smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(CC(F)(F)F)C(=O)COc1cccc(F)c1 | {
"ESOL (logS)": -5.7141532,
"LogP": 2.2252,
"Molecular Weight": 265.20599999999996,
"QED": 0.7811807674913694
} | C11H11F4NO2 | ['[5*]N([5*])C', '[4*]CC(F)(F)F', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[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(F)c1', ['3', '16']], ['[4*]CC(F)(F)F', '[5*]N([5*])C', ['4', '5']]] |
CN(Cc1ccsc1)C(=O)C1CCCN1C(=O)Nc1ccccc1 | {
"ESOL (logS)": -6.809292400000002,
"LogP": 3.4030000000000022,
"Molecular Weight": 343.45199999999994,
"QED": 0.9248782841306168
} | C18H21N3O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccsc1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['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']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '... |
C=CC(=O)Nc1cnn(Cc2ccccc2)c1 | {
"ESOL (logS)": -5.2402724,
"LogP": 2.0559,
"Molecular Weight": 227.26700000000002,
"QED": 0.812518435251393
} | C13H13N3O | ['[1*]C(=O)C=C', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(CNCC(O)c1ccc(O)c(CO)c1)CNCC(O)c1ccc(O)c(CO)c1 | {
"ESOL (logS)": -11.022628599999999,
"LogP": 1.0547999999999997,
"Molecular Weight": 434.53300000000013,
"QED": 0.2474860588719081
} | C23H34N2O6 | ['[4*]CC(C)(C)C[4*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(O)c([16*])c1', '[8*]CO', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(O)c([16*])c1', '[8*]CO'] | [['[4*]CC(C)(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*]CO', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[4*]CC([8*])O', '[16*]... |
CSc1nc(N)nc2c1ncn2CC(=O)NCc1ccc2[nH]ccc2c1 | {
"ESOL (logS)": -6.3728186,
"LogP": 1.9280999999999995,
"Molecular Weight": 367.4380000000001,
"QED": 0.366723132091155
} | C17H17N7OS | ['[11*]SC', '[9*]n1cnc2c([14*])nc(N)nc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2[nH]ccc2c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c([14*])nc(N)nc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc2[nH]ccc2c1', ['8', '16']], ['[11*]SC', '[9*]n1cnc2c([14*])nc(N)nc21', ['11', '14']]] |
Cc1nc(CN2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cs1 | {
"ESOL (logS)": -6.3480652000000015,
"LogP": 3.7070200000000026,
"Molecular Weight": 357.5230000000001,
"QED": 0.8401746744987539
} | C20H27N3OS | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NN1CCC2(CCCC2)C1 | {
"ESOL (logS)": -8.725282600000003,
"LogP": 2.6005000000000003,
"Molecular Weight": 407.89800000000037,
"QED": 0.6448661324057582
} | C20H26ClN3O4 | ['[4*]C(CCC(=O)O)C(=O)NN1CCC2(CCCC2)C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CCC(=O)O)C(=O)NN1CCC2(CCCC2)C1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']]] |
CCC(Sc1ccccn1)C(=O)Nc1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -8.05619,
"LogP": 3.499200000000002,
"Molecular Weight": 317.37000000000006,
"QED": 0.5004935175394185
} | C15H15N3O3S | ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', '[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
CC(=O)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -10.946832400000009,
"LogP": 7.96940000000001,
"Molecular Weight": 546.7920000000005,
"QED": 0.3594000842268119
} | C36H50O4 | ['[6*]C(C)=O', '[15*][C@@H]1CC[C@]2([15*])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[6*]C(C)=O', '[15*][C@@H]1CC[C@]2([15*])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1CC[C@]2([15*])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[... |
Cc1sc2nc(-c3cccnc3)nc(NCCOCCO)c2c1C | {
"ESOL (logS)": -8.3198202,
"LogP": 2.790940000000001,
"Molecular Weight": 344.44000000000017,
"QED": 0.6416738418130113
} | C17H20N4O2S | ['[14*]c1nc([14*])c2c(C)c(C)sc2n1', '[16*]c1cccnc1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(C)c(C)sc2n1', ['5', '14']], ['[14*]c1nc([14*])c2c(C)c(C)sc2n1', '[16*]c1cccnc1', ['14', '16']]] |
N#Cc1c(N2CCCC2)nc(-c2ccco2)c2c1CCCC2 | {
"ESOL (logS)": -5.201030400000002,
"LogP": 3.692280000000002,
"Molecular Weight": 293.3700000000001,
"QED": 0.8470061456542556
} | C18H19N3O | ['[14*]c1nc([14*])c2c(c1C#N)CCCC2', '[5*]N1CCCC1', '[14*]c1ccco1'] | [['[5*]N1CCCC1', '[14*]c1nc([14*])c2c(c1C#N)CCCC2', ['5', '14']], ['[14*]c1nc([14*])c2c(c1C#N)CCCC2', '[14*]c1ccco1', ['14', '14']]] |
COCCN1CC(C(=O)NC2CCCCC2)CC1=O | {
"ESOL (logS)": -5.5258394,
"LogP": 0.9301999999999999,
"Molecular Weight": 268.3569999999999,
"QED": 0.8067253040624549
} | C14H24N2O3 | ['[3*]OC', '[4*]CC[8*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[4*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
CNc1cccc2c1ccc1[nH]c3ccc(OC)cc3c12.I | {
"ESOL (logS)": -6.802194200000002,
"LogP": 5.1426000000000025,
"Molecular Weight": 404.25100000000003,
"QED": 0.45413502070363854
} | C18H17IN2O | ['[5*]NC', '[16*]c1ccc2[nH]c3ccc4c([16*])cccc4c3c2c1', '[3*]OC', 'I'] | [['[3*]OC', '[16*]c1ccc2[nH]c3ccc4c([16*])cccc4c3c2c1', ['3', '16']], ['[5*]NC', '[16*]c1ccc2[nH]c3ccc4c([16*])cccc4c3c2c1', ['5', '16']]] |
Nc1nncc(-c2ccc(F)c(F)c2)c1C(=O)NC1CC1 | {
"ESOL (logS)": -4.6582986,
"LogP": 1.8961999999999999,
"Molecular Weight": 290.273,
"QED": 0.9042743231151739
} | C14H12F2N4O | ['[16*]c1cnnc(N)c1[16*]', '[16*]c1ccc(F)c(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cnnc(N)c1[16*]', ['6', '16']], ['[16*]c1cnnc(N)c1[16*]', '[16*]c1ccc(F)c(F)c1', ['16', '16']]] |
COc1cccc(C(CNC(=O)NCc2ccccc2)OC)c1 | {
"ESOL (logS)": -8.454910000000002,
"LogP": 2.882100000000001,
"Molecular Weight": 314.38500000000005,
"QED": 0.8259493985115306
} | C18H22N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[16*]c1cccc([16*])c1', ['8', ... |
Cl.O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CN(C(=O)CCN2CCOCC2)C/C1=C\c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -10.921962400000005,
"LogP": 6.322600000000005,
"Molecular Weight": 590.7620000000004,
"QED": 0.38259579144831496
} | C26H25Cl5N2O3 | ['Cl', '[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[7*]=Cc1ccc(Cl)c(Cl)c1', '[1*]C(=O)CC[4*]', '[5*]N1CCOCC1', '[7*]=Cc1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CC(=[7*])C(=O)C(=[7*])C1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[7*]=Cc1ccc(Cl)c(Cl)c1', ['7', '7']], ['[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[7*]=Cc1ccc(Cl)c(Cl)c1', ['7', '7']]] |
CCn1nccc1CNc1ccn(-c2ncccc2Cl)n1 | {
"ESOL (logS)": -6.687163800000001,
"LogP": 2.749200000000001,
"Molecular Weight": 302.769,
"QED": 0.7870454546060391
} | C14H15ClN6 | ['[8*]CC', '[9*]n1nccc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[8*]CC', '[9*]n1nccc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nccc1[14*]', ['8', '14']], ['[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', ['9', '14']]] |
CCCCNC(=O)c1cc(CCC)sc1N | {
"ESOL (logS)": -7.212307399999999,
"LogP": 2.8127000000000004,
"Molecular Weight": 240.37199999999993,
"QED": 0.7512005481207753
} | C12H20N2OS | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c(N)s1', '[8*]CCC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(N)s1', ['6', '16']], ['[8*]CCC', '[14*]c1cc([16*])c(N)s1', ['8', '14']]] |
COCCNC(=O)NCc1cccc(N2CCCCC2=O)c1 | {
"ESOL (logS)": -6.882276599999999,
"LogP": 1.6490999999999991,
"Molecular Weight": 305.37800000000004,
"QED": 0.7851287471933294
} | C16H23N3O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[10*]N1CCCCC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1CCCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
Cc1ccc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)cc1NC(=O)NCC(C)C | {
"ESOL (logS)": -7.8853332000000025,
"LogP": 4.305900000000003,
"Molecular Weight": 446.5510000000001,
"QED": 0.7318738115317368
} | C26H30N4O3 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCc1cc(C#N)ccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCc1cc(C#N)ccc12', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
CC(C)(C)NC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.025040799999999,
"LogP": 1.8935000000000002,
"Molecular Weight": 328.409,
"QED": 0.9213275509509791
} | C15H21FN2O3S | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.5129488,
"LogP": 3.1560200000000007,
"Molecular Weight": 320.751,
"QED": 0.9088398846392483
} | C16H14ClFN2O2 | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[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*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
C[C@@H](SCC1=NC(=O)C2=C(c3ccccc3)CSC2=N1)C(=O)Nc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -9.166826200000003,
"LogP": 4.013300000000002,
"Molecular Weight": 465.5560000000002,
"QED": 0.6933821138817453
} | C23H19N3O4S2 | ['[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', '[4*]CC1=NC(=O)C2=C(c3ccccc3)CSC2=N1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]CC1=NC(=O)C2=C(c3ccccc3)CSC2=N1', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']]] |
CC(C)Oc1ccc(CNC(=O)C2CCN(C(=O)C3CC3)CC2)cn1 | {
"ESOL (logS)": -7.4359146,
"LogP": 2.1335999999999995,
"Molecular Weight": 345.44300000000015,
"QED": 0.8572984206946186
} | C19H27N3O3 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['... |
Cc1csc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)n1 | {
"ESOL (logS)": -8.122372200000001,
"LogP": 2.972220000000001,
"Molecular Weight": 413.5280000000002,
"QED": 0.5252253245474979
} | C19H19N5O2S2 | ['[14*]c1nc(C)cs1', '[11*]S[11*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', '[8*]CCC[8*]', '[16*]c1ccccc1'] | [['[8*]CCC[8*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['8', '9']], ['[8*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['11', '14']]] |
CC1(C)Cc2ccccc2C(COc2ccccc2)=N1.Cl | {
"ESOL (logS)": -6.515321400000002,
"LogP": 4.311200000000004,
"Molecular Weight": 301.81699999999995,
"QED": 0.827531379630138
} | C18H20ClNO | ['[4*]CC1=NC(C)(C)Cc2ccccc21', '[3*]O[3*]', '[16*]c1ccccc1', 'Cl'] | [['[3*]O[3*]', '[4*]CC1=NC(C)(C)Cc2ccccc21', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
CNc1nc2c(nc(NC)c3ncn(C)c32)s1 | {
"ESOL (logS)": -3.3122349999999994,
"LogP": 1.6614,
"Molecular Weight": 248.315,
"QED": 0.7216472881035741
} | C10H12N6S | ['[5*]NC', '[14*]c1nc2c(nc([14*])c3ncn(C)c32)s1', '[5*]NC'] | [['[5*]NC', '[14*]c1nc2c(nc([14*])c3ncn(C)c32)s1', ['5', '14']], ['[5*]NC', '[14*]c1nc2c(nc([14*])c3ncn(C)c32)s1', ['5', '14']]] |
Cc1nc(N2CCCC(CCC(N)=O)C2)nc(C)c1CC(C)C | {
"ESOL (logS)": -7.6720022000000005,
"LogP": 2.7738400000000007,
"Molecular Weight": 318.46500000000003,
"QED": 0.8751547479054468
} | C18H30N4O | ['[14*]c1nc(C)c([16*])c(C)n1', '[5*]N1CCCC([15*])C1', '[8*]CCC(N)=O', '[8*]CC(C)C'] | [['[5*]N1CCCC([15*])C1', '[14*]c1nc(C)c([16*])c(C)n1', ['5', '14']], ['[8*]CCC(N)=O', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[8*]CC(C)C', '[14*]c1nc(C)c([16*])c(C)n1', ['8', '16']]] |
N#Cc1ccc2[nH]c(NCCN3CCOCC3)nc2c1 | {
"ESOL (logS)": -4.762777199999999,
"LogP": 1.1786799999999995,
"Molecular Weight": 271.32399999999996,
"QED": 0.8728438167127626
} | C14H17N5O | ['[14*]c1nc2cc(C#N)ccc2[nH]1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc(C#N)ccc2[nH]1', ['5', '14']]] |
CCOCc1ccccc1NC(=O)N1CCC(O)(C(F)(F)F)C1 | {
"ESOL (logS)": -6.2654794,
"LogP": 2.7541,
"Molecular Weight": 332.322,
"QED": 0.8911656239216532
} | C15H19F3N2O3 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])(O)C1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])(O)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[5*]N1CCC([15*])(O)C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ... |
CCOC(=O)c1c(NC(=O)c2ccccn2)sc(C)c1C | {
"ESOL (logS)": -6.300132400000002,
"LogP": 3.1889400000000014,
"Molecular Weight": 304.3710000000001,
"QED": 0.8808080172388068
} | C15H16N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', ['6', '16']]] |
COc1ccc(Cn2c(=O)n(C3OC(CO)[C@@H](O)[C@H]3O)c3nc(N)nc(O)c32)cc1 | {
"ESOL (logS)": -4.104238800000002,
"LogP": -1.4507999999999988,
"Molecular Weight": 419.3940000000002,
"QED": 0.32844078534073523
} | C18H21N5O7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c(=O)n([9*])c2c(O)nc(N)nc21', '[13*]C1OC([13*])[C@H](O)[C@@H]1O', '[8*]CO'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(=O)n([9*])c2c(O)nc(N)nc21', ['8', '9']], ['[8*]CO', '[13*]C1OC([13*])[C@H](O)[C@@H]1O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c(=O)n([9*])c2c(O)nc(N)nc21', '[13*]C1OC([13*])[C@H](O)[C@@H]1O', ['9', '13']]] |
Cc1cccc(-n2c(-c3ccccc3)nn(CC(=O)NC3CCCCC3)c2=S)c1 | {
"ESOL (logS)": -8.706035300000003,
"LogP": 4.8276100000000035,
"Molecular Weight": 406.55500000000023,
"QED": 0.6177542565710151
} | C23H26N4OS | ['[16*]c1cccc(C)c1', '[9*]n1nc([14*])n([9*])c1=S', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])n([9*])c1=S', ['8', '9']], ['[9*]n1nc([14*])n([9*])c1=S', '[16*]c1cccc(C)c1', ['9', '16']], ['[9*]n1nc([14*])n([9*])c1=S', '[16*]c1ccccc1', ['14', '16']]] |
O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CN(CC4CCOCC4)CCO3)C2)cn1 | {
"ESOL (logS)": -6.664880400000004,
"LogP": 2.841000000000001,
"Molecular Weight": 560.4920000000004,
"QED": 0.533476356472753
} | C22H30F6N4O6 | ['O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F', '[14*]c1cnccn1', '[5*]N1CCCC2(C1)CN([5*])CCO2', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCCC2(C1)CN([5*])CCO2', ['4', '5']], ['[5*]N1CCCC2(C1)CN([5*])CCO2', '[14*]c1cnccn1', ['5', '14']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
c1ccc(-c2nnc(SCc3nnc(-c4ccco4)o3)o2)cc1 | {
"ESOL (logS)": -7.348586400000002,
"LogP": 3.6719000000000017,
"Molecular Weight": 326.33700000000005,
"QED": 0.5129747586124696
} | C15H10N4O3S | ['[16*]c1ccccc1', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[14*]c1ccco1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(C)n(C2CN(c3ncccc3C#N)C2)n1 | {
"ESOL (logS)": -3.7121054,
"LogP": 1.82792,
"Molecular Weight": 253.30900000000003,
"QED": 0.8189234968608218
} | C14H15N5 | ['[9*]n1nc(C)cc1C', '[5*]N1CC([15*])C1', '[14*]c1ncccc1C#N'] | [['[5*]N1CC([15*])C1', '[14*]c1ncccc1C#N', ['5', '14']], ['[9*]n1nc(C)cc1C', '[5*]N1CC([15*])C1', ['9', '15']]] |
COCCN1CCC2(C1)c1ccccc1S(=O)(=O)N2C | {
"ESOL (logS)": -4.1805334,
"LogP": 0.8680999999999999,
"Molecular Weight": 296.39200000000005,
"QED": 0.830277111799276
} | C14H20N2O3S | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCC2(C1)c1ccccc1S(=O)(=O)N2C'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCC2(C1)c1ccccc1S(=O)(=O)N2C', ['4', '5']]] |
Cn1ccnc1S(=O)(=O)Cc1csc(-c2ccco2)n1 | {
"ESOL (logS)": -5.585721400000001,
"LogP": 2.1105,
"Molecular Weight": 309.372,
"QED": 0.7373252549198882
} | C12H11N3O3S2 | ['[8*]CS(=O)(=O)c1nccn1C', '[14*]c1csc([14*])n1', '[14*]c1ccco1'] | [['[8*]CS(=O)(=O)c1nccn1C', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
COc1ccc(-c2nc(C(=O)Nc3cc(OC)ccn3)cs2)cc1 | {
"ESOL (logS)": -7.383628400000002,
"LogP": 3.4746000000000015,
"Molecular Weight": 341.392,
"QED": 0.7690297949342799
} | C17H15N3O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nc(=O)c2nnn(CC3CCCN(C(=O)c4ccco4)C3)c2[nH]1 | {
"ESOL (logS)": -4.2647303999999995,
"LogP": 0.968419999999999,
"Molecular Weight": 342.35900000000004,
"QED": 0.7592483508152993
} | C16H18N6O3 | ['[9*]n1nnc2c(=O)nc(C)[nH]c21', '[8*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nnc2c(=O)nc(C)[nH]c21', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
Cc1csc(NC(=O)c2cc(Sc3nncn3C)ccc2Sc2ccc(F)cc2)n1 | {
"ESOL (logS)": -9.845508800000001,
"LogP": 5.273820000000002,
"Molecular Weight": 457.58100000000013,
"QED": 0.42502885096374693
} | C20H16FN5OS3 | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[11*]S[11*]', '[14*]c1nncn1C', '[11*]S[11*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])c([16*])c1', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])c([16*])c1', ['11', '... |
COc1cccc(Cc2cc(-c3cccs3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1 | {
"ESOL (logS)": -9.855579200000003,
"LogP": 3.9386000000000028,
"Molecular Weight": 475.5260000000003,
"QED": 0.43543583526260216
} | C25H21N3O5S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1nc([14*])cc([16*])c1=O', '[14*]c1cccs1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '16']... |
COc1ccc(-c2cnnc(NCCC3CCCCO3)n2)c(OC)c1 | {
"ESOL (logS)": -8.471320000000002,
"LogP": 2.9269000000000016,
"Molecular Weight": 344.4150000000001,
"QED": 0.8270805056295255
} | C18H24N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cnnc([14*])n1', '[5*]N[5*]', '[4*]CC[8*]', '[13*]C1CCCCO1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnnc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[13*]C1CCCCO1', ['8', '13']], ['[14*]c1cnnc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']... |
COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 | {
"ESOL (logS)": -7.920772400000001,
"LogP": 3.3141000000000016,
"Molecular Weight": 314.33700000000005,
"QED": 0.6543551223607273
} | C18H18O5 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[16*]c1cc([16*])c([16*])c(O)c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc([16*])c([16*])c(O)c1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
Cc1cc(C)cc(NC(=O)CN2CC[NH+](CC(=O)NCc3ccccc3)CC2)c1 | {
"ESOL (logS)": -7.554336600000002,
"LogP": 0.7588400000000022,
"Molecular Weight": 395.5270000000001,
"QED": 0.6485710154110023
} | C23H31N4O2+ | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1... |
CCS(=O)(=O)c1ccc(Cl)c(C(=O)NC(C2CC2)C2CC2)c1 | {
"ESOL (logS)": -8.058292000000002,
"LogP": 3.0520000000000014,
"Molecular Weight": 341.8600000000002,
"QED": 0.8645262666707567
} | C16H20ClNO3S | ['[16*]c1cc(S(=O)(=O)CC)ccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(S(=O)(=O)CC)ccc1Cl', ['6', '16']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']]] |
O=C(CCCCCCc1ccccc1)c1nc(I)co1 | {
"ESOL (logS)": -10.870732800000003,
"LogP": 4.655100000000004,
"Molecular Weight": 383.22900000000004,
"QED": 0.37854917764674473
} | C16H18INO2 | ['[6*]C(=O)CCCCCC[8*]', '[16*]c1ccccc1', '[14*]c1nc(I)co1'] | [['[6*]C(=O)CCCCCC[8*]', '[14*]c1nc(I)co1', ['6', '14']], ['[6*]C(=O)CCCCCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCCNC(=O)C1CC1)C(=O)Nc1ccccc1-c1ccccc1 | {
"ESOL (logS)": -7.2814521999999995,
"LogP": 1.9344999999999994,
"Molecular Weight": 351.40600000000006,
"QED": 0.5489311961405294
} | C20H21N3O3 | ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']],... |
NC(=O)CC1CCN(S(=O)(=O)c2cccs2)CC1 | {
"ESOL (logS)": -4.9032888,
"LogP": 1.0241999999999996,
"Molecular Weight": 288.39400000000006,
"QED": 0.8980267740902148
} | C11H16N2O3S2 | ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccs1'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(C)C)c(OC)cc2[C@H](c2ccccc2)N1 | {
"ESOL (logS)": -12.030796600000004,
"LogP": 4.998500000000004,
"Molecular Weight": 458.6680000000002,
"QED": 0.553562748723305
} | C26H38N2O3S | ['[8*]CCCC', '[13*]C1([13*])CS(=O)(=O)c2cc([16*])c([16*])cc2[C@H](c2ccccc2)N1', '[8*]CC', '[4*]C[8*]', '[5*]N[5*]', '[4*]C(C)C', '[3*]OC'] | [['[3*]OC', '[13*]C1([13*])CS(=O)(=O)c2cc([16*])c([16*])cc2[C@H](c2ccccc2)N1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[8*]CCCC', '[13*]C1([13*])CS(=O)(=O)c2cc([16*])c([16*])cc2[C@H](c2ccccc2)N1', ['8', '13']], ['[8*]CC', '[13*]C1([13*])CS(=O)(=O)c2cc([16*])c([16*... |
CCc1nc(C)cn1S(=O)(=O)c1ccc(Br)c(C)c1 | {
"ESOL (logS)": -5.853084400000001,
"LogP": 3.061840000000002,
"Molecular Weight": 343.24600000000004,
"QED": 0.8607011446736123
} | C13H15BrN2O2S | ['[8*]CC', '[14*]c1nc(C)cn1S(=O)(=O)c1ccc(Br)c(C)c1'] | [['[8*]CC', '[14*]c1nc(C)cn1S(=O)(=O)c1ccc(Br)c(C)c1', ['8', '14']]] |
Cc1cccc2nc(-c3cccc(-c4cccc(CNCCNC(=O)c5ccnn5C)c4)c3)[nH]c12.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.895072600000004,
"LogP": 5.091720000000003,
"Molecular Weight": 578.5950000000004,
"QED": 0.19021686698543738
} | C30H29F3N6O3 | ['[14*]c1nc2cccc(C)c2[nH]1', '[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccnn1C', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[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', '[14*]c1ccnn1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nc2cccc(C)c2[nH]1', '[16*]c1cccc([16*])c1',... |
CCCCC(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC | {
"ESOL (logS)": -9.0673964,
"LogP": 3.912300000000001,
"Molecular Weight": 340.427,
"QED": 0.6760678671323981
} | C19H24N4O2 | ['[8*]CC([8*])CCCC', '[16*]c1coc2nc(N)nc(N)c12', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CC([8*])CCCC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]CC([8*])CCCC', '[16*]c1coc2nc(N)nc(N)c12', ['8', '16']]] |
NC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)c2ccc(O)cc2O1 | {
"ESOL (logS)": -6.625131200000003,
"LogP": 3.225200000000002,
"Molecular Weight": 374.39600000000013,
"QED": 0.6811006021568002
} | C22H18N2O4 | ['[1*]C(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccnc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccnc1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCCC2)n1 | {
"ESOL (logS)": -7.353085600000002,
"LogP": 3.4396200000000015,
"Molecular Weight": 329.37500000000017,
"QED": 0.8795355796736563
} | C18H20FN3O2 | ['[16*]c1ccc(F)cc1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])cc([14*])n1', '[6*]C(=O)O', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1cc([16*])cc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1C', ['5', '16']], ['[6*]C(=O)O', '[14*]c1cc([16*])cc([14*])n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])cc([14*])n1', ['8', '14']]] |
CCC(Nc1nc(C)nc2onc(C)c12)c1nc(C)c(C)s1 | {
"ESOL (logS)": -6.678835000000001,
"LogP": 3.8711800000000025,
"Molecular Weight": 317.418,
"QED": 0.7868187536432037
} | C15H19N5OS | ['[4*]C([8*])CC', '[5*]N[5*]', '[14*]c1nc(C)nc2onc(C)c12', '[14*]c1nc(C)c(C)s1'] | [['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)nc2onc(C)c12', ['5', '14']], ['[4*]C([8*])CC', '[14*]c1nc(C)c(C)s1', ['8', '14']]] |
CCn1cc(NC(C)c2cccc(O)c2)ccc1=O | {
"ESOL (logS)": -5.736137200000001,
"LogP": 2.746900000000001,
"Molecular Weight": 258.321,
"QED": 0.886239323951298
} | C15H18N2O2 | ['[8*]CC', '[9*]n1cc([16*])ccc1=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccc(O)c1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])ccc1=O', ['5', '16']], ['[8*]CC', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[4*]C([8*])C', '[16*]c1cccc(O)c1', ['8', '16']]] |
CCOCC(=O)N1CCOC(c2cccnc2)C1 | {
"ESOL (logS)": -4.7291875999999995,
"LogP": 1.0179999999999998,
"Molecular Weight": 250.298,
"QED": 0.8002254910927945
} | C13H18N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCOC([13*])C1', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCOC([13*])C1', '[16*]c1cccnc1', ['13', '16']]] |
CC(C)C(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -5.902421800000003,
"LogP": 3.4173000000000027,
"Molecular Weight": 293.7940000000001,
"QED": 0.8009251974781937
} | C16H20ClNO2 | ['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
COc1ccccc1N1CCN(CCCOc2ccc3ccc(=O)[nH]c3c2)CC1.O=C(O)C(=O)O | {
"ESOL (logS)": -8.7963722,
"LogP": 2.2834,
"Molecular Weight": 483.5210000000002,
"QED": 0.34192198570426263
} | C25H29N3O7 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc2ccc(=O)[nH]c2c1', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)[nH]c2c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
COc1cc(/C=C/c2ccc(NCc3c[nH]c4ccccc34)cc2)cc(OC)c1 | {
"ESOL (logS)": -10.833357800000003,
"LogP": 5.9676000000000045,
"Molecular Weight": 384.4790000000001,
"QED": 0.3860725518181541
} | C25H24N2O2 | ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', '[7*]=Cc1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=Cc1cc([16*])cc([16*])c1', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1c[nH]c2ccccc12', ['... |
CCOC(=O)C(O)Cc1nccn1-c1ccccc1C#N | {
"ESOL (logS)": -5.609481000000001,
"LogP": 1.2104799999999998,
"Molecular Weight": 285.30300000000005,
"QED": 0.8341438020116603
} | C15H15N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(O)C[8*]', '[9*]n1ccnc1[14*]', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)C(O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C(O)C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1ccccc1C#N', ['9', '16']]] |
COCCCN(C)C(=O)NC1CCN(C(C)=O)CC1 | {
"ESOL (logS)": -5.383814200000001,
"LogP": 0.6752,
"Molecular Weight": 271.36100000000005,
"QED": 0.7478235147781558
} | C13H25N3O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
O=c1oc(-c2ccco2)nn1Cc1cccc(F)c1F | {
"ESOL (logS)": -4.9812908,
"LogP": 2.4228000000000005,
"Molecular Weight": 278.21399999999994,
"QED": 0.7378223061762732
} | C13H8F2N2O3 | ['[9*]n1nc([14*])oc1=O', '[14*]c1ccco1', '[8*]C[8*]', '[16*]c1cccc(F)c1F'] | [['[8*]C[8*]', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']], ['[9*]n1nc([14*])oc1=O', '[14*]c1ccco1', ['14', '14']]] |
C=CCn1nnnc1SCC(O)CN1CC(C)OC(C)C1 | {
"ESOL (logS)": -6.6346664,
"LogP": 0.4213,
"Molecular Weight": 313.4270000000001,
"QED": 0.5773339656090661
} | C13H23N5O2S | ['[8*]CC=C', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[4*]CC(O)C[4*]', '[5*]N1CC(C)OC(C)C1'] | [['[4*]CC(O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[4*]CC(O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1nnnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
O[C@@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)N2CCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@@H]2C1 | {
"ESOL (logS)": -14.183203800000005,
"LogP": 8.306800000000006,
"Molecular Weight": 567.7290000000003,
"QED": 0.2047909889644713
} | C39H37NO3 | ['[13*][C@@H]1C[C@@H](O)C[C@H]2c3cc([16*])c([16*])cc3CCN12', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1C[C@@H](O)C[C@H]2c3cc([16*])c([16*])cc3CCN12', ['3', '16']], ['[3*]O[3*]', '[13*][C@@H]1C[C@@H](O)C[C@H]2c3cc([16*])c([16*])cc3CCN12', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16... |
COc1ccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5ccc(O)cc5)c4)c[nH]c3n2)cc1OC | {
"ESOL (logS)": -11.428016800000004,
"LogP": 5.2725000000000035,
"Molecular Weight": 495.53900000000027,
"QED": 0.23127395212807172
} | C28H25N5O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1ncc2c([16*])c[nH]c2n1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc2c([16*])c[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5',... |
CC(C)(O)c1cc2c(n(C3CCCCC3)c1=O)CCC2 | {
"ESOL (logS)": -4.697278400000002,
"LogP": 3.069600000000002,
"Molecular Weight": 275.392,
"QED": 0.901002536386319
} | C17H25NO2 | ['[8*]C(C)(C)O', '[9*]n1c2c(cc([16*])c1=O)CCC2', '[15*]C1CCCCC1'] | [['[8*]C(C)(C)O', '[9*]n1c2c(cc([16*])c1=O)CCC2', ['8', '16']], ['[9*]n1c2c(cc([16*])c1=O)CCC2', '[15*]C1CCCCC1', ['9', '15']]] |
O=C(O)CO/N=C1\CCC23c4c5c6c7c8c-5c5c9c%10c%11c%12c%13c9c(c9c%14c%13c%13c-%12c%12c%15c%16c%17c%18c%19c(c7c-%18c(c%108)C%11C%12%17)c7c6c6c4c4c2c=9c2c%14c8c%13c%15c9c%10c%16c%19c%11c7c6c6c4c2c(c89)c6c%10%11)C53C1 | {
"ESOL (logS)": -17.3642126,
"LogP": 16.190700000000003,
"Molecular Weight": 865.8179999999995,
"QED": 0.14215802388162474
} | C66H11NO3 | ['[4*]CC(=O)O', '[3*]O/N=C1\\CCC23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c(c9c6c6c%18c9c%17c%17c%15c%15c%18c%14c%14c%12c%12c%11c8c(c8c%11c2c2c4c4c(c56)c9c5c4c4c2c2c%11c(c8%12)c%14c%18c2c4c%15c%175)C73C1)C%10C%13%16'] | [['[3*]O/N=C1\\CCC23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c(c9c6c6c%18c9c%17c%17c%15c%15c%18c%14c%14c%12c%12c%11c8c(c8c%11c2c2c4c4c(c56)c9c5c4c4c2c2c%11c(c8%12)c%14c%18c2c4c%15c%175)C73C1)C%10C%13%16', '[4*]CC(=O)O', ['3', '4']]] |
COc1cc(-c2ccc(-c3ccnc(N4CCOCC4)n3)s2)cc(OC)c1O | {
"ESOL (logS)": -7.5845714000000015,
"LogP": 3.431500000000003,
"Molecular Weight": 399.4720000000001,
"QED": 0.7042248884806996
} | C20H21N3O4S | ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', '[14*]c1ccc([14*])s1', '[14*]c1ccnc([14*])n1', '[5*]N1CCOCC1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[14*]c1ccc([14*])s1', '[14*]c1ccnc([14*])n1', ['14', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1cc([16*])c(O)c([16*])c1', ['14', '16']]] |
O=C(COc1ccc(/C=C2\SC(=S)NC2=O)cc1)Nc1ccccc1 | {
"ESOL (logS)": -7.386348000000001,
"LogP": 3.1929000000000007,
"Molecular Weight": 370.45500000000004,
"QED": 0.6249617498535134
} | C18H14N2O3S2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=S)NC1=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=S)NC1=O', ['7', '7']]] |
C[C@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl | {
"ESOL (logS)": -7.749475800000001,
"LogP": 3.722700000000003,
"Molecular Weight": 343.25399999999996,
"QED": 0.8301558517623581
} | C16H20Cl2N2O2 | ['[13*]C1([13*])OC[C@H](C)O1', '[8*]CC[8*]', '[16*]c1ccc(Cl)cc1', '[8*]C[8*]', '[9*]n1ccnc1', 'Cl'] | [['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]CC[8*]', '[13*]C1([13*])OC[C@H](C)O1', ['8', '13']], ['[8*]C[8*]', '[13*]C1([13*])OC[C@H](C)O1', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCC1CCC(NC(=O)Cc2c(C)nc(C)[nH]c2=O)CC1 | {
"ESOL (logS)": -5.5456202,
"LogP": 2.01424,
"Molecular Weight": 291.3950000000001,
"QED": 0.8908301184101415
} | C16H25N3O2 | ['[8*]CC', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[8*]CC', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']]] |
COC[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21 | {
"ESOL (logS)": -7.2238848,
"LogP": 2.7015000000000002,
"Molecular Weight": 404.8290000000001,
"QED": 0.7978383475661859
} | C19H18ClFN4O3 | ['[3*]OC', '[4*]C[8*]', '[13*]C1([13*])N=C(N)O[C@@H]2C[C@@H]21', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1', ['6', '14']], ['[4*]C[8*]', '[13*]C1([13*])N=C(N)O[C@@H]2C[C@@H]21', ['8', '13']], ['[13*]C1([13*])N=C(N)O[C@@H]2C[C@@H]21', '[16*]c1ccc(F)c([16... |
CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccnc1 | {
"ESOL (logS)": -10.822276600000002,
"LogP": 5.235400000000005,
"Molecular Weight": 348.3830000000001,
"QED": 0.6615047163468001
} | C18H25N2O3P | ['[4*]C(C)C', '[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]C(C)C', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1cccnc1'] | [['[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]C(C)C', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]C(C)C', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C1Nc2ccccc2C1S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -4.1073716000000005,
"LogP": 2.1536999999999997,
"Molecular Weight": 273.313,
"QED": 0.9115535815813125
} | C14H11NO3S | ['O=C1Nc2ccccc2C1S(=O)(=O)c1ccccc1'] | [] |
Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CCCCC1 | {
"ESOL (logS)": -7.011482000000003,
"LogP": 2.9095000000000013,
"Molecular Weight": 349.43500000000023,
"QED": 0.640216410525121
} | C16H20FN5OS | ['[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[15*]C1CCCCC1', ['14', '15']]] |
Cc1nc(NCCCn2ccnc2)cc(-c2cccnc2)n1 | {
"ESOL (logS)": -7.246848,
"LogP": 2.54572,
"Molecular Weight": 294.362,
"QED": 0.7075550617963975
} | C16H18N6 | ['[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccnc1', '[16*]c1cccnc1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[14*]c1cc([14*])nc(C)n1', '[16*]c1cccnc1', ['14', '16']]] |
CCOCCOc1cccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1 | {
"ESOL (logS)": -12.918884400000001,
"LogP": 3.052600000000001,
"Molecular Weight": 441.57200000000023,
"QED": 0.5110549290039602
} | C25H35N3O4 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]',... |
CCn1cc(C(=O)N/N=C/c2ccc(F)cc2)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21 | {
"ESOL (logS)": -10.486809800000005,
"LogP": 4.644400000000004,
"Molecular Weight": 505.61900000000037,
"QED": 0.28312134090383867
} | C27H28FN5O2S | ['[8*]CC', '[9*]n1cc([16*])c2cc([16*])ccc21', '[6*]C(=O)N/N=C/c1ccc(F)cc1', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N1CCC(O)CC1'] | [['[4*]C[8*]', '[5*]N1CCC(O)CC1', ['4', '5']], ['[6*]C(=O)N/N=C/c1ccc(F)cc1', '[9*]n1cc([16*])c2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c2cc([16*])ccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[9*]n1cc([16*])c2cc([16*])ccc21', ['14', '16']]] |
COCCn1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3sccc3n2)cn1 | {
"ESOL (logS)": -10.467129000000003,
"LogP": 4.269400000000002,
"Molecular Weight": 442.4850000000002,
"QED": 0.39368769083270716
} | C20H23N6O2PS | ['[3*]OC', '[4*]CC[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', '[5*]N[5*]', '[16*]c1ccccc1P(C)(C)=O'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', ['5', '14']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1P(C)(C)=O', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])cn1', ['8', '9']]] |
COc1ccc(NC(=O)N(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)[C@H]2CO)cc1 | {
"ESOL (logS)": -7.101452600000002,
"LogP": 3.147000000000001,
"Molecular Weight": 448.52300000000025,
"QED": 0.5711691419850953
} | C25H28N4O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[15*][C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[15*]', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[15*][C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[15*]', ['5', '15']], ['[8*]CO', '[15*][C@@H]1C(=O)N2CC... |
COc1ccc(CC2COc3c(OC)c(O)c(C)c(O)c3C2=O)c(O)c1 | {
"ESOL (logS)": -5.988947000000001,
"LogP": 2.5630200000000016,
"Molecular Weight": 360.3620000000001,
"QED": 0.7693408365255949
} | C19H20O7 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[8*]C[8*]', '[15*]C1COc2c([16*])c(O)c(C)c(O)c2C1=O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[3*]OC', '[15*]C1COc2c([16*])c(O)c(C)c(O)c2C1=O', ['3', '16']], ['[8*]C[8*]', '[15*]C1COc2c([16*])c(O)c(C)c(O)c2C1=O', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
Cc1nn(C)c(Cl)c1CSCC(=O)N[C@@H](C)C(C)C | {
"ESOL (logS)": -7.582692400000001,
"LogP": 2.7758200000000013,
"Molecular Weight": 303.85900000000004,
"QED": 0.8788268507876121
} | C13H22ClN3OS | ['[16*]c1c(C)nn(C)c1Cl', '[4*]C[8*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*][C@@H](C)C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1c(C)nn(C)c1Cl', ['8', '16']]] |
CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)[NH+]1CCN(CCO)CC1)CCCC2 | {
"ESOL (logS)": -7.123989600000002,
"LogP": 1.2624999999999993,
"Molecular Weight": 415.5830000000005,
"QED": 0.6645184153095239
} | C22H31N4O2S+ | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCC2', '[4*]C([8*])[8*]', '[14*]c1ccccn1', '[5*]N1CC[NH+]([5*])CC1', '[4*]CCO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]CCO', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCC2', ['5', '14']], ['[4*]C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C([8*])[8*]', '[14*]c1sc2c(c1[16*])CCCC2', ['8', '16']... |
Cl.N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C1CCCC1 | {
"ESOL (logS)": -7.510665000000003,
"LogP": 2.8865000000000016,
"Molecular Weight": 400.35000000000014,
"QED": 0.7982798367103926
} | C19H27Cl2N3O2 | ['Cl', '[1*]C(=O)[C@@H]([8*])N', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[15*]C1CCCC1'] | [['[1*]C(=O)[C@@H]([8*])N', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C(=O)[C@@H]([8*])N', '[15*]C1CCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
c1cc(-c2nccn2CCc2nc3c(s2)CCC3)ccn1 | {
"ESOL (logS)": -6.281463800000001,
"LogP": 3.133000000000002,
"Molecular Weight": 296.39899999999994,
"QED": 0.7426684312343502
} | C16H16N4S | ['[16*]c1ccncc1', '[9*]n1ccnc1[14*]', '[8*]CC[8*]', '[14*]c1nc2c(s1)CCC2'] | [['[8*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]CC[8*]', '[14*]c1nc2c(s1)CCC2', ['8', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
O=C(C1CCCO1)N1CCC(Cc2ccccc2)CC1 | {
"ESOL (logS)": -5.290352200000001,
"LogP": 2.646700000000001,
"Molecular Weight": 273.3760000000001,
"QED": 0.8470668025330109
} | C17H23NO2 | ['[1*]C([6*])=O', '[13*]C1CCCO1', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.135258800000003,
"LogP": 3.5573000000000023,
"Molecular Weight": 432.9290000000002,
"QED": 0.6681207014099613
} | C21H21ClN2O4S | ['[5*]N([5*])C', '[15*][C@@H]1CCc2c([16*])c3ccccc3n2C1', '[8*]CC(=O)O', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N([5*])C', '[15*][C@@H]1CCc2c([16*])c3ccccc3n2C1', ['5', '15']], ['[8*]CC(=O)O', '[15*][C@@H]1CCc2c([16*])c3ccccc3n2C1', ['8', '16']]] |
O=c1oc2cc(OCCN3CCOCC3)ccc2c(-c2ccccc2)c1-c1ccc(OCCN2CCOCC2)cc1 | {
"ESOL (logS)": -13.029155800000003,
"LogP": 4.549000000000004,
"Molecular Weight": 556.6590000000002,
"QED": 0.26366075491317326
} | C33H36N2O6 | ['[16*]c1ccc2c([16*])c([16*])c(=O)oc2c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])c([16*])c(=O)oc2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[16*]c1ccc2c([16*])c([16*]... |
CS(=O)(=O)NCCOC(=O)c1cccc2cn[nH]c12 | {
"ESOL (logS)": -5.0039228,
"LogP": 0.2688999999999993,
"Molecular Weight": 283.309,
"QED": 0.6055672342355324
} | C11H13N3O4S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12', ['6', '16']]] |
Cn1cc(NC(=O)c2cc3ccccc3n2C)cn1 | {
"ESOL (logS)": -3.9299996,
"LogP": 2.1640999999999995,
"Molecular Weight": 254.293,
"QED": 0.7615830464208032
} | C14H14N4O | ['[16*]c1cnn(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2n1C', ['6', '14']]] |
COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3cccnn3)ccc12 | {
"ESOL (logS)": -8.780309400000004,
"LogP": 4.520000000000003,
"Molecular Weight": 460.4370000000002,
"QED": 0.4707255321799556
} | C21H15F3N4O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', '[5*]N[5*]', '[14*]c1cccnn1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cccnn1', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CCC(C)NC(=O)c1ccc(NC(=O)c2cccc(C)n2)cc1 | {
"ESOL (logS)": -7.138077600000001,
"LogP": 3.1706200000000013,
"Molecular Weight": 311.38500000000005,
"QED": 0.8906636253901548
} | C18H21N3O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOC(=O)C1=C(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)Nc2ccccc2N=C1C | {
"ESOL (logS)": -9.315116400000004,
"LogP": 3.847100000000003,
"Molecular Weight": 517.0070000000003,
"QED": 0.5631293938954799
} | C24H25ClN4O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(N[5*])Nc2ccccc2N=C1C', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', '[5*]N1CCCC1'] | [['[1*]C(=O)C1=C(N[5*])Nc2ccccc2N=C1C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[1*]C(=O)C1=C(N[5*])Nc2ccccc2N=C1C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['6', '16']]] |
CCC(O)CN1CCN(C(=O)c2ccc3nncn3c2)CC1 | {
"ESOL (logS)": -4.3814092,
"LogP": 0.25799999999999956,
"Molecular Weight": 303.3660000000001,
"QED": 0.8767391703450336
} | C15H21N5O2 | ['[4*]CC(O)CC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc2nncn2c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(O)CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nncn2c1', ['6', '16']]] |
CC(C)Sc1sc(C(=O)O)c(-c2cc(O)cc(O)c2)c1C#N | {
"ESOL (logS)": -6.740425600000002,
"LogP": 3.8966800000000026,
"Molecular Weight": 335.40600000000006,
"QED": 0.7325669264851391
} | C15H13NO4S2 | ['[4*]C(C)C', '[11*]S[11*]', '[14*]c1sc([14*])c(C#N)c1[16*]', '[6*]C(=O)O', '[16*]c1cc(O)cc(O)c1'] | [['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)O', '[14*]c1sc([14*])c(C#N)c1[16*]', ['6', '14']], ['[11*]S[11*]', '[14*]c1sc([14*])c(C#N)c1[16*]', ['11', '14']], ['[14*]c1sc([14*])c(C#N)c1[16*]', '[16*]c1cc(O)cc(O)c1', ['16', '16']]] |
C=C(C)C(=O)O[C@H]1/C(C=O)=C\CC/C(COC(C)=O)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H]1O | {
"ESOL (logS)": -6.298581,
"LogP": 1.3416,
"Molecular Weight": 404.4150000000001,
"QED": 0.23992495163215435
} | C21H24O8 | ['[1*]C(=O)C(=C)C', '[3*]O[3*]', '[4*]C/C1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)[C@@H]([15*])/C(C=O)=C\\CC1', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)C(=C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C/C1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)[C@@H]([15*])/C(C=O)=C\\CC1', ['3', '4']], ['[3*]O[3*]', '[4*]C/C1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)[C@@H]([15*])/C(C=O)=C\\CC1', ['3', '15']]] |
N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccn4nccc4n3)cc2F)C1 | {
"ESOL (logS)": -4.9171788,
"LogP": 1.82058,
"Molecular Weight": 350.3570000000001,
"QED": 0.728373240669867
} | C18H15FN6O | ['[15*][C@@H]1CCN(C#N)C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[14*]c1ccn2nccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCN(C#N)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[14*]c1ccn2nccc2n1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']]] |
O=C(NCCCCN1CCOCC1)c1c[nH]nc1-c1ccc(F)cc1 | {
"ESOL (logS)": -8.0682572,
"LogP": 2.058,
"Molecular Weight": 346.40600000000006,
"QED": 0.7531148237274246
} | C18H23FN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCOCC1', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
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