smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccncc1-c1ncc(Cl)cc1-c1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -6.651699600000002,
"LogP": 4.175920000000003,
"Molecular Weight": 358.8500000000001,
"QED": 0.7044044148957774
} | C18H15ClN2O2S | ['[16*]c1cnccc1C', '[14*]c1ncc(Cl)cc1[16*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[14*]c1ncc(Cl)cc1[16*]', '[16*]c1cnccc1C', ['14', '16']], ['[14*]c1ncc(Cl)cc1[16*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['16', '16']]] |
Cc1c(NCCO)ccc2c(=O)n(-c3cccc(Cl)c3)c3nncn3c12 | {
"ESOL (logS)": -6.0104690000000005,
"LogP": 2.39942,
"Molecular Weight": 369.81200000000007,
"QED": 0.5767361226744979
} | C18H16ClN5O2 | ['[9*]n1c(=O)c2ccc([16*])c(C)c2n2cnnc12', '[5*]N[5*]', '[4*]CCO', '[16*]c1cccc(Cl)c1'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(=O)c2ccc([16*])c(C)c2n2cnnc12', ['5', '16']], ['[9*]n1c(=O)c2ccc([16*])c(C)c2n2cnnc12', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
CC(=O)c1cccc(S(=O)(=O)NC(C)(C)c2noc(C)n2)c1 | {
"ESOL (logS)": -6.213277400000001,
"LogP": 1.7942200000000001,
"Molecular Weight": 323.374,
"QED": 0.8416774935877551
} | C14H17N3O4S | ['[6*]C(C)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C([8*])(C)C', '[14*]c1noc(C)n1'] | [['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])(C)C', '[14*]c1noc(C)n1', ['8', '14']]] |
CCCCCn1ccc2nc3ccn(N)c(=O)c3cc2c1=O | {
"ESOL (logS)": -5.2054472,
"LogP": 1.6154,
"Molecular Weight": 298.34600000000006,
"QED": 0.45050603399456496
} | C16H18N4O2 | ['[8*]CCCCC', '[9*]n1ccc2nc3ccn(N)c(=O)c3cc2c1=O'] | [['[8*]CCCCC', '[9*]n1ccc2nc3ccn(N)c(=O)c3cc2c1=O', ['8', '9']]] |
c1nc(N2CCCC3(CCCNC3)C2)c2nc[nH]c2n1 | {
"ESOL (logS)": -2.6400341999999997,
"LogP": 1.3229,
"Molecular Weight": 272.356,
"QED": 0.8191892314038428
} | C14H20N6 | ['[14*]c1ncnc2[nH]cnc12', '[5*]N1CCCC2(CCCNC2)C1'] | [['[5*]N1CCCC2(CCCNC2)C1', '[14*]c1ncnc2[nH]cnc12', ['5', '14']]] |
C=CCOC1CCC2C1OCCN2C(=O)c1csc2ccccc12 | {
"ESOL (logS)": -6.855194600000002,
"LogP": 3.475900000000003,
"Molecular Weight": 343.44800000000004,
"QED": 0.798035313295725
} | C19H21NO3S | ['[4*]CC=C', '[3*]O[3*]', '[5*]N1CCOC2C([15*])CCC21', '[1*]C([6*])=O', '[16*]c1csc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CCOC2C([15*])CCC21', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCOC2C([15*])CCC21', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1csc2ccccc12', ['6', '16']]] |
CC(=O)c1ccc(NC(=O)CNC(=O)c2cc3ccccc3[nH]2)cc1C | {
"ESOL (logS)": -7.230092600000001,
"LogP": 3.0474200000000007,
"Molecular Weight": 349.39000000000004,
"QED": 0.6183813890441172
} | C20H19N3O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1'] | [['[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*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
CCc1n[nH]c2ncc(-c3cc(C4CCOCC4)n(C4CC(F)(F)C4)n3)cc12 | {
"ESOL (logS)": -7.4823308000000015,
"LogP": 4.248000000000003,
"Molecular Weight": 387.434,
"QED": 0.7267364977183685
} | C20H23F2N5O | ['[8*]CC', '[14*]c1n[nH]c2ncc([16*])cc12', '[9*]n1nc([14*])cc1[14*]', '[15*]C1CCOCC1', '[15*]C1CC(F)(F)C1'] | [['[8*]CC', '[14*]c1n[nH]c2ncc([16*])cc12', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[15*]C1CC(F)(F)C1', ['9', '15']], ['[9*]n1nc([14*])cc1[14*]', '[15*]C1CCOCC1', ['14', '15']], ['[9*]n1nc([14*])cc1[14*]', '[14*]c1n[nH]c2ncc([16*])cc12', ['14', '16']]] |
Cc1ccc(S(=O)(=O)C2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1 | {
"ESOL (logS)": -8.410460800000005,
"LogP": 5.1094200000000045,
"Molecular Weight": 449.60100000000017,
"QED": 0.4332278826964963
} | C24H23N3O2S2 | ['[5*]N1CCC(S(=O)(=O)c2ccc(C)cc2)CC1', '[14*]c1nc([14*])c2ccccc2n1', '[14*]c1cccs1'] | [['[5*]N1CCC(S(=O)(=O)c2ccc(C)cc2)CC1', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[14*]c1nc([14*])c2ccccc2n1', '[14*]c1cccs1', ['14', '14']]] |
CC(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1 | {
"ESOL (logS)": -9.179798000000002,
"LogP": 3.076100000000002,
"Molecular Weight": 443.5250000000002,
"QED": 0.6385684550596963
} | C22H25N3O5S | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]NC1=NCCC1'] | [['[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']], ['[5*]NC1=NCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[... |
O=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)c1ccsc1 | {
"ESOL (logS)": -7.552576400000002,
"LogP": 4.658300000000003,
"Molecular Weight": 346.42699999999996,
"QED": 0.8458597547990924
} | C18H19FN2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
CN(CCO)C(=O)Nc1ccccc1C(F)(F)F | {
"ESOL (logS)": -4.783514199999999,
"LogP": 2.1613999999999995,
"Molecular Weight": 262.231,
"QED": 0.8766469542898607
} | C11H13F3N2O2 | ['[5*]N([5*])C', '[4*]CCO', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CN(CCOCC1CC1)C(=O)NC1CCCN(c2cnn(C)c2)C1 | {
"ESOL (logS)": -7.621649399999999,
"LogP": 1.4568999999999994,
"Molecular Weight": 335.45200000000006,
"QED": 0.7664264148285912
} | C17H29N5O2 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[16*]c1cnn(C)c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15... |
COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -11.444812400000002,
"LogP": 3.8559000000000028,
"Molecular Weight": 458.9670000000001,
"QED": 0.5280147760085336
} | C23H23ClN2O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cc... |
CC(Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N1CCCC1 | {
"ESOL (logS)": -7.3793526000000025,
"LogP": 3.247700000000002,
"Molecular Weight": 342.4680000000002,
"QED": 0.7828568983854622
} | C18H22N4OS | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', '[16*]c1ccccc1', '[5*]N1CCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['14', '15']]] |
OC(CCl)CNc1cc(Cl)ccc1Cl | {
"ESOL (logS)": -6.007322800000001,
"LogP": 3.005000000000001,
"Molecular Weight": 254.544,
"QED": 0.8097578663408356
} | C9H10Cl3NO | ['[4*]CC(O)CCl', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[4*]CC(O)CCl', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', ['5', '16']]] |
O=S(=O)(c1ccccc1NCc1ccnc(N2CCCC2)c1)C(F)(F)F | {
"ESOL (logS)": -7.793610200000002,
"LogP": 3.5874000000000024,
"Molecular Weight": 385.4110000000001,
"QED": 0.852378553322802
} | C17H18F3N3O2S | ['[16*]c1ccccc1S(=O)(=O)C(F)(F)F', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1S(=O)(=O)C(F)(F)F', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(C(=O)c3ccccc3)C[C@@H]2O)CC1 | {
"ESOL (logS)": -6.902511800000002,
"LogP": 2.9960000000000013,
"Molecular Weight": 410.48900000000015,
"QED": 0.7876010750206865
} | C24H27FN2O3 | ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N1CCC([15*])CC1', '[5*]N1CC[C@H]([15*])[C@@H](O)C1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])[C@@H](O)C1', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[5*]N1CC[C@H]([15*])[C@@H](O)C1', ['5', '15']], ['[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
N#Cc1cccc(C(=O)Nc2ccccc2OCC2CC2)c1 | {
"ESOL (logS)": -7.356105000000001,
"LogP": 3.599380000000002,
"Molecular Weight": 292.3380000000001,
"QED": 0.9154842698431858
} | C18H16N2O2 | ['[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@@H](CCC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2 | {
"ESOL (logS)": -11.103218000000002,
"LogP": 5.112400000000005,
"Molecular Weight": 828.13,
"QED": 0.38523144471888626
} | C44H69N5O8S | ['[8*][C@@H](C)CC', '[13*][C@@H]1C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@@H](CCC(=O)N[C@@H]([13*])C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([13*])C(=O)N3CCC[C@H]3C(=O)O1)CS2', '[8*]C(C)(C)C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*][C@@H](C)CC', '[13*][C@@H]1C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@@H](CCC(=O)N[C@@H]([13*])C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([13*])C(=O)N3CCC[C@H]3C(=O)O1)CS2', ['8', '13']], ['[8*]C(C)(C)C', '[13*][C@@H]1C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@@H](CCC(=O)N[C@@H]([13*])C(=O)... |
CCCOc1ccc(NC(=O)Cn2cccn2)cc1Cl | {
"ESOL (logS)": -7.638594800000001,
"LogP": 2.9640000000000013,
"Molecular Weight": 293.754,
"QED": 0.8906479543854401
} | C14H16ClN3O2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cccn1', ['8', '9']]] |
Cc1cncc(C)c1-c1ccc2c(=O)c(C(N)=O)cn(-c3ccc(O)cc3Cl)c2c1 | {
"ESOL (logS)": -6.801468800000002,
"LogP": 4.127440000000003,
"Molecular Weight": 419.8680000000001,
"QED": 0.5212742608764731
} | C23H18ClN3O3 | ['[16*]c1c(C)cncc1C', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', '[6*]C(N)=O', '[16*]c1ccc(O)cc1Cl'] | [['[6*]C(N)=O', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', '[16*]c1ccc(O)cc1Cl', ['9', '16']], ['[16*]c1c(C)cncc1C', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', ['16', '16']]] |
CCn1cc(NS(=O)(=O)N2CCNCC2)cn1 | {
"ESOL (logS)": -3.608764,
"LogP": -0.5350999999999992,
"Molecular Weight": 259.335,
"QED": 0.761279594382172
} | C9H17N5O2S | ['[8*]CC', '[9*]n1cc([16*])cn1', '[5*]NS(=O)(=O)N1CCNCC1'] | [['[5*]NS(=O)(=O)N1CCNCC1', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']]] |
C[C@H]1C[C@@H]2CN3C45CCC[C@](C)(CC(=O)O4)[C@]5(C)CC[C@@]3(C1)O2 | {
"ESOL (logS)": -3.7281060000000013,
"LogP": 3.446900000000002,
"Molecular Weight": 319.4450000000001,
"QED": 0.6411512791532943
} | C19H29NO3 | ['C[C@H]1C[C@@H]2CN3C45CCC[C@](C)(CC(=O)O4)[C@]5(C)CC[C@@]3(C1)O2'] | [] |
CCc1cccc(NS(=O)(=O)c2c(C)n[nH]c2C)c1 | {
"ESOL (logS)": -5.707599200000001,
"LogP": 2.3897400000000006,
"Molecular Weight": 279.365,
"QED": 0.9019990950893538
} | C13H17N3O2S | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)n[nH]c1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)n[nH]c1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)C2CC2)c1 | {
"ESOL (logS)": -7.407356800000001,
"LogP": 3.490000000000001,
"Molecular Weight": 322.3640000000001,
"QED": 0.8274486292195479
} | C19H18N2O3 | ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([... |
CCCCCCCCCCCC/N=C(N)/N=C(\N)NCc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -15.401381400000002,
"LogP": 5.633300000000004,
"Molecular Weight": 428.4520000000001,
"QED": 0.21599486037076202
} | C21H35Cl2N5 | ['[5*]N/C(N)=N/C(N)=N/CCCCCCCCCCCC', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N/C(N)=N/C(N)=N/CCCCCCCCCCCC', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
N[C@H]1CC[C@H](Nc2nccn3c(-c4ccnc(NCc5cccc(Cl)c5)n4)cnc23)CC1 | {
"ESOL (logS)": -8.941732400000003,
"LogP": 4.133600000000003,
"Molecular Weight": 448.9620000000003,
"QED": 0.4067441051379928
} | C23H25ClN8 | ['[15*][C@H]1CC[C@H](N)CC1', '[5*]N[5*]', '[14*]c1nccn2c([14*])cnc12', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccn2c([14*])cnc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H](N)CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[14*]c1nccn2c([14*])cnc12', '[14*]c1ccnc([14*])n1', ['14', '14'... |
Cc1nc2ccccc2c(=O)n1CCO | {
"ESOL (logS)": -2.6954683999999993,
"LogP": 0.69722,
"Molecular Weight": 204.22899999999993,
"QED": 0.782912340456611
} | C11H12N2O2 | ['[9*]n1c(C)nc2ccccc2c1=O', '[8*]CCO'] | [['[8*]CCO', '[9*]n1c(C)nc2ccccc2c1=O', ['8', '9']]] |
Cc1cc(C(C)Nc2ccc(C#N)cn2)c(C)s1 | {
"ESOL (logS)": -5.722618000000001,
"LogP": 3.8047200000000023,
"Molecular Weight": 257.36199999999997,
"QED": 0.9093115189833691
} | C14H15N3S | ['[16*]c1cc(C)sc1C', '[4*]C([8*])C', '[5*]N[5*]', '[14*]c1ccc(C#N)cn1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[4*]C([8*])C', '[16*]c1cc(C)sc1C', ['8', '16']]] |
COc1ccccc1S(=O)(=O)N1CCc2ccccc2C1 | {
"ESOL (logS)": -5.281560600000001,
"LogP": 2.4422000000000006,
"Molecular Weight": 303.38300000000004,
"QED": 0.8747364084381598
} | C16H17NO3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N1CCc2ccccc2C1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCc2ccccc2C1', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']]] |
NC(=O)c1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1 | {
"ESOL (logS)": -6.652151400000001,
"LogP": 2.3863000000000003,
"Molecular Weight": 323.3520000000001,
"QED": 0.7870641808156434
} | C18H17N3O3 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc... |
COc1ccc([C@@H](O)[C@@H](N)c2ccccc2)cc1 | {
"ESOL (logS)": -5.5085152,
"LogP": 2.4286000000000003,
"Molecular Weight": 243.30599999999998,
"QED": 0.8667441301645882
} | C15H17NO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*][C@H](N)[C@@H]([8*])O', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*][C@H](N)[C@@H]([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*][C@H](N)[C@@H]([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CCCc1ccccn1)NCc1ccc2ccccc2c1 | {
"ESOL (logS)": -8.4097936,
"LogP": 3.8739000000000026,
"Molecular Weight": 304.39300000000003,
"QED": 0.7507909410154183
} | C20H20N2O | ['[1*]C(=O)CCC[8*]', '[14*]c1ccccn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
C[C@H]1CCCCN1C(=O)[C@@H](C)NC(=O)N1CCC[C@H](O)C1 | {
"ESOL (logS)": -3.4274598,
"LogP": 0.9421999999999999,
"Molecular Weight": 297.399,
"QED": 0.7965882908412897
} | C15H27N3O3 | ['[5*]N1CCCC[C@@H]1C', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC[C@H](O)C1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N1CCCC[C@@H]1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@H](O)C1', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']]] |
COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 | {
"ESOL (logS)": -4.6902654,
"LogP": 1.7548000000000001,
"Molecular Weight": 309.79700000000014,
"QED": 0.8349131688808653
} | C15H20ClN3O2 | ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CN2CCC1CC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CN2CCC1CC2', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(N)c(Cl)cc1[16*]', ['6', '16']]] |
COc1cc(F)cc(CNC(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)c1 | {
"ESOL (logS)": -9.371937800000001,
"LogP": 3.7432000000000025,
"Molecular Weight": 385.4390000000002,
"QED": 0.679241029197725
} | C21H24FN3O3 | ['[3*]OC', '[16*]c1cc([16*])cc(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16... |
O=C(c1nc2sc3c(n2c1Cl)CCCCC3)N1CCN(C2CCCC2)C(=O)C1 | {
"ESOL (logS)": -5.833402200000004,
"LogP": 3.5451000000000024,
"Molecular Weight": 420.9660000000003,
"QED": 0.6979245760564897
} | C20H25ClN4O2S | ['[1*]C([6*])=O', '[14*]c1nc2sc3c(n2c1Cl)CCCCC3', '[5*]N1CCN([10*])C(=O)C1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc2sc3c(n2c1Cl)CCCCC3', ['6', '14']], ['[5*]N1CCN([10*])C(=O)C1', '[15*]C1CCCC1', ['10', '15']]] |
CCOC(=O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(F)ccc2O)nc2ccccc12 | {
"ESOL (logS)": -7.041651400000002,
"LogP": 2.7045000000000012,
"Molecular Weight": 396.4220000000001,
"QED": 0.5707752106710507
} | C21H21FN4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@@H]1CNC[C@H]1[15*]', '[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', '[16*]c1cc(F)ccc1O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1CNC[C@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1CNC[C@H]1[15*]', ['6', '15']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1cc(F)ccc1O', ['14', '... |
CN(CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.5963456,
"LogP": 1.9565799999999998,
"Molecular Weight": 347.37100000000004,
"QED": 0.89503845321541
} | C16H14FN3O3S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']]] |
CCOc1cc(F)ccc1NC(=O)NCC(=O)N1CCCCC1 | {
"ESOL (logS)": -6.700673600000002,
"LogP": 2.3584000000000005,
"Molecular Weight": 323.36800000000017,
"QED": 0.873698857596203
} | C16H22FN3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16... |
CC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C)C(C)C)C1c2ccccc2CCc2ccccc21 | {
"ESOL (logS)": -20.562810400000004,
"LogP": 3.6439000000000092,
"Molecular Weight": 864.0569999999999,
"QED": 0.069295591687089
} | C48H61N7O8 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C1c2ccccc2CCc2ccccc21', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C1c2ccccc2CCc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['... |
c1ccc2c(c1)-c1cncn1C2CCC1CCCCC1 | {
"ESOL (logS)": -6.612047600000001,
"LogP": 4.813400000000003,
"Molecular Weight": 266.3879999999999,
"QED": 0.7789278654034656
} | C18H22N2 | ['[8*]CCC1c2ccccc2-c2cncn21', '[15*]C1CCCCC1'] | [['[8*]CCC1c2ccccc2-c2cncn21', '[15*]C1CCCCC1', ['8', '15']]] |
CC(C)CC(=O)N1CCC(Nc2cncc(-n3cccn3)n2)CC1 | {
"ESOL (logS)": -6.444323000000001,
"LogP": 2.1113,
"Molecular Weight": 328.42000000000013,
"QED": 0.9095750012250833
} | C17H24N6O | ['[1*]C(=O)CC(C)C', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1cncc([14*])n1', '[9*]n1cccn1'] | [['[1*]C(=O)CC(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1cncc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[9*]n1cccn1', '[14*]c1cncc([14*])n1', ['9', '14']]] |
COc1ccc2cccc(CCNC(=O)C3CN(C(=O)c4ccc(C(F)(F)F)cc4)C3)c2c1 | {
"ESOL (logS)": -9.5538798,
"LogP": 4.298100000000003,
"Molecular Weight": 456.4640000000001,
"QED": 0.6019506738604035
} | C25H23F3N2O3 | ['[3*]OC', '[16*]c1ccc2cccc([16*])c2c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc2cccc([16*])c2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[1... |
CCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC | {
"ESOL (logS)": -15.465700400000003,
"LogP": 3.792200000000003,
"Molecular Weight": 591.7120000000002,
"QED": 0.26417065899123227
} | C26H33N5O7S2 | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1nc([14*])c([16*])c([14*])n1', '[15*]C1CC1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cn1', '[8*]C(C)C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c([16*])c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1nc([14*])c([16*])c([14*])n1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[... |
Cn1nccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCCC2 | {
"ESOL (logS)": -4.752633400000002,
"LogP": 2.7489800000000013,
"Molecular Weight": 359.48000000000025,
"QED": 0.6363047865437758
} | C16H17N5OS2 | ['[14*]c1ccnn1C', '[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[14*]c1sc2c(c1C#N)CCCCC2'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[14*]c1sc2c(c1C#N)CCCCC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccnn1C', ['6', '14']]] |
COCCn1ccc2c(NC(=O)Cc3ccccc3OC)cccc21 | {
"ESOL (logS)": -8.978948400000002,
"LogP": 3.4775000000000027,
"Molecular Weight": 338.4070000000001,
"QED": 0.7174875759836553
} | C20H22N2O3 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1ccc2c([16*])cccc21', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[9*]n1ccc2c([16*])cccc21', ['5', '16']], ['[4*]CC[8*]', '[9*]n1ccc2c([16*])cccc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)CC1NCCc2cccc(OC(F)(F)F)c21 | {
"ESOL (logS)": -5.961850600000002,
"LogP": 3.818100000000003,
"Molecular Weight": 273.298,
"QED": 0.9036379344921709
} | C14H18F3NO | ['[16*]c1cccc2c1C(CC(C)C)NCC2', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1cccc2c1C(CC(C)C)NCC2', ['3', '16']]] |
CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -10.662703800000003,
"LogP": 4.978700000000004,
"Molecular Weight": 446.7940000000001,
"QED": 0.6524195824800627
} | C18H21BrClNO3S | ['[4*]C(C)CCC', '[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[8*]CO', '[12*]S(=O)(=O)c1ccc(Br)cc1'] | [['[4*]C(C)CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[8*]CO', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
CN(C)c1ccccc1C(=O)N1CCc2[nH]c(-c3ccccc3)nc2C1 | {
"ESOL (logS)": -6.0488468000000015,
"LogP": 3.3412000000000015,
"Molecular Weight": 346.434,
"QED": 0.7912648295377989
} | C21H22N4O | ['[5*]N(C)C', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCc2[nH]c([14*])nc2C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCc2[nH]c([14*])nc2C1', ['1', '5']], ['[5*]N(C)C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[5*]N1CCc2[nH]c([14*])nc2C1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(c1ccc2nc(-c3ccc(F)cc3)cn2c1)N1CCC1 | {
"ESOL (logS)": -4.834334400000001,
"LogP": 2.986300000000001,
"Molecular Weight": 295.3170000000001,
"QED": 0.7286474994714522
} | C17H14FN3O | ['[1*]C([6*])=O', '[14*]c1cn2cc([16*])ccc2n1', '[16*]c1ccc(F)cc1', '[5*]N1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cc([16*])ccc2n1', ['6', '16']], ['[14*]c1cn2cc([16*])ccc2n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=S(=O)(NCCC(O)c1ccccc1)c1ccccc1Cl | {
"ESOL (logS)": -7.6975254,
"LogP": 2.742000000000001,
"Molecular Weight": 325.817,
"QED": 0.8578754683301246
} | C15H16ClNO3S | ['[12*]S(=O)(=O)c1ccccc1Cl', '[5*]N[5*]', '[4*]CCC([8*])O', '[16*]c1ccccc1'] | [['[4*]CCC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Cl', ['5', '12']], ['[4*]CCC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1ccccc1-n1cncn1)c1cc(F)ccc1F | {
"ESOL (logS)": -5.3542756,
"LogP": 2.7978000000000014,
"Molecular Weight": 300.268,
"QED": 0.8088431740274669
} | C15H10F2N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1cncn1', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']], ['[9*]n1cncn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)C1 | {
"ESOL (logS)": -8.504134000000004,
"LogP": 4.202200000000003,
"Molecular Weight": 437.5400000000002,
"QED": 0.7338023397263204
} | C25H31N3O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]... |
Cc1noc(C)c1CCC(=O)N1CCCC1c1n[nH]c(C(C)C)n1 | {
"ESOL (logS)": -6.981225200000001,
"LogP": 2.8292400000000013,
"Molecular Weight": 331.42,
"QED": 0.9099179945130714
} | C17H25N5O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)CC[8*]', '[5*]N1CCCC1[13*]', '[14*]c1n[nH]c([14*])n1', '[8*]C(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[8*]C(C)C', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1n[nH]c([14*])n1', ['13', '14']]] |
COCC(C)N(C)C(=O)c1cc(-c2ccco2)[nH]n1 | {
"ESOL (logS)": -5.9616994000000005,
"LogP": 1.7766000000000002,
"Molecular Weight": 263.297,
"QED": 0.8921146880586965
} | C13H17N3O3 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1', ['14', '14']]] |
O=C(Nc1ccc(O)cc1)c1coc2ccccc2c1=O | {
"ESOL (logS)": -4.400922400000001,
"LogP": 2.7509000000000006,
"Molecular Weight": 281.267,
"QED": 0.7077565238497556
} | C16H11NO4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(O)cc1', '[16*]c1coc2ccccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1coc2ccccc2c1=O', ['6', '16']]] |
COc1ccc2c(c1)c1c(n2CCN2CCOCC2)-c2cccc(OC)c2CC1 | {
"ESOL (logS)": -8.009962800000004,
"LogP": 3.756300000000003,
"Molecular Weight": 392.4990000000002,
"QED": 0.6624935651718253
} | C24H28N2O3 | ['[3*]OC', '[9*]n1c2c(c3cc([16*])ccc31)CCc1c([16*])cccc1-2', '[4*]CC[8*]', '[5*]N1CCOCC1', '[3*]OC'] | [['[3*]OC', '[9*]n1c2c(c3cc([16*])ccc31)CCc1c([16*])cccc1-2', ['3', '16']], ['[3*]OC', '[9*]n1c2c(c3cc([16*])ccc31)CCc1c([16*])cccc1-2', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c2c(c3cc([16*])ccc31)CCc1c([16*])cccc1-2', ['8', '9']]] |
Cn1nncc1CNc1ncc(Cc2ccc(F)c(F)c2)s1 | {
"ESOL (logS)": -6.8046082000000006,
"LogP": 2.752700000000001,
"Molecular Weight": 321.356,
"QED": 0.7849455745132763
} | C14H13F2N5S | ['[14*]c1cnnn1C', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[8*]C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cnnn1C', ['8', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2-c2ccccc2)c1 | {
"ESOL (logS)": -11.019145400000003,
"LogP": 4.544940000000003,
"Molecular Weight": 471.5860000000002,
"QED": 0.36832234146119863
} | C26H25N5O2S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', [... |
O=C1N(Cc2cc3ccccc3s2)CC2CN(Cc3ccsc3)CCN12 | {
"ESOL (logS)": -7.4873844000000025,
"LogP": 4.084800000000003,
"Molecular Weight": 383.54200000000014,
"QED": 0.6785573465500184
} | C20H21N3OS2 | ['[5*]N1CCN2C(=O)N([10*])CC2C1', '[8*]C[8*]', '[14*]c1cc2ccccc2s1', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*]N1CCN2C(=O)N([10*])CC2C1', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCN2C(=O)N([10*])CC2C1', ['8', '10']], ['[8*]C[8*]', '[14*]c1cc2ccccc2s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
Cc1nc(CC(C)C)cc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)n1 | {
"ESOL (logS)": -8.289071000000003,
"LogP": 4.317060000000003,
"Molecular Weight": 380.5360000000001,
"QED": 0.839313868356166
} | C23H32N4O | ['[14*]c1cc([14*])nc(C)n1', '[8*]CC(C)C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([14*])nc(C)n1', ['6', '14']], ['[8*]CC(C)C', '[14*]c1cc([14*])nc(C)n1', ['8', '14']]] |
Cc1nn(Cc2ccccn2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl | {
"ESOL (logS)": -8.6131428,
"LogP": 3.594640000000002,
"Molecular Weight": 386.85800000000006,
"QED": 0.7038122013748099
} | C20H20ClFN4O | ['[9*]n1nc(C)c([16*])c1C', '[8*]C[8*]', '[14*]c1ccccn1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1Cl', ['8', '16']]] |
O=C(NC1CCN(Cc2ccccc2)CC1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1 | {
"ESOL (logS)": -8.2649918,
"LogP": 2.404299999999999,
"Molecular Weight": 483.59400000000034,
"QED": 0.5734584540119476
} | C24H29N5O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cccc2nonc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cccc2nonc12', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=CCN1C(=O)C(Cc2cccc(Cl)c2)S/C1=N/N=C/c1ccco1 | {
"ESOL (logS)": -8.785191000000001,
"LogP": 3.995600000000003,
"Molecular Weight": 373.8650000000001,
"QED": 0.43664330390324063
} | C18H16ClN3O2S | ['[8*]CC=C', '[10*]N1C(=O)C([13*])S/C1=N/N=C/c1ccco1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[8*]CC=C', '[10*]N1C(=O)C([13*])S/C1=N/N=C/c1ccco1', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)C([13*])S/C1=N/N=C/c1ccco1', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COc1ccc(C)cc1NC(=O)C1CC(=O)Nc2nc(C)nn21 | {
"ESOL (logS)": -4.3851548,
"LogP": 1.4255399999999996,
"Molecular Weight": 315.333,
"QED": 0.8924901618562932
} | C15H17N5O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C1CC(=O)Nc2nc(C)nn21'] | [['[1*]C(=O)C1CC(=O)Nc2nc(C)nn21', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']]] |
Cc1ccc(C(C)C)cc1OC(=O)CCCC(=O)NCCN | {
"ESOL (logS)": -8.693199799999999,
"LogP": 2.2690199999999994,
"Molecular Weight": 306.406,
"QED": 0.5700277663748233
} | C17H26N2O3 | ['[16*]c1ccc(C)c([16*])c1', '[8*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', '[4*]CCN'] | [['[1*]C(=O)CCCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
COc1cc2ncc(NC3CC4CCC3C4)nc2cc1OC | {
"ESOL (logS)": -6.306043800000001,
"LogP": 3.2475000000000023,
"Molecular Weight": 299.374,
"QED": 0.9388863812006492
} | C17H21N3O2 | ['[3*]OC', '[14*]c1cnc2cc([16*])c([16*])cc2n1', '[5*]N[5*]', '[15*]C1CC2CCC1C2', '[3*]OC'] | [['[3*]OC', '[14*]c1cnc2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1cnc2cc([16*])c([16*])cc2n1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cnc2cc([16*])c([16*])cc2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC2CCC1C2', ['5', '15']]] |
O=C(CC1CCCN1C(=O)c1ccc2[nH]ccc2c1)c1ccccc1 | {
"ESOL (logS)": -7.211563600000002,
"LogP": 4.045500000000002,
"Molecular Weight": 332.4030000000001,
"QED": 0.7330076155824851
} | C21H20N2O2 | ['[6*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]ccc2c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]ccc2c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
CCCc1cc(=O)n2nc(N(C)CC(=O)NC)sc2n1 | {
"ESOL (logS)": -5.0232726,
"LogP": 0.2856999999999999,
"Molecular Weight": 295.368,
"QED": 0.85717298340544
} | C12H17N5O2S | ['[8*]CCC', '[14*]c1cc(=O)n2nc([14*])sc2n1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]NC'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cc(=O)n2nc([14*])sc2n1', ['5', '14']], ['[8*]CCC', '[14*]c1cc(=O)n2nc([14*])sc2n1', ['8', '14']]] |
Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1 | {
"ESOL (logS)": -6.7707049999999995,
"LogP": 2.6252199999999988,
"Molecular Weight": 371.42200000000014,
"QED": 0.5421291044132557
} | C17H17N5O3S | ['[16*]c1cc(O)ccc1C', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(O)ccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1', ['5', '16']]] |
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(N)cn1 | {
"ESOL (logS)": -8.041243,
"LogP": 2.0731,
"Molecular Weight": 372.45000000000005,
"QED": 0.7676966090922817
} | C18H20N4O3S | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*]C1SC(=O)NC1=O', '[14*]c1ccc(N)cn1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc(N)cn1', ['5', '14']], ['[8*]C[8*]', '[13*]C1SC(=O)NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)n1cnnc1SCC(=O)Nc1cc(F)ccc1Cl | {
"ESOL (logS)": -7.313409000000001,
"LogP": 3.3823000000000016,
"Molecular Weight": 328.79999999999995,
"QED": 0.8547132916406621
} | C13H14ClFN4OS | ['[8*]C(C)C', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(F)ccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1Cl', ['5', '16']], ['[8*]C(C)C', '[9*]n1cnnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CC(=O)NCCNC(=O)NCCc1ccccc1Cl | {
"ESOL (logS)": -6.539519799999999,
"LogP": 1.3178,
"Molecular Weight": 283.759,
"QED": 0.6892551673328775
} | C13H18ClN3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(C)=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*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CCC[C@@H]1[C@H]2C[C@@H](C)CC=C2C(C#N)=C(N)C1(C#N)C#N | {
"ESOL (logS)": -4.7183312,
"LogP": 3.1587400000000008,
"Molecular Weight": 280.375,
"QED": 0.8395375041821261
} | C17H20N4 | ['[8*]CCC', '[15*][C@@H]1[C@H]2C[C@@H](C)CC=C2C(C#N)=C(N)C1(C#N)C#N'] | [['[8*]CCC', '[15*][C@@H]1[C@H]2C[C@@H](C)CC=C2C(C#N)=C(N)C1(C#N)C#N', ['8', '15']]] |
COc1ccc(Cl)c(Cl)c1C1CC1CN | {
"ESOL (logS)": -5.3184954,
"LogP": 3.0642000000000014,
"Molecular Weight": 246.13699999999997,
"QED": 0.8889828666542041
} | C11H13Cl2NO | ['[3*]OC', '[16*]c1ccc(Cl)c(Cl)c1[16*]', '[15*]C1CC1[15*]', '[8*]CN'] | [['[3*]OC', '[16*]c1ccc(Cl)c(Cl)c1[16*]', ['3', '16']], ['[8*]CN', '[15*]C1CC1[15*]', ['8', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccc(Cl)c(Cl)c1[16*]', ['15', '16']]] |
COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC(=O)c1ccccc1)CC(C)C(C)(O)C2 | {
"ESOL (logS)": -10.880027800000006,
"LogP": 5.101500000000006,
"Molecular Weight": 522.5940000000003,
"QED": 0.33846605749553516
} | C30H34O8 | ['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])-c1c(cc([16*])c([16*])c1[16*])CC(C)(O)C(C)C2', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])-c1c(cc([16*])c([16*])c1[16*])CC(C)(O)C(C)C2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])-c1c(cc([16*])c([16*])c1[16*])CC(C)(O)C(C)C2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])-c1c(cc([16*])c([16*])c1[16*])CC(... |
CC1CCCCC1NS(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1 | {
"ESOL (logS)": -5.950889800000001,
"LogP": 2.0862,
"Molecular Weight": 349.44900000000007,
"QED": 0.9024298806323624
} | C14H20FNO4S2 | ['[15*]C1CCCCC1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']]] |
CC(C)(C)c1ccc(/C=N/NC(=O)c2ccc(O)c(O)c2)cc1 | {
"ESOL (logS)": -5.524983800000001,
"LogP": 3.159200000000002,
"Molecular Weight": 312.369,
"QED": 0.4623880787666353
} | C18H20N2O3 | ['[8*]C(C)(C)C', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[16*]c1ccc(O)c(O)c1'] | [['[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[16*]c1ccc(O)c(O)c1', ['6', '16']], ['[8*]C(C)(C)C', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', ['8', '16']]] |
C[C@@H]([NH2+]Cc1ccc2c(c1)n(C)c(=O)n2C)c1ccccc1 | {
"ESOL (logS)": -5.445650799999999,
"LogP": 1.7015999999999993,
"Molecular Weight": 296.394,
"QED": 0.782278492462584
} | C18H22N3O+ | ['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)n(C)c(=O)n2C', '[16*]c1ccccc1'] | [['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)n(C)c(=O)n2C', ['8', '16']]] |
COc1ccc(NC(=O)C(O)c2ccc(F)cc2)cc1OC | {
"ESOL (logS)": -6.621341000000001,
"LogP": 2.5150000000000006,
"Molecular Weight": 305.30500000000006,
"QED": 0.8904540452113814
} | C16H16FNO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([8*])O', '[16*]c1ccc(F)cc1', '[3*]OC'] | [['[1*]C(=O)C([8*])O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)C([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1cc(CNc2nc(C)cs2)ccc1F | {
"ESOL (logS)": -6.057478400000001,
"LogP": 3.2113200000000015,
"Molecular Weight": 252.31400000000002,
"QED": 0.9068778929208842
} | C12H13FN2OS | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc(C)cs1'] | [['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
CC(C)NC(=O)NNC(=O)[C@@H]1CCCCN1C(=O)/C=C/c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.397952400000001,
"LogP": 2.4731000000000005,
"Molecular Weight": 392.88700000000006,
"QED": 0.5427145664461013
} | C19H25ClN4O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)NNC([6*])=O', '[5*]N1CCCC[C@H]1[13*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1'] | [['[1*]C(=O)NNC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N1CCCC[C@H]1[13*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)NNC([6*])=O', '[5*]N1CCCC[C@H]1[13*]', ['6', '13']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']]] |
CCCCCCCCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341.Cl | {
"ESOL (logS)": -11.052692000000004,
"LogP": 4.653600000000005,
"Molecular Weight": 434.02000000000015,
"QED": 0.47812933617024267
} | C25H36ClNO3 | ['[4*]CCCCCCCC', '[3*]O[3*]', '[16*]c1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341', 'Cl'] | [['[3*]O[3*]', '[4*]CCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341', ['3', '16']]] |
Cc1cc(CN2CC[C@H]3C(=O)N(c4ccccc4)CCO[C@H]3C2)no1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -6.229923200000002,
"LogP": 2.8702200000000007,
"Molecular Weight": 455.4330000000002,
"QED": 0.7604009739046916
} | C21H24F3N3O5 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N1CC[C@H]2C(=O)N([10*])CCO[C@H]2C1', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CC[C@H]2C(=O)N([10*])CCO[C@H]2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[5*]N1CC[C@H]2C(=O)N([10*])CCO[C@H]2C1', '[16*]c1ccccc1', ['10', '16']]] |
N#Cc1ccc(/C=C2/C(=O)c3ccccc3C2NC2CCCCC2)cc1 | {
"ESOL (logS)": -6.944135800000003,
"LogP": 4.801580000000003,
"Molecular Weight": 342.44200000000023,
"QED": 0.815129640275494
} | C23H22N2O | ['[7*]=Cc1ccc(C#N)cc1', '[5*]NC1C(=[7*])C(=O)c2ccccc21', '[15*]C1CCCCC1'] | [['[5*]NC1C(=[7*])C(=O)c2ccccc21', '[15*]C1CCCCC1', ['5', '15']], ['[7*]=Cc1ccc(C#N)cc1', '[5*]NC1C(=[7*])C(=O)c2ccccc21', ['7', '7']]] |
NCC1c2ccccc2Cc2cc(Br)ccc21 | {
"ESOL (logS)": -4.404422600000001,
"LogP": 3.443900000000002,
"Molecular Weight": 288.188,
"QED": 0.854315650190223
} | C15H14BrN | ['NCC1c2ccccc2Cc2cc(Br)ccc21'] | [] |
C=CC1(C)CCNc2c3c(C(F)(F)F)cc(-c4ccccc4)c(C#N)c3nn21 | {
"ESOL (logS)": -6.706477200000004,
"LogP": 5.310580000000004,
"Molecular Weight": 382.38900000000007,
"QED": 0.6112562032206774
} | C21H17F3N4 | ['[16*]c1cc([16*])c2c3n(nc2c1C#N)C(C)(C=C)CCN3', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[8*]C(F)(F)F', '[16*]c1cc([16*])c2c3n(nc2c1C#N)C(C)(C=C)CCN3', ['8', '16']], ['[16*]c1cc([16*])c2c3n(nc2c1C#N)C(C)(C=C)CCN3', '[16*]c1ccccc1', ['16', '16']]] |
CCCN1CCC(NC(=O)c2cccnc2)CC1 | {
"ESOL (logS)": -5.1315744,
"LogP": 1.6858,
"Molecular Weight": 247.34199999999998,
"QED": 0.8802758372917986
} | C14H21N3O | ['[4*]CCC', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
CCc1nnc(CSc2nc3ccc(Cl)cc3[nH]2)o1 | {
"ESOL (logS)": -6.407575400000002,
"LogP": 3.4540000000000024,
"Molecular Weight": 294.767,
"QED": 0.7464484455257577
} | C12H11ClN4OS | ['[8*]CC', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc2ccc(Cl)cc2[nH]1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc2ccc(Cl)cc2[nH]1', ['11', '14']]] |
C=CCN(Cc1nc(-c2ccco2)oc1C)CC(F)(F)F | {
"ESOL (logS)": -8.267527600000001,
"LogP": 3.793320000000003,
"Molecular Weight": 300.28,
"QED": 0.761139625183882
} | C14H15F3N2O2 | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nc([14*])c(C)o1', '[14*]c1ccco1', '[4*]CC(F)(F)F'] | [['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[14*]c1ccco1', ['14', '14']]] |
COc1ccc(C(NC(=O)NC(C)CO)C(F)(F)F)cc1 | {
"ESOL (logS)": -6.2894787999999995,
"LogP": 1.9785999999999997,
"Molecular Weight": 306.284,
"QED": 0.7788033889343846
} | C13H17F3N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C(F)(F)F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)CO'] | [['[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']], ['[4*]C([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cn1cc(C(=O)N2CCCC2Cc2ccccc2)ccc1=O | {
"ESOL (logS)": -5.106032000000001,
"LogP": 2.2326000000000006,
"Molecular Weight": 296.37000000000006,
"QED": 0.8714344474754927
} | C18H20N2O2 | ['[16*]c1ccc(=O)n(C)c1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCc1ccccc1F)c1ccc(O)c(Cl)c1 | {
"ESOL (logS)": -5.492388600000001,
"LogP": 3.114700000000002,
"Molecular Weight": 279.698,
"QED": 0.9068484842253752
} | C14H11ClFNO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[16*]c1ccc(O)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
NC(=O)c1cncc(-c2ccc(F)cc2Cl)c1 | {
"ESOL (logS)": -4.339292,
"LogP": 2.6400000000000006,
"Molecular Weight": 250.66,
"QED": 0.8908173446723218
} | C12H8ClFN2O | ['[6*]C(N)=O', '[16*]c1cncc([16*])c1', '[16*]c1ccc(F)cc1Cl'] | [['[6*]C(N)=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[16*]c1cncc([16*])c1', '[16*]c1ccc(F)cc1Cl', ['16', '16']]] |
CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N1 | {
"ESOL (logS)": -9.055168000000002,
"LogP": 5.2603000000000035,
"Molecular Weight": 429.54500000000013,
"QED": 0.5180860769967734
} | C25H23N3O2S | ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[5*]N[5*]', '[16*]c1ccccc1', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[14*]c1cccs1', '[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', ['14', '15']]] |
Cc1cc(NC(=O)C2CC2)sc1C(=O)Nc1cnc(C2CC2)nc1 | {
"ESOL (logS)": -7.295602400000002,
"LogP": 3.324720000000001,
"Molecular Weight": 342.4240000000001,
"QED": 0.8728186410454152
} | C17H18N4O2S | ['[14*]c1cc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[14*]c1ncc([16*])cn... |
COc1cc(CNCC(=O)Nc2c(C)cc(C)cc2C)cc(OC)c1 | {
"ESOL (logS)": -8.8622586,
"LogP": 3.3573600000000017,
"Molecular Weight": 342.43900000000014,
"QED": 0.8099730456429183
} | C20H26N2O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc(... |
CCN(CC)CC(=O)Nc1c2ccccc2cc2ccccc12.Cl | {
"ESOL (logS)": -8.425707000000003,
"LogP": 4.6951000000000045,
"Molecular Weight": 342.87000000000006,
"QED": 0.6817695341580148
} | C20H23ClN2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c2ccccc2cc2ccccc12', 'Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['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']], ['[5*]N[5*]', '[16*]c1c2ccccc2cc2ccccc12', ['5', '16']]] |
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