smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCNC(=O)C(C)NC(=O)c1cnc2n(c1=O)CCS2 | {
"ESOL (logS)": -3.8595243999999997,
"LogP": -0.39659999999999984,
"Molecular Weight": 296.352,
"QED": 0.737763792845429
} | C12H16N4O3S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2n(c1=O)CCS2'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2n(c1=O)CCS2', ['6', '16']]] |
COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=N\C(C)C | {
"ESOL (logS)": -10.267380400000004,
"LogP": 6.349100000000005,
"Molecular Weight": 514.4270000000001,
"QED": 0.2778560430470321
} | C27H24BrN5O | ['[3*]OC', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[9*]n1c2c/c(=N\\C(C)C)c([16*])cc-2nc2ccccc21', '[16*]c1ccc(Br)cc1'] | [['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[9*]n1c2c/c(=N\\C(C)C)c([16*])cc-2nc2ccccc21', ['5', '16']], ['[9*]n1c2c/c(=N\\C(C)C)c([16*])cc-2nc2ccccc21', '[16*]c1ccc(Br)cc1', ['9', '16']]] |
CC(C)NC(=O)c1cccc(NCC2CCOC2)c1 | {
"ESOL (logS)": -6.2687045999999995,
"LogP": 2.2732,
"Molecular Weight": 262.35299999999995,
"QED": 0.8555894449225462
} | C15H22N2O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
Cc1c(N)cccc1S(=O)(=O)NC1CCCCCC1 | {
"ESOL (logS)": -5.1052774,
"LogP": 2.5783200000000006,
"Molecular Weight": 282.409,
"QED": 0.6608649092952097
} | C14H22N2O2S | ['[12*]S(=O)(=O)c1cccc(N)c1C', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(N)c1C', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']]] |
Cc1cc(C(=O)Cn2cnc([N+](=O)[O-])c2)c(C)n1-c1nccs1 | {
"ESOL (logS)": -6.6655046,
"LogP": 2.538240000000001,
"Molecular Weight": 331.357,
"QED": 0.4065144291935963
} | C14H13N5O3S | ['[9*]n1c(C)cc([16*])c1C', '[6*]C(=O)C[8*]', '[9*]n1cnc([N+](=O)[O-])c1', '[14*]c1nccs1'] | [['[6*]C(=O)C[8*]', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cnc([N+](=O)[O-])c1', ['8', '9']], ['[9*]n1c(C)cc([16*])c1C', '[14*]c1nccs1', ['9', '14']]] |
Cl.O=C(CN1CCCCC1)Nc1cccc2c1OCO2 | {
"ESOL (logS)": -5.007119,
"LogP": 2.2615,
"Molecular Weight": 298.7700000000001,
"QED": 0.929845614011341
} | C14H19ClN2O3 | ['Cl', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1', '[5*]N[5*]', '[16*]c1cccc2c1OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1OCO2', ['5', '16']]] |
O=c1ccc2ccc(O)c(Cl)c2o1 | {
"ESOL (logS)": -2.1506118000000005,
"LogP": 2.1520000000000006,
"Molecular Weight": 196.58899999999997,
"QED": 0.6572054182510718
} | C9H5ClO3 | ['O=c1ccc2ccc(O)c(Cl)c2o1'] | [] |
CCCCCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 | {
"ESOL (logS)": -8.721020600000003,
"LogP": 3.854300000000003,
"Molecular Weight": 388.51800000000014,
"QED": 0.6001227529120902
} | C18H20N4O2S2 | ['[4*]CCCCC', '[5*]N1CN([5*])c2nc3ccccc3nc21', '[12*]S(=O)(=O)c1cccs1'] | [['[4*]CCCCC', '[5*]N1CN([5*])c2nc3ccccc3nc21', ['4', '5']], ['[5*]N1CN([5*])c2nc3ccccc3nc21', '[12*]S(=O)(=O)c1cccs1', ['5', '12']]] |
O=C(Nc1cnc2ccccc2c1)c1ccc2ncnn2c1 | {
"ESOL (logS)": -4.311421599999999,
"LogP": 2.5298,
"Molecular Weight": 289.298,
"QED": 0.6152167446793126
} | C16H11N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnc2ccccc2c1', '[16*]c1ccc2ncnn2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnc2ccccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2ncnn2c1', ['6', '16']]] |
O=C(Nc1ccccc1SC(F)F)NC1C2CCC(C2)C1CO | {
"ESOL (logS)": -7.490722200000002,
"LogP": 3.529800000000002,
"Molecular Weight": 342.4110000000001,
"QED": 0.7175502703271792
} | C16H20F2N2O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]SC(F)F', '[5*]N[5*]', '[15*]C1C2CCC(C2)C1[15*]', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1C2CCC(C2)C1[15*]', ['5', '15']], ['[8*]CO', '[15*]C1C2CCC(C2)C1[15*]', ['8', '15']], ['[11*]SC(F)F', '[16*]c1ccccc1[16*]', ['11', '16']]] |
COc1ccc(Cc2nn3c(-c4ccccc4Cl)nnc3s2)cc1 | {
"ESOL (logS)": -7.202923600000002,
"LogP": 4.105600000000003,
"Molecular Weight": 356.838,
"QED": 0.5519602210781502
} | C17H13ClN4OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccccc1Cl'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CNC(=O)c1cnc(C)nc1CCNC(=O)CC1CCCC1 | {
"ESOL (logS)": -6.642923399999999,
"LogP": 1.3836199999999987,
"Molecular Weight": 304.3940000000001,
"QED": 0.8314515781301132
} | C16H24N4O2 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1nc(C)ncc1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)ncc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[14*]c1nc(C)ncc1[16*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(O)[C@](C=C(C)C)(C2=O)C1(C)C | {
"ESOL (logS)": -12.464208600000006,
"LogP": 7.530900000000007,
"Molecular Weight": 488.6680000000003,
"QED": 0.18629776271300266
} | C32H40O4 | ['[7*]=C(C)C', '[7*]=CC[8*]', '[6*]C(=O)C1=C(O)[C@]2(C=[7*])C(=O)[C@@]([15*])(C[C@H]([15*])C2(C)C)C1=O', '[7*]=CC[8*]', '[7*]=C(C)C', '[16*]c1ccccc1', '[7*]=C(C)C'] | [['[6*]C(=O)C1=C(O)[C@]2(C=[7*])C(=O)[C@@]([15*])(C[C@H]([15*])C2(C)C)C1=O', '[16*]c1ccccc1', ['6', '16']], ['[7*]=C(C)C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[6*]C(=O)C1=C(O)[C@]2(C=[7*])C(=O)[C@@]([15*])(C[C@H]([15*])C2(C)C)C1=O', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[6*]C(... |
COc1ccc(OC)c(C23CCCC(C2)N(C)CC3)c1 | {
"ESOL (logS)": -5.597841400000001,
"LogP": 3.2197000000000022,
"Molecular Weight": 275.39199999999994,
"QED": 0.8451770714994624
} | C17H25NO2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[15*]C12CCCC(C1)N(C)CC2'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[15*]C12CCCC(C1)N(C)CC2', '[16*]c1ccc([16*])c([16*])c1', ['15', '16']]] |
O=C(OCc1ccc([N+](=O)[O-])cc1)c1cnccn1 | {
"ESOL (logS)": -5.1085042000000005,
"LogP": 1.7418,
"Molecular Weight": 259.221,
"QED": 0.47114772770470664
} | C12H9N3O4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
CCC[C@H]1[C@H](C)CCCN1C(=O)CN1C(=O)NC(=O)C1(C)C | {
"ESOL (logS)": -5.553062000000001,
"LogP": 1.7439999999999998,
"Molecular Weight": 309.4100000000001,
"QED": 0.8042970765945162
} | C16H27N3O3 | ['[8*]CCC', '[5*]N1CCC[C@@H](C)[C@@H]1[13*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC(=O)C1(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC[C@@H](C)[C@@H]1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC(=O)C1(C)C', ['8', '10']], ['[8*]CCC', '[5*]N1CCC[C@@H](C)[C@@H]1[13*]', ['8', '13']]] |
CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OCC)c(O)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -8.917222600000002,
"LogP": 3.027400000000001,
"Molecular Weight": 427.4130000000003,
"QED": 0.3504088460029243
} | C21H21N3O7 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(c2ccccc2)NC(=O)NC1[13*]', '[16*]c1cc([16*])c(O)c([N+](=O)[O-])c1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C1=C(c2ccccc2)NC(=O)NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(O)c([N+](=O)[O-])c1', ['3', '16']], ['[1*]C(=O)C1=C(c2ccccc2)NC(=O)NC1[13*]', '[16*]c1cc([16*])c(O)c([N+](=O)[O-])c1', ['13', '16']]] |
CN1C[C@@H]2CCCN2c2nc3ncc(C(=O)O)c(O)c3cc21 | {
"ESOL (logS)": -2.8288576,
"LogP": 1.4521999999999997,
"Molecular Weight": 300.31800000000004,
"QED": 0.8234877689167712
} | C15H16N4O3 | ['[16*]c1cnc2nc3c(cc2c1O)N(C)C[C@@H]1CCCN31', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1cnc2nc3c(cc2c1O)N(C)C[C@@H]1CCCN31', ['6', '16']]] |
c1ccc2[nH]c(CN3CCOCC3)nc2c1 | {
"ESOL (logS)": -3.2819993999999992,
"LogP": 1.3950999999999998,
"Molecular Weight": 217.27199999999996,
"QED": 0.8262272973755782
} | C12H15N3O | ['[14*]c1nc2ccccc2[nH]1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
Clc1cc(Cl)c2c(c1)C=C(C[NH+]1CCCC[C@H]1c1ncon1)CO2 | {
"ESOL (logS)": -5.873236200000001,
"LogP": 2.962300000000001,
"Molecular Weight": 367.2560000000001,
"QED": 0.9064953340416028
} | C17H18Cl2N3O2+ | ['[4*]CC1=Cc2cc(Cl)cc(Cl)c2OC1', '[5*][NH+]1CCCC[C@H]1[13*]', '[14*]c1ncon1'] | [['[4*]CC1=Cc2cc(Cl)cc(Cl)c2OC1', '[5*][NH+]1CCCC[C@H]1[13*]', ['4', '5']], ['[5*][NH+]1CCCC[C@H]1[13*]', '[14*]c1ncon1', ['13', '14']]] |
CCc1ccccc1NC(=O)CN1CCN(C(=O)COc2ccccc2C#N)CC1 | {
"ESOL (logS)": -8.5821126,
"LogP": 2.28238,
"Molecular Weight": 406.48600000000016,
"QED": 0.7625078042658355
} | C23H26N4O3 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1cccc... |
CCCCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1 | {
"ESOL (logS)": -9.472480400000002,
"LogP": 4.461300000000005,
"Molecular Weight": 307.39700000000005,
"QED": 0.6466742022266696
} | C19H21N3O | ['[8*]CCCC', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CCCC', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cc(C)cc(NC(=O)CN(C)CCN2CCOCC2)c1 | {
"ESOL (logS)": -6.792358599999999,
"LogP": 1.5059399999999996,
"Molecular Weight": 305.422,
"QED": 0.8650937815298865
} | C17H27N3O2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']]] |
O=C(CCSc1nc2ccccc2s1)N1CCN(c2cc[nH+]cc2)CC1 | {
"ESOL (logS)": -7.453417600000002,
"LogP": 2.9414000000000007,
"Molecular Weight": 385.5380000000002,
"QED": 0.6338584396228549
} | C19H21N4OS2+ | ['[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2s1', '[5*]N1CCN([5*])CC1', '[16*]c1cc[nH+]cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc[nH+]cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2s1', ['11', '14']]] |
Cc1cc(Br)ccc1NC(=O)CN1C(=O)C2C3CC(c4ccccc4)C(C3)C2C1=O | {
"ESOL (logS)": -8.029767200000002,
"LogP": 4.120820000000003,
"Molecular Weight": 467.3630000000002,
"QED": 0.6885273880726717
} | C24H23BrN2O3 | ['[16*]c1ccc(Br)cc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)C2C3CC([15*])C(C3)C2C1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)C2C3CC([15*])C(C3)C2C1=O', ['8', '10']], ['[10*]N1C(=O)C2C3CC([15*])C(C3)C2C1=O', '[16*]c1ccccc1', ['15', '16']]] |
COc1ccccc1N1CCN(C(=O)C2=CC=CN3CCS(=O)(=O)N=C23)CC1 | {
"ESOL (logS)": -4.689433200000002,
"LogP": 0.8414000000000001,
"Molecular Weight": 402.4760000000002,
"QED": 0.7453109296729522
} | C19H22N4O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C1=CC=CN2CCS(=O)(=O)N=C12'] | [['[1*]C(=O)C1=CC=CN2CCS(=O)(=O)N=C12', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
N#Cc1ccc(Cl)c(NCC(=O)NC2CCOc3ccccc32)c1 | {
"ESOL (logS)": -6.5792030000000015,
"LogP": 3.263580000000002,
"Molecular Weight": 341.798,
"QED": 0.8947210853672865
} | C18H16ClN3O2 | ['[16*]c1cc(C#N)ccc1Cl', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]NC1CCOc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]NC1CCOc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl', ['5', '16']]] |
O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc2ccccc2n1 | {
"ESOL (logS)": -5.818788200000001,
"LogP": 2.9765000000000015,
"Molecular Weight": 346.3860000000001,
"QED": 0.6842791410561981
} | C21H18N2O3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc2C1', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']]] |
Cc1cnn(CCC(=O)N2CCOC(c3nc(C(C)(C)C)n[nH]3)C2)c1 | {
"ESOL (logS)": -5.4922086000000006,
"LogP": 1.5973199999999996,
"Molecular Weight": 346.43500000000006,
"QED": 0.9081460124771155
} | C17H26N6O2 | ['[9*]n1cc(C)cn1', '[1*]C(=O)CC[8*]', '[5*]N1CCOC([13*])C1', '[14*]c1n[nH]c([14*])n1', '[8*]C(C)(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]C(C)(C)C', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1n[nH]c([14*])n1', ['13', '14']]] |
Cc1ccc(OCC(=O)Nc2cc(C(C)(C)C)cc(Cl)c2O)c(-n2cnnc2)c1 | {
"ESOL (logS)": -8.261660200000003,
"LogP": 4.2497200000000035,
"Molecular Weight": 414.89300000000014,
"QED": 0.6089940247983948
} | C21H23ClN4O3 | ['[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc([16*])c(O)c(Cl)c1', '[8*]C(C)(C)C', '[9*]n1cnnc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(O)c(Cl)c1', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c(Cl)c1', ['8', '16']], ['[9*]n1cnnc1', '[16*]c1ccc(C)cc1[16*]', ['9', '16']]] |
COC(=O)[C@H](c1ccc(N)cc1)[C@H]1CCCCN1 | {
"ESOL (logS)": -4.254146199999999,
"LogP": 1.6674999999999998,
"Molecular Weight": 248.32599999999994,
"QED": 0.630592000253902
} | C14H20N2O2 | ['[3*]OC', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccc(N)cc1', '[13*][C@H]1CCCCN1'] | [['[1*]C(=O)C([8*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([8*])[8*]', '[13*][C@H]1CCCCN1', ['8', '13']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccc(N)cc1', ['8', '16']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | {
"ESOL (logS)": -16.067615799999988,
"LogP": -3.3757000000000144,
"Molecular Weight": 948.1139999999996,
"QED": 0.06461641934432438
} | C42H65N11O12S | ['[8*][C@@H](C)CC', '[13*][C@@H]1CSCCCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*]CC(N)=O', '[8*]CC(N)=O', '[8*]CCC(N)=O'... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*... |
Cc1nn(C)c2ncc(C(=O)c3ccccc3O)cc12 | {
"ESOL (logS)": -3.9755771999999996,
"LogP": 2.2133199999999995,
"Molecular Weight": 267.288,
"QED": 0.7227541842040136
} | C15H13N3O2 | ['[16*]c1cnc2c(c1)c(C)nn2C', '[6*]C([6*])=O', '[16*]c1ccccc1O'] | [['[6*]C([6*])=O', '[16*]c1cnc2c(c1)c(C)nn2C', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
CCCCOc1ccc(C(=O)Nc2nonc2C)cc1 | {
"ESOL (logS)": -7.3607182,
"LogP": 2.8092200000000007,
"Molecular Weight": 275.308,
"QED": 0.8201157322420378
} | C14H17N3O3 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nonc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nonc1C', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COCc1ccccc1NC(=O)Cn1nc(-c2ccccc2)ccc1=O | {
"ESOL (logS)": -7.7483200000000005,
"LogP": 2.695400000000001,
"Molecular Weight": 349.39000000000004,
"QED": 0.7425266294363384
} | C20H19N3O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)C[C@H](N)C(=O)NCCCS(=O)(=O)Oc1ccc(Cl)c2cccnc12 | {
"ESOL (logS)": -10.098542400000001,
"LogP": 2.4765000000000006,
"Molecular Weight": 413.9270000000001,
"QED": 0.48214504553159365
} | C18H24ClN3O4S | ['[1*]C(=O)[C@@H](N)CC(C)C', '[5*]N[5*]', '[3*]OS(=O)(=O)CCC[4*]', '[16*]c1ccc(Cl)c2cccnc12'] | [['[1*]C(=O)[C@@H](N)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)CCC[4*]', '[16*]c1ccc(Cl)c2cccnc12', ['3', '16']], ['[3*]OS(=O)(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
COc1ccccc1OCCCc1cncc(C(N)=O)c1 | {
"ESOL (logS)": -7.8516932,
"LogP": 2.2007000000000003,
"Molecular Weight": 286.33099999999996,
"QED": 0.7917652137723155
} | C16H18N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCC[8*]', '[16*]c1cncc([16*])c1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(N)=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[4*]CCC[8*]', '[16*]c1cncc([16*])c1', ['8', '16']]] |
O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2N1 | {
"ESOL (logS)": -11.801334200000003,
"LogP": 3.056400000000001,
"Molecular Weight": 531.5810000000002,
"QED": 0.312961505117349
} | C27H34FN3O7 | ['O=C(O)C(=O)O', '[16*]c1ccc2c(c1)NC(=O)CC2', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCF'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCF', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)NC(=O)CC2', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
COc1ccc(NC(=O)N2CC[NH+](C3CCCC3)CC2)cc1 | {
"ESOL (logS)": -4.546592799999999,
"LogP": 1.3701999999999996,
"Molecular Weight": 304.414,
"QED": 0.8858415496203003
} | C17H26N3O2+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC[NH+]([5*])CC1', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[NH+]([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CC[NH+]([5*])CC1', '[15*]C1CCCC1', ['5', '15']]] |
COc1cccc(OS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1 | {
"ESOL (logS)": -5.352496199999999,
"LogP": 1.6324999999999996,
"Molecular Weight": 320.326,
"QED": 0.7115429762709398
} | C14H12N2O5S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]OS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1', '[16*]c1cccc([16*])c1', ['3', '16']]] |
NC(=O)c1ccc(NC(=O)c2ccnnc2)cc1N1CCCCC1 | {
"ESOL (logS)": -5.500709400000001,
"LogP": 1.8180999999999998,
"Molecular Weight": 325.3720000000002,
"QED": 0.8926129427119351
} | C17H19N5O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccnnc1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccnnc1', ['6', '16']]] |
CN(C)C(=O)N1CCC(C(=O)OC2CCCC2n2cccn2)CC1 | {
"ESOL (logS)": -5.008909,
"LogP": 1.9134999999999995,
"Molecular Weight": 334.4200000000001,
"QED": 0.7920948116204436
} | C17H26N4O3 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCCC1[15*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1[15*]', ['3', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[9*]n1cccn1', '[15*]C1CCCC1[15*]', ['9', '15']]] |
COc1ccc(C2C3C(=NN2C)c2ccccc2OC3c2ccccc2)cc1 | {
"ESOL (logS)": -7.139419400000002,
"LogP": 4.835900000000004,
"Molecular Weight": 370.45200000000006,
"QED": 0.6617910339796244
} | C24H22N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*]C1Oc2ccccc2C2=NN(C)C([13*])C21', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*]C1Oc2ccccc2C2=NN(C)C([13*])C21', '[16*]c1ccc([16*])cc1', ['13', '16']], ['[13*]C1Oc2ccccc2C2=NN(C)C([13*])C21', '[16*]c1ccccc1', ['13', '16']]] |
CN(C(=O)c1ccc(N)cc1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -4.212211,
"LogP": 2.3166,
"Molecular Weight": 284.31500000000005,
"QED": 0.859506649303354
} | C16H16N2O3 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(N)cc1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']]] |
Cc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1=O | {
"ESOL (logS)": -9.044096000000005,
"LogP": 5.213820000000005,
"Molecular Weight": 681.8370000000002,
"QED": 0.36837839090966845
} | C42H43N5O4 | ['[7*]=Cc1ccccc1C', '[5*]N1CC(=[7*])C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1', '[1*]C(=O)C[8*]', '[15*][C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N1CC(=[7*])C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1', ['1', '5']], ['[7*]=Cc1ccccc1C', '[5*]N1CC(=[7*])C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1', ['7', '7']], ['[1*]C(=O)C[8*]', '[15*][C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12', ['8', '15']]] |
C/C=C(/C)C(=O)O[C@H]1C2=CC(=O)C(OC)=C(OC)[C@@]23COc2c4c(cc(c23)[C@H](OC(C)=O)[C@H](C)[C@]1(C)O)OCO4 | {
"ESOL (logS)": -8.052093800000002,
"LogP": 2.9419000000000013,
"Molecular Weight": 556.5640000000003,
"QED": 0.42345664594350174
} | C29H32O11 | ['[7*]=CC', '[1*]C(=O)C(=[7*])C', '[3*]O[3*]', '[3*]O[C@H]1c2cc3c(c4c2[C@]2(CO4)C(=CC(=O)C(OC)=C2OC)[C@H]([15*])[C@@](C)(O)[C@H]1C)OCO3', '[1*]C(C)=O'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[C@H]1c2cc3c(c4c2[C@]2(CO4)C(=CC(=O)C(OC)=C2OC)[C@H]([15*])[C@@](C)(O)[C@H]1C)OCO3', ['1', '3']], ['[3*]O[3*]', '[3*]O[C@H]1c2cc3c(c4c2[C@]2(CO4)C(=CC(=O)C(OC)=C2OC)[C@H]([15*])[C@@](C)(O)[C@H]1C)OCO3', ['3', '15']], ['[7*]=CC', '[1*]C(=O)C(=[7*])C'... |
O=C(N[C@H]1CNCCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1 | {
"ESOL (logS)": -8.662952,
"LogP": 2.145599999999999,
"Molecular Weight": 550.5200000000003,
"QED": 0.16771629648189978
} | C28H26N2O10 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CCCNC[C@@H]1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(O)c([16*])c(O)c1', '[6*]C([6*])=O', '[16*]c1cccc(O)c1[16*]', '[6*]C(=O)O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CCCNC[C@@H]1[15*]', ['3', '15']], ['[5*]N[5*]', '[15*][C@H]1CCCNC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(O)c([16*])c(O)c1', ['6', '16']... |
O=C(Cn1nnc2ccccc21)Nc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -5.6616428,
"LogP": 3.088800000000001,
"Molecular Weight": 320.274,
"QED": 0.8065698371599536
} | C15H11F3N4O | ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Cc1c(F)cccc1F)NC1CCOc2c(Cl)cccc21 | {
"ESOL (logS)": -6.350509600000002,
"LogP": 3.8007000000000026,
"Molecular Weight": 337.753,
"QED": 0.9247969420113445
} | C17H14ClF2NO2 | ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', '[5*]NC1CCOc2c(Cl)cccc21'] | [['[1*]C(=O)C[8*]', '[5*]NC1CCOc2c(Cl)cccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
CC(O)(CCc1ccccc1)CNS(=O)(=O)c1cccs1 | {
"ESOL (logS)": -8.160247,
"LogP": 2.4102000000000006,
"Molecular Weight": 325.455,
"QED": 0.8213752772394881
} | C15H19NO3S2 | ['[4*]CC(C)(O)CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[4*]CC(C)(O)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[4*]CC(C)(O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)C[C@@H](CCO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C | {
"ESOL (logS)": -11.7739224,
"LogP": 2.5404,
"Molecular Weight": 449.5920000000002,
"QED": 0.41422483522699904
} | C24H39N3O5 | ['[4*][C@H](CCO)CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*][C@H](CCO)CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', ... |
COC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OCCN)c1.Cl | {
"ESOL (logS)": -10.009081600000002,
"LogP": 2.932820000000001,
"Molecular Weight": 493.77500000000026,
"QED": 0.41754570733507423
} | C19H23Cl3N4O5 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c(Cl)c1Cl', '[3*]O[3*]', '[4*]CCN', 'Cl'] | [['[1*]C(=O)[C@@H]([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCN', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*]... |
COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)CC1 | {
"ESOL (logS)": -9.060336600000001,
"LogP": 2.650500000000001,
"Molecular Weight": 435.56800000000015,
"QED": 0.37448199865174714
} | C26H33N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCCC[8*]', '[10*]N1C(=O)C2C3C=CC(C4CC34)C2C1=O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CCCC[8*]', '[10*]N1C(=O)C2C3C=CC(C4CC34)C2C1=O', ['8', '10']]] |
CC(C)(C)Oc1ccc(F)c(C(C)(C)N)c1C#N | {
"ESOL (logS)": -4.541107800000001,
"LogP": 3.068480000000001,
"Molecular Weight": 250.31699999999995,
"QED": 0.8770988143900598
} | C14H19FN2O | ['[4*]C(C)(C)C', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1C#N', '[8*]C(C)(C)N'] | [['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1C#N', ['3', '16']], ['[8*]C(C)(C)N', '[16*]c1ccc(F)c([16*])c1C#N', ['8', '16']]] |
CN(C)c1cc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1 | {
"ESOL (logS)": -6.7032322,
"LogP": 2.2403999999999993,
"Molecular Weight": 335.7710000000001,
"QED": 0.5160590150926005
} | C15H16ClN4O3+ | ['[5*]N(C)C', '[1*]C(=O)C[n+]1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1Cl'] | [['[1*]C(=O)C[n+]1ccc([16*])cc1', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[1*]C(=O)C[n+]1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1Cl', ['5', '16']]] |
Cc1cc(NC(=O)NCC(=O)Nc2cccnc2)ccc1F | {
"ESOL (logS)": -5.7205874,
"LogP": 2.28932,
"Molecular Weight": 302.309,
"QED": 0.8100049226777866
} | C15H15FN4O2 | ['[16*]c1ccc(F)c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']]] |
O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(NC1CCc2ccccc21)CC3 | {
"ESOL (logS)": -8.574457200000005,
"LogP": 5.188900000000004,
"Molecular Weight": 478.6210000000003,
"QED": 0.38627814911778036
} | C29H26N4OS | ['[9*]n1cnc2sc3c(c2c1=O)CCC([15*])C3', '[8*]C[8*]', '[16*]c1cccc2cccnc12', '[5*]NC1CCc2ccccc21'] | [['[5*]NC1CCc2ccccc21', '[9*]n1cnc2sc3c(c2c1=O)CCC([15*])C3', ['5', '15']], ['[8*]C[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCC([15*])C3', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
Nc1cccc(CCC(=O)NCCS(N)(=O)=O)c1 | {
"ESOL (logS)": -5.252163400000001,
"LogP": -0.3938999999999986,
"Molecular Weight": 271.342,
"QED": 0.6107413494791185
} | C11H17N3O3S | ['[16*]c1cccc(N)c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CCS(N)(=O)=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCS(N)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc(N)c1', ['8', '16']]] |
CCNC(=O)CN1CCN(C(=O)c2cc(CC)n[nH]2)CC1 | {
"ESOL (logS)": -4.878480200000001,
"LogP": -0.133999999999999,
"Molecular Weight": 293.37100000000004,
"QED": 0.7919732722550694
} | C14H23N5O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[8*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
O=C(NCCCNC(=O)C1CCC1)c1cnc2ccoc2c1 | {
"ESOL (logS)": -6.9266651999999995,
"LogP": 1.8639999999999992,
"Molecular Weight": 301.346,
"QED": 0.7976840720118877
} | C16H19N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1', '[16*]c1cnc2ccoc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cnc2ccoc2c1', ['6', '16']]] |
[C-]#[N+]c1cc(-c2ccnc(Nc3cnn(C4CCNCC4)c3)c2)ccc1OCC1CCN(C(C)=O)CC1 | {
"ESOL (logS)": -10.548450500000005,
"LogP": 4.801290000000004,
"Molecular Weight": 499.6190000000004,
"QED": 0.45416277909860564
} | C28H33N7O2 | ['[5*][N+]#[C-]', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[15*]C1CCNCC1', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*][N+]#[C-]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[4... |
CCC(C)NC(=O)CS(=O)(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -6.0066238,
"LogP": 1.6834199999999997,
"Molecular Weight": 269.366,
"QED": 0.884315162464576
} | C13H19NO3S | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccc(C)cc1'] | [['[1*]C(=O)CS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']]] |
O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -6.107323600000002,
"LogP": 2.3142000000000005,
"Molecular Weight": 383.4480000000002,
"QED": 0.8441456091035097
} | C21H25N3O4 | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2', ['5', '16']]] |
Cn1ccc2c(C(=O)N3CCC(C(N)=O)CC3)cccc21 | {
"ESOL (logS)": -3.7801053999999996,
"LogP": 1.5157999999999996,
"Molecular Weight": 285.347,
"QED": 0.9085465084538957
} | C16H19N3O2 | ['[16*]c1cccc2c1ccn2C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2c1ccn2C', ['6', '16']]] |
CC(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12 | {
"ESOL (logS)": -5.0918274,
"LogP": 2.4663000000000004,
"Molecular Weight": 270.33199999999994,
"QED": 0.8040123570604752
} | C16H18N2O2 | ['[6*]C(C)=O', '[9*]n1cc([16*])c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[6*]C(C)=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
CCOC(=O)c1c(-c2ccc(C#N)cc2)coc1N | {
"ESOL (logS)": -4.876441600000001,
"LogP": 2.5771800000000002,
"Molecular Weight": 256.261,
"QED": 0.8522465604458093
} | C14H12N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1coc(N)c1[16*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1coc(N)c1[16*]', ['6', '16']], ['[16*]c1coc(N)c1[16*]', '[16*]c1ccc(C#N)cc1', ['16', '16']]] |
CC(=O)c1c(C)nn(CC(=O)N2CCC[C@H](c3cccc(C(=O)[O-])c3)C2)c1C | {
"ESOL (logS)": -6.442639200000001,
"LogP": 1.4722399999999998,
"Molecular Weight": 382.44000000000017,
"QED": 0.7299960842660532
} | C21H24N3O4- | ['[6*]C(C)=O', '[9*]n1nc(C)c([16*])c1C', '[1*]C(=O)C[8*]', '[5*]N1CCC[C@H]([15*])C1', '[16*]c1cccc([16*])c1', '[6*]C(=O)[O-]'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[6*]C(C)=O', '[9*]n1nc(C)c([16*])c1C', ['6', '16']], ['[6*]C(=O)[O-]', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[5*]N1CCC[C@H]([15*])C1', '[16*]c1cccc([16*])c1', ['15', '16']]] |
CC(=O)N1CCN(c2cc(C)nc(N3CCCCC3)n2)CC1 | {
"ESOL (logS)": -3.7807486000000003,
"LogP": 1.44382,
"Molecular Weight": 303.4100000000001,
"QED": 0.8274058437607423
} | C16H25N5O | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[14*]c1cc(C)nc([14*])n1', '[5*]N1CCCCC1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N1CCCCC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']]] |
Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] | {
"ESOL (logS)": -4.9595196,
"LogP": 1.62322,
"Molecular Weight": 345.30500000000006,
"QED": 0.5783834073497661
} | C17H13F2N3O3 | ['[14*]c1c(C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c(C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-])c1ccccc1 | {
"ESOL (logS)": -8.3580532,
"LogP": 2.5579,
"Molecular Weight": 342.35100000000006,
"QED": 0.47354111605165305
} | C18H18N2O5 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1[N+](=O)[O-]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[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']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[N+](=O)[O-]', ['8', '16']]] |
O=C1c2ccccc2C(=O)N1CCCCN1CCC(n2c(O)nc3ccccc32)CC1 | {
"ESOL (logS)": -8.5894574,
"LogP": 3.4552000000000023,
"Molecular Weight": 418.49700000000007,
"QED": 0.4899880946777619
} | C24H26N4O3 | ['[10*]N1C(=O)c2ccccc2C1=O', '[4*]CCCC[8*]', '[5*]N1CCC([15*])CC1', '[9*]n1c(O)nc2ccccc21'] | [['[4*]CCCC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCCC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[9*]n1c(O)nc2ccccc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
NC(=O)c1n[nH]c2ccc(NC(=O)C3CC3c3ccccc3F)cc12 | {
"ESOL (logS)": -6.1038734,
"LogP": 2.5431,
"Molecular Weight": 338.34200000000004,
"QED": 0.6811888133218875
} | C18H15FN4O2 | ['[6*]C(N)=O', '[14*]c1n[nH]c2ccc([16*])cc12', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', ['5', '16']], ['[6*]C(N)=O', '[14*]c1n[nH]c2ccc([16*])cc12', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1F', ['15', '16']]] |
Cc1[nH]nc(CCC(=O)NCC2COc3ccccc3C2)c1C | {
"ESOL (logS)": -6.618869400000001,
"LogP": 2.3266400000000003,
"Molecular Weight": 313.40100000000007,
"QED": 0.8900527671348512
} | C18H23N3O2 | ['[14*]c1n[nH]c(C)c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1COc2ccccc2C1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1n[nH]c(C)c1C', ['8', '14']], ['[4*]C[8*]', '[15*]C1COc2ccccc2C1', ['8', '15']]] |
Cc1cc(=O)[nH]c(CCNC(=O)c2cnc(C(C)(C)C)[nH]c2=O)n1 | {
"ESOL (logS)": -4.5984518,
"LogP": 0.43161999999999995,
"Molecular Weight": 331.3760000000001,
"QED": 0.7501430325717127
} | C16H21N5O3 | ['[14*]c1nc(C)cc(=O)[nH]1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(=O)[nH]1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(=O)[nH]1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1nc(C)cc(=O)[nH]1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1ncc([16*])c(=O)[nH]1', ['8', '14']]] |
O=C(Cn1cnc2ccccc21)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.135525000000001,
"LogP": 3.681700000000002,
"Molecular Weight": 315.16999999999996,
"QED": 0.6911275642022077
} | C15H11BrN2O | ['[6*]C(=O)C[8*]', '[9*]n1cnc2ccccc21', '[16*]c1ccc(Br)cc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
CC(=O)NC[C@H]1CN(c2ccc(/C=C(\C#N)n3nc4ccccc4n3)cc2)C(=O)O1 | {
"ESOL (logS)": -7.027963200000002,
"LogP": 2.4142800000000006,
"Molecular Weight": 402.41400000000016,
"QED": 0.6559137663206557
} | C21H18N6O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', '[7*]=Cc1ccc([16*])cc1', '[7*]=C(C#N)n1nc2ccccc2n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C(C#N)n1nc2ccccc2n1', ['7', '7']], ['[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])OC1=O', '[7*]=Cc1ccc([16*])cc1', ['10', '16']]] |
O=C(c1ccco1)N1CCN(C2CN(C3CCCC3)S(=O)(=O)C2)CC1 | {
"ESOL (logS)": -4.6345402,
"LogP": 0.994,
"Molecular Weight": 367.4710000000002,
"QED": 0.7966389729235887
} | C17H25N3O4S | ['[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CCN([5*])CC1', '[5*]N1CC([15*])CS1(=O)=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[5*]N1CC([15*])CS1(=O)=O', ['5', '15']], ['[5*]N1CC([15*])CS1(=O)=O', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Cn1c(SCCCCC(N)=O)nc2sccc2c1=O | {
"ESOL (logS)": -6.759812,
"LogP": 1.7427,
"Molecular Weight": 297.4050000000001,
"QED": 0.5003145335885844
} | C12H15N3O2S2 | ['[14*]c1nc2sccc2c(=O)n1C', '[11*]S[11*]', '[4*]CCCCC(N)=O'] | [['[4*]CCCCC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2sccc2c(=O)n1C', ['11', '14']]] |
CC(NC(=O)Nc1ccncc1)C(C)(C)c1ccccc1 | {
"ESOL (logS)": -6.541647000000001,
"LogP": 3.5694000000000026,
"Molecular Weight": 283.375,
"QED": 0.9009380190553389
} | C17H21N3O | ['[4*]C(C)C([8*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[4*]C(C)C([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)c1csc(C(=O)N2CCN(CCc3ccccc3)CC2)c1 | {
"ESOL (logS)": -6.503327400000001,
"LogP": 1.8475000000000001,
"Molecular Weight": 343.45200000000006,
"QED": 0.9008426824942207
} | C18H21N3O2S | ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1ccc(S(=O)(=O)N(C)CC(C)C)c(N)c1 | {
"ESOL (logS)": -5.845453000000001,
"LogP": 1.3318999999999999,
"Molecular Weight": 300.38000000000005,
"QED": 0.6542739094989819
} | C13H20N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1N', '[5*]N([5*])C', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]CC(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1N', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1N', ['6', '16']]] |
Cn1c(-c2cccc(Cl)c2)nc(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc21 | {
"ESOL (logS)": -5.930887600000002,
"LogP": 2.5914,
"Molecular Weight": 424.88800000000026,
"QED": 0.6981344977540084
} | C22H21ClN4O3 | ['[14*]c1nc(=O)c2cc([16*])ccc2n1C', '[16*]c1cccc(Cl)c1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1nc(=O)c2cc([16*])ccc2n1C', ['6', '16']], ['[14*]c1nc(=O)c2cc([16*])ccc2n1C', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
COc1ccc(CCNC(=O)Cc2ccc3c(c2)OCO3)cc1OC | {
"ESOL (logS)": -8.2233068,
"LogP": 2.3339,
"Molecular Weight": 343.37900000000013,
"QED": 0.8357986147220304
} | C19H21NO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)OCO2', '[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']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CC(C)(CO)NC(=O)CCc1ccc(Br)cc1 | {
"ESOL (logS)": -6.5665591999999995,
"LogP": 2.2687999999999997,
"Molecular Weight": 300.19599999999997,
"QED": 0.8761681799289686
} | C13H18BrNO2 | ['[4*]C(C)(C)CO', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CCc1cn[nH]c1C1CCCN(c2cc(COC)ncn2)C1 | {
"ESOL (logS)": -6.4569178,
"LogP": 2.2925000000000004,
"Molecular Weight": 301.394,
"QED": 0.9175304760877582
} | C16H23N5O | ['[8*]CC', '[14*]c1[nH]ncc1[16*]', '[5*]N1CCCC([15*])C1', '[14*]c1cc([14*])ncn1', '[4*]C[8*]', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCCC([15*])C1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])ncn1', ['8', '14']], ['[8*]CC', '[14*]c1[nH]ncc1[16*]', ['8', '16']], ['[14*]c1[nH]ncc1[16*]', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CCC(COC)NC(=O)c1cccc(Br)c1 | {
"ESOL (logS)": -6.756704800000001,
"LogP": 2.603900000000001,
"Molecular Weight": 286.169,
"QED": 0.9032136373885806
} | C12H16BrNO2 | ['[4*]CC([4*])CC', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])CC', ['3', '4']], ['[4*]CC([4*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']]] |
C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)C=C(C)C)C[C@]2(C)OC(C)=O | {
"ESOL (logS)": -7.368999000000001,
"LogP": 2.2117999999999993,
"Molecular Weight": 520.5750000000003,
"QED": 0.23940565473939657
} | C27H36O10 | ['[7*]=CC', '[1*]C(=O)C(=[7*])C', '[3*]O[3*]', '[15*][C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H]([15*])C[C@@]2([15*])C', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=C(C)C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H]([15*])C[C@@]2([15*])C', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)... |
O=C1CC(C(F)(F)F)Cc2nc3c(Br)cc(Br)cc3cc21 | {
"ESOL (logS)": -5.523097200000002,
"LogP": 5.067200000000002,
"Molecular Weight": 423.0260000000001,
"QED": 0.5929748167398066
} | C14H8Br2F3NO | ['[15*]C1CC(=O)c2cc3cc(Br)cc(Br)c3nc2C1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[15*]C1CC(=O)c2cc3cc(Br)cc(Br)c3nc2C1', ['8', '15']]] |
CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C3)sc12 | {
"ESOL (logS)": -11.190470400000002,
"LogP": 5.233700000000004,
"Molecular Weight": 548.5870000000001,
"QED": 0.42106460623332137
} | C26H27F3N4O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(C)=O', '[14*]c1nc2c([16*])ccc([16*])c2s1', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CC[C@H]([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2c([16*])ccc([16*])c2s1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([16*])ccc([16*])c2s1', ['5', '14']], ['[5*]N([5*])[5*... |
CCCCN(C)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 | {
"ESOL (logS)": -8.849340800000002,
"LogP": 4.276100000000003,
"Molecular Weight": 334.41900000000004,
"QED": 0.5403114531005043
} | C21H22N2O2 | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C(=O)C([6*])=O', '[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([6*])=O', '[14*]c1[nH]c2ccccc2c1[16*]', ['6', '16']], ['[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -15.820345000000003,
"LogP": 6.979600000000007,
"Molecular Weight": 337.93499999999995,
"QED": 0.38631938077332867
} | C20H32ClNO | ['[1*]C(=O)CCCCCCCCCCCCC', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCC(=O)NCC#Cc2ccc(C#CCNC(=O)CNC(=O)CN(Cc3ccccc3)Cc3c(-c4ccc(NC(=O)NCC)cc4)nc4n(Cc5c(F)cccc5F)cc(C(=O)OCC)c(=O)n34)cc2)Cc2ccccc2)cc1 | {
"ESOL (logS)": -36.9954588,
"LogP": 8.501200000000011,
"Molecular Weight": 1607.6939999999997,
"QED": 0.01112262560625148
} | C86H82F4N16O12 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cc([16*])c(=O)n2c([14*])c([14*])nc12', '[8*]C[8*]', '[16*]c1c(F)cccc1F', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC#Cc1ccc(C#CC[4*])cc1'... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[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*]N[5*]', ['1', '5']], ['[1*]C(... |
Cc1cccc(OC[11C@@H](O)CNC(C)C)c1 | {
"ESOL (logS)": -6.419975488319999,
"LogP": 1.7327199999999998,
"Molecular Weight": 222.3164336,
"QED": 0.7699708136939571
} | C13H21NO2 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]C[11CH](O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C[11CH](O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]C[11CH](O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']]] |
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCCCC[n+]3ccccc3)c(OC)c2)ccc1OCCCCC[n+]1ccccc1 | {
"ESOL (logS)": -24.276375600000005,
"LogP": 7.032300000000008,
"Molecular Weight": 664.843,
"QED": 0.03886772908892781
} | C41H48N2O6+2 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CCCCC[n+]1ccccc1', '[3*]OC', '[3*]O[3*]', '[4*]CCCCC[n+]1ccccc1'] | [['[3*]O[3*]', '[4*]CCCCC[n+]1ccccc1', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCC[n+]1ccccc1', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1... |
CCn1c(SCC(=O)NCCc2ccccc2)nc2c(c1=O)SC(C)C2 | {
"ESOL (logS)": -8.706252200000002,
"LogP": 2.7509000000000015,
"Molecular Weight": 389.54600000000016,
"QED": 0.5827006075724933
} | C19H23N3O2S2 | ['[8*]CC', '[9*]n1c([14*])nc2c(c1=O)SC(C)C2', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nc2c(c1=O)SC(C)C2', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2c(c1=O)SC(C)C2', ['11', '14']]] |
O=C(C[C@@H]1C/C=C/CCC(=O)N[C@@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1 | {
"ESOL (logS)": -8.549793800000003,
"LogP": 4.103300000000003,
"Molecular Weight": 454.9540000000003,
"QED": 0.5257802885109614
} | C25H27ClN2O4 | ['[1*]C(=O)C[8*]', '[13*][C@H]1COC(=O)[C@H]([15*])C/C=C/CCC(=O)N1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[13*][C@H]1COC(=O)[C@H]([15*])C/C=C/CCC(=O)N1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[13*][C@H]1COC(=O)[C@H]([15*])C/C=C/CCC(=O)N1', '[16*]c1ccccc1', ['13', '16']]] |
Cc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1CCN(C)C | {
"ESOL (logS)": -12.824609600000004,
"LogP": 5.758420000000006,
"Molecular Weight": 660.775,
"QED": 0.22581392296307237
} | C38H40N6O5 | ['[9*]n1c([14*])cc([16*])c1C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[16*]c1ccc(O)cc1', '[16*]c1cnn(C)c1', '[16*]c1cc2c(cc1[16*])OCO2', '[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1C', '[4*]CC[8*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1C', ['1', '5']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc([16*])c1C', ['6', '16']], [... |
O=C1CC(Cc2ccccc2)CN1Cc1cncnc1 | {
"ESOL (logS)": -5.5621724,
"LogP": 2.0678,
"Molecular Weight": 267.332,
"QED": 0.8515934164158603
} | C16H17N3O | ['[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1cncnc1'] | [['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cncnc1', ['8', '16']]] |
COc1cccc(-c2cc(C)c3ncc(CSCCc4ccccc4)n3c2)c1 | {
"ESOL (logS)": -10.815281800000005,
"LogP": 5.7942200000000055,
"Molecular Weight": 388.53600000000006,
"QED": 0.3746784867896584
} | C24H24N2OS | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1cnc2c(C)cc([16*])cn12', '[4*]C[8*]', '[11*]S[11*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cnc2c(C)cc([16*])cn12', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[14*]c1cnc2c(C)cc([16*])cn12', ['16', '16']]] |
Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 | {
"ESOL (logS)": -8.4854774,
"LogP": 2.0817999999999994,
"Molecular Weight": 464.50700000000023,
"QED": 0.3974812044350555
} | C22H20N6O4S | ['[14*]c1nnc([14*])n1C', '[8*]C[8*]', '[14*]c1nn(C)c(=O)c2ccccc12', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[8*]C[8*]', '[14*]c1nn(C)c(=O)c2ccccc12', ['8', '14']], ['[11*]S[11... |
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