1nc2c(c([16*])c1[16*])[... |
CCN(CC)CC(=O)NC1CCc2ccccc21 | {
"ESOL (logS)": -6.2124918000000005,
"LogP": 2.1319,
"Molecular Weight": 246.35399999999998,
"QED": 0.8629435292585252
} | C15H22N2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]NC1CCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]NC1CCc2ccccc21', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']]] |
CC(C)(C)C(=O)N1CCN(Cc2ccc(F)cc2F)CC1 | {
"ESOL (logS)": -4.698151200000001,
"LogP": 2.655100000000001,
"Molecular Weight": 296.36100000000005,
"QED": 0.8374630199038245
} | C16H22F2N2O | ['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CCCCCC(/C=N/NC(=O)c1ccccc1O)=C\c1ccccc1 | {
"ESOL (logS)": -10.522068000000003,
"LogP": 4.7717000000000045,
"Molecular Weight": 336.43500000000006,
"QED": 0.41417559213375993
} | C21H24N2O2 | ['[6*]C(=O)N/N=C/C(=[7*])CCCCC', '[16*]c1ccccc1O', '[7*]=Cc1ccccc1'] | [['[6*]C(=O)N/N=C/C(=[7*])CCCCC', '[16*]c1ccccc1O', ['6', '16']], ['[6*]C(=O)N/N=C/C(=[7*])CCCCC', '[7*]=Cc1ccccc1', ['7', '7']]] |
CCc1cnc(COC(=O)c2cc(C(C)=O)cn2C)s1 | {
"ESOL (logS)": -6.5969000000000015,
"LogP": 2.603600000000001,
"Molecular Weight": 292.36,
"QED": 0.6275361179597314
} | C14H16N2O3S | ['[8*]CC', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])cn1C', ['6', '16']], ['[8*]CC', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']]] |
CC(CCN1CCOCC1)NC(=O)c1scnc1C1CC1 | {
"ESOL (logS)": -6.97499,
"LogP": 1.861099999999999,
"Molecular Weight": 309.4350000000001,
"QED": 0.871325795685044
} | C15H23N3O2S | ['[4*]CCC([4*])C', '[5*]N1CCOCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CSc1nnc(NC(=O)c2ccc(Cl)cc2)s1 | {
"ESOL (logS)": -5.430233200000001,
"LogP": 3.165700000000001,
"Molecular Weight": 285.781,
"QED": 0.6950980569873868
} | C10H8ClN3OS2 | ['[11*]SC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[11*]SC', '[14*]c1nnc([14*])s1', ['11', '14']]] |
O=S1(=O)CCCCN1c1ccc2c(c1)NCCC2 | {
"ESOL (logS)": -3.2115302000000003,
"LogP": 1.9747,
"Molecular Weight": 266.36600000000004,
"QED": 0.8452410213614309
} | C13H18N2O2S | ['[5*]N1CCCCS1(=O)=O', '[16*]c1ccc2c(c1)NCCC2'] | [['[5*]N1CCCCS1(=O)=O', '[16*]c1ccc2c(c1)NCCC2', ['5', '16']]] |
Cc1nnc(N2CCCC(c3nnc4ccccn34)C2)c(C#N)c1C | {
"ESOL (logS)": -4.431920400000002,
"LogP": 2.391820000000001,
"Molecular Weight": 333.39900000000017,
"QED": 0.7159107431344881
} | C18H19N7 | ['[14*]c1nnc(C)c(C)c1C#N', '[5*]N1CCCC([15*])C1', '[14*]c1nnc2ccccn12'] | [['[5*]N1CCCC([15*])C1', '[14*]c1nnc(C)c(C)c1C#N', ['5', '14']], ['[14*]c1nnc2ccccn12', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CCc1nnsc1C(=O)N1CCCC(C(=O)N(C)C)C1 | {
"ESOL (logS)": -4.2234222,
"LogP": 1.0409,
"Molecular Weight": 296.396,
"QED": 0.8357048420488397
} | C13H20N4O2S | ['[8*]CC', '[14*]c1nnsc1[14*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nnsc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[8*]CC', '[14*]c1nnsc1[14*]', ['8', '14']]] |
Cn1nc(CC(C)(C)C)cc1NC(=O)CNC(=O)c1ccccc1 | {
"ESOL (logS)": -6.6778152,
"LogP": 2.3772,
"Molecular Weight": 328.41600000000005,
"QED": 0.8845820074310051
} | C18H24N4O2 | ['[14*]c1cc([14*])n(C)n1', '[8*]CC(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CC(C)(C)C', '[14*]c1cc([14*])n(C)n1', ['8', '14']]] |
O=C(NCCc1ccoc1)C1(c2cccs2)CCCC1 | {
"ESOL (logS)": -7.282714000000002,
"LogP": 3.511800000000002,
"Molecular Weight": 289.4000000000001,
"QED": 0.9149004968567818
} | C16H19NO2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccoc1', '[15*]C1([15*])CCCC1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccoc1', ['8', '16']], ['[14*]c1cccs1', '[15*]C1([15*])CCCC1', ['14', '15']]] |
Cn1c(=O)[nH]c2cc(C(=O)OCCNC(=O)c3ccncc3)ccc21 | {
"ESOL (logS)": -5.6565938,
"LogP": 0.8483999999999998,
"Molecular Weight": 340.339,
"QED": 0.528924920041995
} | C17H16N4O4 | ['[16*]c1ccc2c(c1)[nH]c(=O)n2C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)[nH]c(=O)n2C', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
Cc1oncc1C(=O)N1CCC(C(=O)NCCC(C)C)CC1 | {
"ESOL (logS)": -6.374280400000001,
"LogP": 1.99752,
"Molecular Weight": 307.39400000000006,
"QED": 0.9024691718403092
} | C16H25N3O3 | ['[16*]c1cnoc1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cnoc1C', ['6', '16']]] |
COc1cc(C(=O)N2CCO[C@@](CCN3CCC4(CC3)c3ccccc3C[S@@+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC | {
"ESOL (logS)": -13.274089800000004,
"LogP": 6.030800000000007,
"Molecular Weight": 673.659,
"QED": 0.27031654068580435
} | C34H38Cl2N2O6S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCOC([13*])([13*])C1', '[4*]CC[8*]', '[5*]N1CCC2(CC1)c1ccccc1C[S@@+]2[O-]', '[16*]c1ccc(Cl)c(Cl)c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])([13*])C1', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCC2(CC1)c1ccccc1C[S@@+]2[O-]', ['4', '5']], ['... |
CC(CO)(CO)NC(=O)Cc1cc(F)ccc1Br | {
"ESOL (logS)": -5.7528056,
"LogP": 0.9901999999999997,
"Molecular Weight": 320.158,
"QED": 0.7577681364426762
} | C12H15BrFNO3 | ['[4*]C(C)(CO)CO', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cc(F)ccc1Br'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(CO)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cc(F)ccc1Br', ['8', '16']]] |
C=CC(=O)N1CCC[C@@H](NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)C1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.568597200000003,
"LogP": 3.5089000000000006,
"Molecular Weight": 550.3210000000004,
"QED": 0.41980316833690373
} | C21H20Cl2F3N5O5 | ['[1*]C(=O)C=C', '[5*]N1CCC[C@@H]([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)C=C', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC[C@@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '14']], ['[1*]C([... |
O=C(O)c1ccc(S(=O)(=O)N(CCCc2ccccc2)Cc2ccccc2)cc1 | {
"ESOL (logS)": -11.426298400000004,
"LogP": 4.2085000000000035,
"Molecular Weight": 409.50700000000006,
"QED": 0.5745004693939996
} | C23H23NO4S | ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(=O)c(C(=O)O)cn1-c1ccc(C(C)C)cc1 | {
"ESOL (logS)": -5.347696800000001,
"LogP": 2.9675200000000013,
"Molecular Weight": 271.316,
"QED": 0.9332268748022797
} | C16H17NO3 | ['[9*]n1cc([16*])c(=O)cc1C', '[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)cc1C', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cc([16*])c(=O)cc1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1ccc(SCc2nccn2C(F)F)nc1 | {
"ESOL (logS)": -6.1813862,
"LogP": 3.2739200000000013,
"Molecular Weight": 255.293,
"QED": 0.7854658125170567
} | C11H11F2N3S | ['[14*]c1ccc(C)cn1', '[11*]S[11*]', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(F)F'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccc(C)cn1', ['11', '14']]] |
COc1ccc2oc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1 | {
"ESOL (logS)": -10.227623800000002,
"LogP": 5.887600000000003,
"Molecular Weight": 424.9090000000001,
"QED": 0.390916008486854
} | C22H17ClN2O3S | ['[3*]OC', '[14*]c1nc2cc([16*])ccc2o1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2cc([16*])ccc2o1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']], ['[14*]c1nc2cc([16*])ccc2o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCCCNCc1cccc(Cl)c1.Cl | {
"ESOL (logS)": -7.160299000000002,
"LogP": 3.6515000000000026,
"Molecular Weight": 234.17,
"QED": 0.7665257472873145
} | C11H17Cl2N | ['[4*]CCCC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', 'Cl'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COCC(=O)N1CCC2(C1)c1ccccc1S(=O)(=O)N2C | {
"ESOL (logS)": -3.228986,
"LogP": 0.39470000000000005,
"Molecular Weight": 310.37500000000006,
"QED": 0.7926409914038688
} | C14H18N2O4S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCC2(C1)c1ccccc1S(=O)(=O)N2C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC2(C1)c1ccccc1S(=O)(=O)N2C', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']]] |
CN(CC(=O)NCc1cn[nH]c1)c1ccc(Cl)cn1 | {
"ESOL (logS)": -5.6410732,
"LogP": 1.2106999999999999,
"Molecular Weight": 279.731,
"QED": 0.8627584669546502
} | C12H14ClN5O | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cn[nH]c1', '[14*]c1ccc(Cl)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cn[nH]c1', ['8', '16']]] |
C(=C/c1ccccc1)\CN1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -12.693464800000005,
"LogP": 4.574400000000004,
"Molecular Weight": 478.6440000000001,
"QED": 0.3341135286806454
} | C30H34N6 | ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]CCC[8*]', '[9*]n1nnnc1[14*]', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CC=[7*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[16*]c1ccccc1', '[7*]=Cc1ccccc1', ['7', '7']], ['[4*]CCC[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])[... |
COC(=O)N1CCC(NC(=O)c2cc(-c3ccccc3F)on2)CC1 | {
"ESOL (logS)": -5.355564200000001,
"LogP": 2.4413,
"Molecular Weight": 347.3460000000001,
"QED": 0.9217609943479375
} | C17H18FN3O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1F', ['14', '16']]] |
COCc1ccc(CNC(=O)c2ccc(N(C)C)nc2)cc1 | {
"ESOL (logS)": -7.2072388,
"LogP": 2.224,
"Molecular Weight": 299.37399999999997,
"QED": 0.8884395461070465
} | C17H21N3O2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.