smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cc2c(NC(=O)N[C@H]3CC[C@H](c4nc(C)cs4)C3)c(F)ccc2cn1 | {
"ESOL (logS)": -7.1379512000000025,
"LogP": 4.905040000000003,
"Molecular Weight": 384.4800000000001,
"QED": 0.6745145727359919
} | C20H21FN4OS | ['[16*]c1c(F)ccc2cnc(C)cc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])C1', '[14*]c1nc(C)cs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(F)ccc2cnc(C)cc12', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])C1', ['5', '15']], ['[14*]c1nc(C)cs1', '[15*][C@H]1CC[C@H]([15*])C1', ['14', '15']]] |
Cc1c(N)cccc1-c1nnnn1CCC(F)(F)F | {
"ESOL (logS)": -4.721090799999999,
"LogP": 2.1831199999999997,
"Molecular Weight": 271.2459999999999,
"QED": 0.8685840227560614
} | C11H12F3N5 | ['[16*]c1cccc(N)c1C', '[9*]n1nnnc1[14*]', '[8*]CCC(F)(F)F'] | [['[8*]CCC(F)(F)F', '[9*]n1nnnc1[14*]', ['8', '9']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc(N)c1C', ['14', '16']]] |
Cc1cc(C(=O)NNC(=O)c2cccc(F)c2)c(C)o1 | {
"ESOL (logS)": -4.032369600000001,
"LogP": 2.11034,
"Molecular Weight": 276.26700000000005,
"QED": 0.8251527088701102
} | C14H13FN2O3 | ['[16*]c1cc(C)oc1C', '[6*]C(=O)NNC([6*])=O', '[16*]c1cccc(F)c1'] | [['[6*]C(=O)NNC([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@H]3CCC1 | {
"ESOL (logS)": -5.149388400000002,
"LogP": 4.669600000000003,
"Molecular Weight": 294.44200000000006,
"QED": 0.8084874877783373
} | C20H26N2 | ['[16*]c1ccc2c(c1)c1c3n2CCN[C@H]3CCC1', '[15*]C1CCCCC1'] | [['[15*]C1CCCCC1', '[16*]c1ccc2c(c1)c1c3n2CCN[C@H]3CCC1', ['15', '16']]] |
c1ccc(-c2cnc3c(c2)C[C@@]2(CN4CCC2CC4)O3)cc1 | {
"ESOL (logS)": -4.1779454000000005,
"LogP": 3.1479000000000017,
"Molecular Weight": 292.38199999999995,
"QED": 0.807143348192038
} | C19H20N2O | ['[16*]c1ccccc1', '[16*]c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2'] | [['[16*]c1ccccc1', '[16*]c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2', ['16', '16']]] |
COc1cccc(C(=O)O)c1-c1c(C(=O)O)cccc1[N+](=O)[O-] | {
"ESOL (logS)": -6.7250526,
"LogP": 2.6668000000000003,
"Molecular Weight": 317.25300000000004,
"QED": 0.6406025967123746
} | C15H11NO7 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[6*]C(=O)O', '[16*]c1cccc([N+](=O)[O-])c1[16*]', '[6*]C(=O)O'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']], ['[6*]C(=O)O', '[16*]c1cccc([N+](=O)[O-])c1[16*]', ['6', '16']], ['[16*]c1cccc([16*])c1[16*]', '[16*]c1cccc([N+](=O)[O-])c1[16*]', ['16', '16']]] |
CN(CCc1nc2ccccc2c(=O)[nH]1)Cc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.701318800000001,
"LogP": 2.3263000000000007,
"Molecular Weight": 337.37900000000013,
"QED": 0.773848993522097
} | C19H19N3O3 | ['[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCC(C(=O)Nc1cccc(C(C)=O)c1)n1cnc2ccccc2c1=O | {
"ESOL (logS)": -7.319225000000002,
"LogP": 3.188900000000001,
"Molecular Weight": 349.3900000000001,
"QED": 0.717405012398049
} | C20H19N3O3 | ['[1*]C(=O)C([8*])CC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=O', '[9*]n1cnc2ccccc2c1=O'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C([8*])CC', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
CNC(=O)Nc1ccc(NC(C)=O)cc1C(F)(F)F | {
"ESOL (logS)": -4.217938999999999,
"LogP": 2.4151000000000007,
"Molecular Weight": 275.22999999999996,
"QED": 0.7753403022597086
} | C11H12F3N3O2 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
C1=C(CCNCc2ccccc2)CCCC1 | {
"ESOL (logS)": -7.053129000000002,
"LogP": 3.6667000000000023,
"Molecular Weight": 215.33999999999995,
"QED": 0.5835211894917606
} | C15H21N | ['[4*]CCC1=CCCCC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)N(C(C)C)S(=O)(=O)c1ccc(N2CCNC(=O)C2)nc1 | {
"ESOL (logS)": -5.774722800000001,
"LogP": 0.8252999999999999,
"Molecular Weight": 340.44900000000007,
"QED": 0.8582007868279081
} | C15H24N4O3S | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]C(C)C', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N1CCNC(=O)C1'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[5*]N1CCNC(=O)C1', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '14']]] |
CC[C@@H]1CC[C@](C#N)([C@]2(O)CCc3cc(Br)ccc3C2)C1 | {
"ESOL (logS)": -6.046418200000003,
"LogP": 4.388980000000004,
"Molecular Weight": 348.2840000000001,
"QED": 0.8614999364691532
} | C18H22BrNO | ['[8*]CC', '[15*][C@@H]1CC[C@](C#N)([C@]2(O)CCc3cc(Br)ccc3C2)C1'] | [['[8*]CC', '[15*][C@@H]1CC[C@](C#N)([C@]2(O)CCc3cc(Br)ccc3C2)C1', ['8', '15']]] |
CC1CCN(c2ccc(C(=O)O)cc2N)CC1 | {
"ESOL (logS)": -3.8307328,
"LogP": 2.2033000000000005,
"Molecular Weight": 234.29899999999995,
"QED": 0.7697904166976136
} | C13H18N2O2 | ['[5*]N1CCC(C)CC1', '[16*]c1ccc([16*])c(N)c1', '[6*]C(=O)O'] | [['[5*]N1CCC(C)CC1', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']]] |
O=C(O)[C@@H]1[C@@H](C(=O)O)[C@]23C[C@@]2(C(=O)O)[C@]2(C(=O)O)CCC3=C3CCC[C@@]312 | {
"ESOL (logS)": -5.279510800000001,
"LogP": 1.207999999999999,
"Molecular Weight": 362.33400000000023,
"QED": 0.5451477037104474
} | C18H18O8 | ['[6*]C(=O)O', '[15*][C@@H]1[C@@H]([15*])[C@]23C[C@@]2([15*])[C@]2([15*])CCC3=C3CCC[C@@]312', '[6*]C(=O)O', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@@H]1[C@@H]([15*])[C@]23C[C@@]2([15*])[C@]2([15*])CCC3=C3CCC[C@@]312', ['6', '15']], ['[6*]C(=O)O', '[15*][C@@H]1[C@@H]([15*])[C@]23C[C@@]2([15*])[C@]2([15*])CCC3=C3CCC[C@@]312', ['6', '15']], ['[6*]C(=O)O', '[15*][C@@H]1[C@@H]([15*])[C@]23C[C@@]2([15*])[C@]2([15*])CCC3=C3CCC[C@@]312', ['6', '15... |
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C1=CC(=O)OC1 | {
"ESOL (logS)": -5.367158400000004,
"LogP": 4.489400000000004,
"Molecular Weight": 358.5220000000001,
"QED": 0.7026367812768262
} | C23H34O3 | ['C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@H]12'] | [] |
Cc1cc(C(=O)NCC2CN(S(C)(=O)=O)CCO2)[nH]n1 | {
"ESOL (logS)": -3.650848800000001,
"LogP": -0.8916799999999983,
"Molecular Weight": 302.356,
"QED": 0.7504761685475261
} | C11H18N4O4S | ['[14*]c1cc(C)n[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOC([13*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1cc(C)n[nH]1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
CCC(=O)Nc1cc(OC)cc(OC)c1 | {
"ESOL (logS)": -5.126268,
"LogP": 2.0523,
"Molecular Weight": 209.24499999999998,
"QED": 0.8251460908128478
} | C11H15NO3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CC', '[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']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']]] |
CC1CN(C(C)C(=O)N(CCC#N)c2ccc(F)cc2)CC(C)O1 | {
"ESOL (logS)": -6.962273800000001,
"LogP": 2.570080000000001,
"Molecular Weight": 333.40700000000004,
"QED": 0.8309152440042772
} | C18H24FN3O2 | ['[5*]N1CC(C)OC(C)C1', '[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', '[4*]CCC#N', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
Cc1cc(OCC(N)=O)ccc1NC(=O)C1CC1c1ccccc1C | {
"ESOL (logS)": -7.881259600000001,
"LogP": 2.909740000000001,
"Molecular Weight": 338.4070000000001,
"QED": 0.8495354477471714
} | C20H22N2O3 | ['[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[4*]CC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1C', ['15', '16']]] |
CCOc1ccc(C(=O)c2ccccc2C)c(Br)c1 | {
"ESOL (logS)": -7.410976200000001,
"LogP": 4.387220000000003,
"Molecular Weight": 319.198,
"QED": 0.7815114073835747
} | C16H15BrO2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(Br)c1', '[6*]C([6*])=O', '[16*]c1ccccc1C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c(Br)c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
CC1(C)NC(=O)N(CCn2ccnn2)C1=O | {
"ESOL (logS)": -2.8014181999999996,
"LogP": -0.3915000000000002,
"Molecular Weight": 223.23600000000002,
"QED": 0.7074748243132708
} | C9H13N5O2 | ['[10*]N1C(=O)NC(C)(C)C1=O', '[8*]CC[8*]', '[9*]n1ccnn1'] | [['[8*]CC[8*]', '[9*]n1ccnn1', ['8', '9']], ['[8*]CC[8*]', '[10*]N1C(=O)NC(C)(C)C1=O', ['8', '10']]] |
CCN(CC)C(=O)c1cccc(NCC(=O)Nc2ccccc2)c1 | {
"ESOL (logS)": -8.7356504,
"LogP": 3.2192000000000016,
"Molecular Weight": 325.41200000000003,
"QED": 0.8214894294363645
} | C19H23N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[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*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16'... |
C=CCOC(=O)C1=C(C)NC(=O)NC1C1CC=CCC1 | {
"ESOL (logS)": -5.4604822,
"LogP": 2.0272999999999994,
"Molecular Weight": 276.33600000000007,
"QED": 0.6095792936078385
} | C15H20N2O3 | ['[4*]CC=C', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[15*]C1CC=CCC1'] | [['[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[15*]C1CC=CCC1', ['13', '15']]] |
Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)ccc(F)c2F)cc1C | {
"ESOL (logS)": -7.588161400000003,
"LogP": 5.3191400000000035,
"Molecular Weight": 372.4360000000001,
"QED": 0.6235597883992814
} | C21H18F2O2S | ['[16*]c1ccc(C)c(C)c1', '[16*]c1ccc(F)c(F)c1[16*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[16*]c1ccc(C)c(C)c1', '[16*]c1ccc(F)c(F)c1[16*]', ['16', '16']], ['[16*]c1ccc(F)c(F)c1[16*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['16', '16']]] |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O | {
"ESOL (logS)": -42.855171199999994,
"LogP": -3.853000000000011,
"Molecular Weight": 1732.0260000000003,
"QED": 0.012839198330583125
} | C81H110N20O19S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]'... |
Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccccc2c1=O | {
"ESOL (logS)": -8.17509,
"LogP": 2.803400000000001,
"Molecular Weight": 428.54000000000025,
"QED": 0.37577755611506475
} | C25H28N6O | ['[14*]c1nc2ccccc2c(=O)n1N', '[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccc2ccccc2n1'] | [['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[4*]CCCC[8*]', '[14*]c1nc2ccccc2c(=O)n1N', ['8', '14']]] |
COc1cc2c(=O)cc(-c3ccccc3F)[nH]c2cc1O | {
"ESOL (logS)": -4.679190800000001,
"LogP": 3.0484000000000013,
"Molecular Weight": 285.274,
"QED": 0.7603810740006773
} | C16H12FNO3 | ['[3*]OC', '[14*]c1cc(=O)c2cc([16*])c(O)cc2[nH]1', '[16*]c1ccccc1F'] | [['[3*]OC', '[14*]c1cc(=O)c2cc([16*])c(O)cc2[nH]1', ['3', '16']], ['[14*]c1cc(=O)c2cc([16*])c(O)cc2[nH]1', '[16*]c1ccccc1F', ['14', '16']]] |
Cn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 | {
"ESOL (logS)": -6.594707800000002,
"LogP": 2.5833000000000013,
"Molecular Weight": 413.42400000000026,
"QED": 0.7143276491839198
} | C22H21F2N3O3 | ['[16*]c1cc2c(cc1F)c(=O)c([16*])cn2C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[16*]c1cc2c(cc1F)c(=O)c([16*])cn2C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2c(cc1F)c(=O)c([16*])cn2C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCCCCCCC(CC)OC(=O)c1cnc(Cl)cn1 | {
"ESOL (logS)": -11.949694200000003,
"LogP": 4.816000000000004,
"Molecular Weight": 312.84099999999995,
"QED": 0.45904341163372975
} | C16H25ClN2O2 | ['[4*]C(CC)CCCCCCCC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cnc(Cl)cn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(CC)CCCCCCCC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cnc(Cl)cn1', ['6', '14']]] |
O=C(Nc1ccccc1)c1coc(-c2ccccc2)n1 | {
"ESOL (logS)": -5.698717800000001,
"LogP": 3.5939000000000023,
"Molecular Weight": 264.284,
"QED": 0.7860285035767043
} | C16H12N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[14*]c1coc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CN(C)c1cc(C(=O)NCCc2n[nH]c(=O)[nH]2)ccn1 | {
"ESOL (logS)": -4.429905,
"LogP": -0.4684999999999997,
"Molecular Weight": 276.29999999999995,
"QED": 0.6842605050592842
} | C12H16N6O2 | ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1n[nH]c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1n[nH]c(=O)[nH]1', ['8', '14']]] |
COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F | {
"ESOL (logS)": -9.687152000000003,
"LogP": 3.452200000000002,
"Molecular Weight": 508.4300000000003,
"QED": 0.39244659719668934
} | C22H15F3N2O7S | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[9*]n1c(=O)[nH]c2csc([14*])c2c1=O', '[6*]C(=O)O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1[16*]', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(F)c(F)c1[16*]', ['3', '16']], ['[6*]C(=O)O', '[9*]n1c(=O)[nH]c2csc([14*])c2c1=O', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)c(F)c1[16*]', [... |
CCOC(=O)c1[nH]nc2c1CCc1c-2[nH]c2ccccc12 | {
"ESOL (logS)": -4.519132000000001,
"LogP": 2.8333000000000013,
"Molecular Weight": 281.315,
"QED": 0.7094874968188216
} | C16H15N3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]nc2c1CCc1c-2[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1[nH]nc2c1CCc1c-2[nH]c2ccccc12', ['6', '14']]] |
COC(=O)c1ccc(C)c(NC(=O)CSc2nncs2)c1 | {
"ESOL (logS)": -6.5063434,
"LogP": 2.3639200000000002,
"Molecular Weight": 323.399,
"QED": 0.6718360640888255
} | C13H13N3O3S2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncs1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCC2 | {
"ESOL (logS)": -6.876478600000001,
"LogP": 2.597500000000001,
"Molecular Weight": 327.4280000000001,
"QED": 0.7921471893320998
} | C19H25N3O2 | ['[16*]c1ccc2nc3n(c(=O)c2c1)CCC3', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2nc3n(c(=O)c2c1)CCC3', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCCCC1', ['4', '5']]] |
CC(C)c1ccccc1NC(=O)Cc1csc(NC(=O)C2CC2)n1 | {
"ESOL (logS)": -8.4050084,
"LogP": 3.7962000000000016,
"Molecular Weight": 343.45200000000006,
"QED": 0.8379583063287096
} | C18H21N3O2S | ['[8*]C(C)C', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[16*]c1ccccc... |
O=S(=O)(N1CCCC1)N1CCN(Cc2cc3ccccc3o2)CC1 | {
"ESOL (logS)": -5.8939572,
"LogP": 1.8909999999999996,
"Molecular Weight": 349.45600000000013,
"QED": 0.8458182748194406
} | C17H23N3O3S | ['[5*]N1CCN(S(=O)(=O)N2CCCC2)CC1', '[4*]C[8*]', '[14*]c1cc2ccccc2o1'] | [['[4*]C[8*]', '[5*]N1CCN(S(=O)(=O)N2CCCC2)CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc2ccccc2o1', ['8', '14']]] |
COC[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)c2c(c1)C(=O)C(=O)N2 | {
"ESOL (logS)": -5.431387600000001,
"LogP": 1.2743,
"Molecular Weight": 358.8030000000001,
"QED": 0.8181677703865211
} | C14H15ClN2O5S | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1cc(Cl)c2c(c1)C(=O)C(=O)N2'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1cc(Cl)c2c(c1)C(=O)C(=O)N2', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['8', '13']]] |
COC(=O)C1CCCCCC1NC(=O)Cn1c(=O)oc2ccccc21 | {
"ESOL (logS)": -5.6401126,
"LogP": 1.8325999999999991,
"Molecular Weight": 346.38300000000004,
"QED": 0.6736645076377291
} | C18H22N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1CCCCCC1[15*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCCCC1[15*]', ['6', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']]] |
Nc1nc2c(cnn2C2CCCC2)cc1C(=O)N1CCCC1 | {
"ESOL (logS)": -4.269841600000001,
"LogP": 2.3646000000000003,
"Molecular Weight": 299.37800000000004,
"QED": 0.923186742132871
} | C16H21N5O | ['[9*]n1ncc2cc([16*])c(N)nc21', '[15*]C1CCCC1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2cc([16*])c(N)nc21', ['6', '16']], ['[9*]n1ncc2cc([16*])c(N)nc21', '[15*]C1CCCC1', ['9', '15']]] |
COc1ccc2[nH]cc(CCNC(=O)CCC3CCCO3)c2c1 | {
"ESOL (logS)": -8.4121582,
"LogP": 2.7944000000000013,
"Molecular Weight": 316.40100000000007,
"QED": 0.825416509238946
} | C18H24N2O3 | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]CC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']]] |
Cc1ncc(CNc2ccc(OCC(O)Cn3ccnc3)cc2)cn1 | {
"ESOL (logS)": -8.5513914,
"LogP": 2.0335199999999998,
"Molecular Weight": 339.399,
"QED": 0.6531406923745142
} | C18H21N5O2 | ['[16*]c1cnc(C)nc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(O)C[8*]', '[9*]n1ccnc1'] | [['[3*]O[3*]', '[4*]CC(O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC(O)C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cnc(C)nc1', ['8', '16']]] |
CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(C)(C)C3)c2n1 | {
"ESOL (logS)": -8.970015200000002,
"LogP": 4.117220000000003,
"Molecular Weight": 444.54300000000035,
"QED": 0.47470077757947793
} | C24H28N8O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nncn1C', '[5*]N[5*]', '[14*]c1ncc2cc(C)nc([14*])c2n1', '[5*]N1CC(C)(C)C1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc2cc(C)nc([14*])c2n1', ['5', '14']], ['[5*]N1CC(C)(C)C1', '[14*]c1ncc2cc(C)nc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[14*]c1nncn1C', '[16*]c1ccc([16*]... |
Cn1ccnc1CN1CCC2(COCCN(Cc3ccsc3)C2)C1 | {
"ESOL (logS)": -5.942143000000001,
"LogP": 2.2061,
"Molecular Weight": 346.50000000000006,
"QED": 0.8498943085835124
} | C18H26N4OS | ['[14*]c1nccn1C', '[4*]C[8*]', '[5*]N1CCOCC2(CCN([5*])C2)C1', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*]N1CCOCC2(CCN([5*])C2)C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC2(CCN([5*])C2)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CCC1C(=O)C(C)(C)C(=O)OC1c1ccccc1F | {
"ESOL (logS)": -4.679048200000001,
"LogP": 3.0451000000000015,
"Molecular Weight": 264.296,
"QED": 0.6088112299231282
} | C15H17FO3 | ['[8*]CC', '[13*]C1OC(=O)C(C)(C)C(=O)C1[15*]', '[16*]c1ccccc1F'] | [['[8*]CC', '[13*]C1OC(=O)C(C)(C)C(=O)C1[15*]', ['8', '15']], ['[13*]C1OC(=O)C(C)(C)C(=O)C1[15*]', '[16*]c1ccccc1F', ['13', '16']]] |
O=C(/C=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)(F)F.[Na+] | {
"ESOL (logS)": -4.434768399999999,
"LogP": 0.4652999999999996,
"Molecular Weight": 357.037,
"QED": 0.3415833761338469
} | C11H4Cl2F5NaO2 | ['[7*]=CC(=O)C(F)(F)C(F)(F)F', '[7*]=C([O-])c1cc(Cl)cc(Cl)c1', '[Na+]'] | [['[7*]=CC(=O)C(F)(F)C(F)(F)F', '[7*]=C([O-])c1cc(Cl)cc(Cl)c1', ['7', '7']]] |
CCCOc1ccc(CNC(=O)Cc2ccc[nH]2)cn1 | {
"ESOL (logS)": -7.680845199999999,
"LogP": 2.0574,
"Molecular Weight": 273.33599999999996,
"QED": 0.8110982595618202
} | C15H19N3O2 | ['[4*]CCC', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CC1(C)Oc2ccc(C#N)cc2[C@@H](Nc2nc(N)no2)[C@@H]1O | {
"ESOL (logS)": -3.2235025999999998,
"LogP": 1.2085799999999995,
"Molecular Weight": 301.30600000000004,
"QED": 0.7540678134330024
} | C14H15N5O3 | ['[5*]N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O', '[14*]c1nc(N)no1'] | [['[5*]N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O', '[14*]c1nc(N)no1', ['5', '14']]] |
COc1cc(OC)cc(N(CCN2CCC(C(C)(C)O)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 | {
"ESOL (logS)": -12.071327600000004,
"LogP": 4.668500000000004,
"Molecular Weight": 530.6730000000002,
"QED": 0.3341037790898007
} | C30H38N6O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[8*]C(C)(C)O', '[14*]c1cnc2ccc([16*])cc2n1', '[16*]c1cnn(C)c1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[14*]c1cnc2ccc([16*])cc... |
CS(=O)(=O)NC1CCCN(c2ccncc2Cl)C1 | {
"ESOL (logS)": -4.3160756,
"LogP": 1.2529999999999997,
"Molecular Weight": 289.788,
"QED": 0.9097106404026061
} | C11H16ClN3O2S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[16*]c1ccncc1Cl'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCCC([15*])C1', '[16*]c1ccncc1Cl', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']]] |
CC(C)CCNC(=O)c1ccccc1-c1ccccc1CNS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -11.779817400000002,
"LogP": 4.608000000000003,
"Molecular Weight": 436.57700000000017,
"QED": 0.5144049787728043
} | C25H28N2O3S | ['[4*]CCC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1cccc... |
C[C@H]1CN(Cc2ccc3c(c2)CN(Cc2nc(-c4ccccc4)cs2)CCO3)C[C@@H](C)O1 | {
"ESOL (logS)": -8.964401000000004,
"LogP": 4.813900000000005,
"Molecular Weight": 449.6200000000002,
"QED": 0.5586559635228656
} | C26H31N3O2S | ['[5*]N1C[C@@H](C)O[C@@H](C)C1', '[4*]C[8*]', '[5*]N1CCOc2ccc([16*])cc2C1', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1C[C@@H](C)O[C@@H](C)C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOc2ccc([16*])cc2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[5*]N1CCOc2ccc([16*])cc2C1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(c1ccc(=O)oc1)N1CCC(Cn2cccn2)CC1 | {
"ESOL (logS)": -4.386258799999999,
"LogP": 1.3886999999999998,
"Molecular Weight": 287.319,
"QED": 0.855159484004361
} | C15H17N3O3 | ['[1*]C([6*])=O', '[16*]c1ccc(=O)oc1', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)oc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
FC(F)(F)c1ccccc1Cc1c(C2CCCCC2)nc2ccc(Cl)cn12 | {
"ESOL (logS)": -8.550032400000003,
"LogP": 6.645000000000004,
"Molecular Weight": 392.85200000000003,
"QED": 0.48767774524244867
} | C21H20ClF3N2 | ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[14*]c1nc2ccc(Cl)cn2c1[14*]', '[15*]C1CCCCC1'] | [['[8*]C[8*]', '[14*]c1nc2ccc(Cl)cn2c1[14*]', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1nc2ccc(Cl)cn2c1[14*]', '[15*]C1CCCCC1', ['14', '15']]] |
Cn1nc(CNC(=O)Nc2ccc(F)cc2)cc1-c1ccccn1 | {
"ESOL (logS)": -6.2751784000000015,
"LogP": 2.9429000000000016,
"Molecular Weight": 325.34700000000004,
"QED": 0.7745207860198359
} | C17H16FN5O | ['[14*]c1cc([14*])n(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[14*]c1cc([14*])n(C)n1', '[14*]c1ccccn1', ['14', '14']]] |
Clc1ccc2c(c1Cl)CCNC2Cc1cccnc1 | {
"ESOL (logS)": -5.345098400000001,
"LogP": 3.8179000000000025,
"Molecular Weight": 293.197,
"QED": 0.9102194813420869
} | C15H14Cl2N2 | ['[8*]CC1NCCc2c1ccc(Cl)c2Cl', '[16*]c1cccnc1'] | [['[8*]CC1NCCc2c1ccc(Cl)c2Cl', '[16*]c1cccnc1', ['8', '16']]] |
O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)ncc3ccc(F)cc23)cc1 | {
"ESOL (logS)": -7.535082000000002,
"LogP": 5.616100000000004,
"Molecular Weight": 344.3450000000001,
"QED": 0.358095419863344
} | C21H13FN2O2 | ['[16*]c1ccc([N+](=O)[O-])cc1', '[14*]c1ncc2ccc(F)cc2c1[16*]', '[16*]c1ccccc1'] | [['[14*]c1ncc2ccc(F)cc2c1[16*]', '[16*]c1ccccc1', ['14', '16']], ['[16*]c1ccc([N+](=O)[O-])cc1', '[14*]c1ncc2ccc(F)cc2c1[16*]', ['16', '16']]] |
O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1)c1ccc(F)cc1 | {
"ESOL (logS)": -7.3752830000000005,
"LogP": 4.206600000000002,
"Molecular Weight": 374.37500000000006,
"QED": 0.500124882545287
} | C21H15FN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', '[16*]c1ccc(F)cc1'] | [['[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*]c1ccc2[nH]ncc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC(C)Cc1nnc(NC(=O)Nc2ccccc2)s1 | {
"ESOL (logS)": -6.247241000000001,
"LogP": 3.380600000000001,
"Molecular Weight": 276.365,
"QED": 0.8992076782080181
} | C13H16N4OS | ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CCOc1cccc2sc(N(CC3CCCO3)C(=O)CC)nc12 | {
"ESOL (logS)": -8.3022442,
"LogP": 3.6170000000000018,
"Molecular Weight": 334.44100000000003,
"QED": 0.8095192718790377
} | C17H22N2O3S | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2c([16*])cccc2s1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[1*]C(=O)CC'] | [['[1*]C(=O)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2c([16*])cccc2s1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2c([16*])cccc2s1', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cc1cccc(C(C)C)c1NC1CCN(C2CC2)C1=O | {
"ESOL (logS)": -6.365811000000001,
"LogP": 3.2936200000000015,
"Molecular Weight": 272.392,
"QED": 0.9118578756450987
} | C17H24N2O | ['[16*]c1cccc(C)c1[16*]', '[8*]C(C)C', '[5*]N[5*]', '[10*]N1CCC([15*])C1=O', '[15*]C1CC1'] | [['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[8*]C(C)C', '[16*]c1cccc(C)c1[16*]', ['8', '16']], ['[10*]N1CCC([15*])C1=O', '[15*]C1CC1', ['10', '15']]] |
CC(=O)c1cc(-c2ccc3c(c2)OCCO3)n(C(C)C)c1C | {
"ESOL (logS)": -6.1835726000000015,
"LogP": 4.018220000000003,
"Molecular Weight": 299.37,
"QED": 0.8037425327270579
} | C18H21NO3 | ['[6*]C(C)=O', '[9*]n1c([14*])cc([16*])c1C', '[16*]c1ccc2c(c1)OCCO2', '[8*]C(C)C'] | [['[6*]C(C)=O', '[9*]n1c([14*])cc([16*])c1C', ['6', '16']], ['[8*]C(C)C', '[9*]n1c([14*])cc([16*])c1C', ['8', '9']], ['[9*]n1c([14*])cc([16*])c1C', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
O=S(=O)(CC1CS1)c1ccc(Oc2ccc(F)cc2)cc1 | {
"ESOL (logS)": -7.496740600000001,
"LogP": 3.507100000000002,
"Molecular Weight": 324.398,
"QED": 0.7895772779615743
} | C15H13FO3S2 | ['[8*]CS(=O)(=O)c1ccc([16*])cc1', '[13*]C1CS1', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[8*]CS(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[8*]CS(=O)(=O)c1ccc([16*])cc1', '[13*]C1CS1', ['8', '13']]] |
NC(=O)C1(c2nc(-c3ccncc3)nn2CC2CCCCC2)CC1 | {
"ESOL (logS)": -6.697078200000001,
"LogP": 2.4372999999999996,
"Molecular Weight": 325.41600000000017,
"QED": 0.9144336132321935
} | C18H23N5O | ['[6*]C(N)=O', '[15*]C1([15*])CC1', '[9*]n1nc([14*])nc1[14*]', '[16*]c1ccncc1', '[8*]C[8*]', '[15*]C1CCCCC1'] | [['[6*]C(N)=O', '[15*]C1([15*])CC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[9*]n1nc([14*])nc1[14*]', '[15*]C1([15*])CC1', ['14', '15']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
CC(C)c1ccc(/C=C/C(=O)Nn2cnnc2)cc1 | {
"ESOL (logS)": -5.4356658,
"LogP": 2.1849999999999996,
"Molecular Weight": 256.30899999999997,
"QED": 0.8528956773230628
} | C14H16N4O | ['[8*]C(C)C', '[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)Nn1cnnc1'] | [['[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)Nn1cnnc1', ['7', '7']], ['[8*]C(C)C', '[7*]=Cc1ccc([16*])cc1', ['8', '16']]] |
C=CCN(Cc1cccs1)C(=O)c1cc(Cl)cc(OCCCONC(=N)N)c1 | {
"ESOL (logS)": -12.2247017,
"LogP": 3.4134700000000002,
"Molecular Weight": 422.93800000000016,
"QED": 0.16924154400562882
} | C19H23ClN4O3S | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C([6*])=O', '[16*]c1cc([16*])cc(Cl)c1', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]ONC(=N)N'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]ONC(=N)N', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(Cl)c1', ['3', '16']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])... |
COc1ccc(N(C(=O)c2cnc(C)cn2)C(C)C)cc1F | {
"ESOL (logS)": -6.299079000000002,
"LogP": 2.9879200000000017,
"Molecular Weight": 303.33700000000005,
"QED": 0.8710394116087448
} | C16H18FN3O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cnc(C)cn1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']]] |
CN1CCOCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=Cc2cc(Cl)ccc2-4)C1=O | {
"ESOL (logS)": -6.932098800000006,
"LogP": 4.801400000000004,
"Molecular Weight": 611.1640000000004,
"QED": 0.42655033666937064
} | C31H35ClN4O5S | ['[16*]c1c2n3c4cc(ccc14)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=Cc1cc(Cl)ccc1-2)C3', '[15*]C1CCCCC1'] | [['[15*]C1CCCCC1', '[16*]c1c2n3c4cc(ccc14)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=Cc1cc(Cl)ccc1-2)C3', ['15', '16']]] |
CCN1CC(C(=O)N(C)Cc2n[nH]c3c2CCCCC3)CC1=O | {
"ESOL (logS)": -5.458612200000001,
"LogP": 1.5053999999999994,
"Molecular Weight": 318.4210000000001,
"QED": 0.8555661072219756
} | C17H26N4O2 | ['[8*]CC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1n[nH]c2c1CCCCC2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1n[nH]c2c1CCCCC2', ['8', '14']]] |
Cc1nonc1CN(C)Cc1c[nH]nc1-c1cc2ccccc2o1 | {
"ESOL (logS)": -7.064988800000002,
"LogP": 3.146320000000001,
"Molecular Weight": 323.35600000000005,
"QED": 0.6071956712784632
} | C17H17N5O2 | ['[14*]c1nonc1C', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', '[14*]c1cc2ccccc2o1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nonc1C', ['8', '14']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[14*]c1cc2ccccc2o1', ['14', '14']]] |
CC(c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1ccccc1 | {
"ESOL (logS)": -5.8754036,
"LogP": 2.1672000000000002,
"Molecular Weight": 318.398,
"QED": 0.9378086791346971
} | C16H18N2O3S | ['[4*]C([8*])C', '[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
CCCCCC[C@H](C)/C=C(\C)C(=O)O[C@]1(C)C(=O)C2=COC(C3=C(C)C[C@@H](O)CC3=O)=CC2=C(Br)C1=O | {
"ESOL (logS)": -12.992601200000006,
"LogP": 5.480200000000007,
"Molecular Weight": 575.4960000000003,
"QED": 0.1679787808131715
} | C29H35BrO7 | ['[7*]=C[C@@H](C)CCCCCC', '[1*]C(=O)C(=[7*])C', '[3*]O[3*]', '[15*][C@]1(C)C(=O)C2=COC(C3=C(C)C[C@@H](O)CC3=O)=CC2=C(Br)C1=O'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@]1(C)C(=O)C2=COC(C3=C(C)C[C@@H](O)CC3=O)=CC2=C(Br)C1=O', ['3', '4']], ['[7*]=C[C@@H](C)CCCCCC', '[1*]C(=O)C(=[7*])C', ['7', '7']]] |
OC(c1ccncc1)c1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -4.0496897999999995,
"LogP": 2.3246,
"Molecular Weight": 257.289,
"QED": 0.8967011390173265
} | C15H15NO3 | ['[8*]C([8*])O', '[16*]c1ccncc1', '[16*]c1ccc2c(c1)OCCCO2'] | [['[8*]C([8*])O', '[16*]c1ccncc1', ['8', '16']], ['[8*]C([8*])O', '[16*]c1ccc2c(c1)OCCCO2', ['8', '16']]] |
COc1ccc(CNC(=O)CCN2CCOC2=O)cn1 | {
"ESOL (logS)": -5.961316199999999,
"LogP": 0.5486999999999995,
"Molecular Weight": 279.29599999999994,
"QED": 0.8220981813471834
} | C13H17N3O4 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[10*]N1CCOC1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[10*]N1CCOC1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
COCC[NH2+]C[C@H]1C[C@]12CS[C@@H](C)C2 | {
"ESOL (logS)": -5.142071,
"LogP": 0.7279000000000002,
"Molecular Weight": 216.36999999999998,
"QED": 0.6856367750936558
} | C11H22NOS+ | ['[3*]OC', '[4*]CC[4*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[15*][C@H]1C[C@]12CS[C@@H](C)C2'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[15*][C@H]1C[C@]12CS[C@@H](C)C2', ['8', '15']]] |
Cc1ccccc1Cn1nnc(C(=O)OC(C)C)c1N | {
"ESOL (logS)": -5.1616074,
"LogP": 1.78222,
"Molecular Weight": 274.324,
"QED": 0.8591863341999714
} | C14H18N4O2 | ['[16*]c1ccccc1C', '[8*]C[8*]', '[9*]n1nnc([14*])c1N', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', ['6', '14']], ['[8*]C[8*]', '[9*]n1nnc([14*])c1N', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
NC(=O)c1ccc(OCC(=O)N2c3ccccc3CC2C(N)=O)cc1 | {
"ESOL (logS)": -5.630701200000001,
"LogP": 0.6075,
"Molecular Weight": 339.35100000000006,
"QED": 0.8298455702121642
} | C18H17N3O4 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1[13*]', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[5*]N1c2ccccc2CC1[13*]', ['6', '13']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(OC1CSS(=O)(=O)C1)c1cc(Br)ccc1Br | {
"ESOL (logS)": -5.3424624000000005,
"LogP": 2.813600000000001,
"Molecular Weight": 416.112,
"QED": 0.5485569234726683
} | C10H8Br2O4S2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CSS(=O)(=O)C1', '[16*]c1cc(Br)ccc1Br'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CSS(=O)(=O)C1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1Br', ['6', '16']]] |
Nc1ncc(-c2cc(N3C4CCCC3CCC4)nc(N3CC4CC3C4)n2)cn1 | {
"ESOL (logS)": -5.778729200000001,
"LogP": 3.025800000000001,
"Molecular Weight": 377.4960000000001,
"QED": 0.8799176381858401
} | C21H27N7 | ['[16*]c1cnc(N)nc1', '[14*]c1cc([14*])nc([14*])n1', '[5*]N1C2CCCC1CCC2', '[5*]N1CC2CC1C2'] | [['[5*]N1C2CCCC1CCC2', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CC2CC1C2', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1cnc(N)nc1', ['14', '16']]] |
CN(CC(O)C1CC1)C(=O)NCc1ccc(-c2ccccc2F)o1 | {
"ESOL (logS)": -7.899465,
"LogP": 2.998000000000001,
"Molecular Weight": 332.37500000000006,
"QED": 0.854505744198165
} | C18H21FN2O3 | ['[5*]N([5*])C', '[4*]CC([8*])O', '[15*]C1CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]CC([8*])O', '[15*]C1CC1', ['8', '15']], ['[14*]c1ccc([14*])o1', '[16*]c1ccccc1F', ['... |
CC(NC(=O)N(Cc1ccc(F)cc1F)C1CC1)C1CCCO1 | {
"ESOL (logS)": -7.3730692000000015,
"LogP": 3.2063000000000024,
"Molecular Weight": 324.3710000000001,
"QED": 0.9035095590341301
} | C17H22F2N2O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1F', '[15*]C1CC1', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C([8*])C', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', ... |
CC(=O)Nc1ccc(F)c(C(=O)N(C)c2cccc3ncccc23)c1 | {
"ESOL (logS)": -6.161201800000001,
"LogP": 3.608900000000002,
"Molecular Weight": 337.35400000000004,
"QED": 0.7940371562662257
} | C19H16FN3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1cccc2ncccc12'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1cccc2ncccc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccccc2-c2ccccc2)CC1 | {
"ESOL (logS)": -8.443130400000001,
"LogP": 3.097900000000002,
"Molecular Weight": 420.55700000000013,
"QED": 0.7527560461064988
} | C25H32N4O2 | ['[6*]C(N)=O', '[5*]N1CCC([15*])([15*])CC1', '[5*]N1CCCCC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])([15*])CC1', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['1... |
Cc1ccc(-c2ncccn2)c(C(=O)N2CC3(CC3)C[C@H]2CNc2cc(C(F)(F)F)ccn2)c1 | {
"ESOL (logS)": -9.175219600000004,
"LogP": 4.9726200000000045,
"Molecular Weight": 467.4950000000001,
"QED": 0.5736538910977983
} | C25H24F3N5O | ['[16*]c1ccc(C)cc1[16*]', '[14*]c1ncccn1', '[1*]C([6*])=O', '[5*]N1CC2(CC2)C[C@H]1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CC2(CC2)C[C@H]1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[5*]N1CC2(CC2)C[C@H]1[13*]', ['8', '13']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])ccn1', ['8', '16'... |
O=S(=O)(NCC1CC1)c1ccc(NC2CN3CCC2CC3)cc1C(F)(F)F | {
"ESOL (logS)": -8.212388,
"LogP": 2.899800000000001,
"Molecular Weight": 403.47000000000014,
"QED": 0.7668996816851068
} | C18H24F3N3O2S | ['[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1', '[5*]N[5*]', '[15*]C1CN2CCC1CC2', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CN2CCC1CC2', ['5', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', [... |
Cc1ccnc2nc(C(=O)NCc3ccccc3Cl)nn12 | {
"ESOL (logS)": -4.804925,
"LogP": 2.01612,
"Molecular Weight": 301.737,
"QED": 0.8030703617836108
} | C14H12ClN5O | ['[14*]c1nc2nccc(C)n2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2nccc(C)n2n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
c1ccc(CNc2nc3nonc3nc2N2CCCCCC2)nc1 | {
"ESOL (logS)": -5.735520200000002,
"LogP": 2.4003000000000005,
"Molecular Weight": 325.3760000000001,
"QED": 0.7814076739061971
} | C16H19N7O | ['[14*]c1ccccn1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc2nonc2nc1[14*]', '[5*]N1CCCCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2nonc2nc1[14*]', ['5', '14']], ['[5*]N1CCCCCC1', '[14*]c1nc2nonc2nc1[14*]', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CNc1ccc(S(=O)(=O)N2CCCOC(C)C2)cn1 | {
"ESOL (logS)": -4.014651799999999,
"LogP": 0.9227999999999998,
"Molecular Weight": 285.36899999999997,
"QED": 0.8939998507240734
} | C12H19N3O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N1CCCOC(C)C1'] | [['[5*]N1CCCOC(C)C1', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '14']]] |
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CCCN=C(N)N | {
"ESOL (logS)": -12.178571600000003,
"LogP": -0.29239999999999683,
"Molecular Weight": 476.57800000000026,
"QED": 0.0919610747842309
} | C23H36N6O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[4*][C@H](C=O)CCCN=C(N)N'] | [['[1*]C(C)=O', '[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[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C=O)CCCN=C(N)N', '[5*]N[5*]', ['4', ... |
O=C(CSc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12)c1ccccc1Cl | {
"ESOL (logS)": -7.948114800000002,
"LogP": 3.647700000000002,
"Molecular Weight": 414.84900000000005,
"QED": 0.3680816813196848
} | C19H12ClFN4O2S | ['[4*]CC([6*])=O', '[11*]S[11*]', '[9*]n1ccn2c([14*])nnc2c1=O', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1Cl'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[9*]n1ccn2c([14*])nnc2c1=O', '[16*]c1ccc(F)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccn2c([14*])nnc2c1=O', ['11', '14']]] |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccccc3C(F)(F)F)cc1)C2 | {
"ESOL (logS)": -8.550612800000003,
"LogP": 4.454900000000004,
"Molecular Weight": 419.35900000000004,
"QED": 0.4508610210975626
} | C20H16F3N3O4 | ['[15*][C@@H]1COc2nc([N+](=O)[O-])cn2C1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1COc2nc([N+](=O)[O-])cn2C1', ['3', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@]12C | {
"ESOL (logS)": -7.969795000000002,
"LogP": 3.1739000000000015,
"Molecular Weight": 466.49000000000024,
"QED": 0.4934525154955832
} | C25H26N2O7 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1C(=O)N2[C@@H]3c4ccc([16*])cc4OC[C@@H]3[C@@H]([15*])[C@@]2(C)C1=O', '[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[10*]N1C(=O)N2[C@@H]3c4ccc([16*])cc4OC[C@@H]3[C@@H]([15*])[C@@]2(C)C1=O', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[10*]N1C(=O)N2[C@@H]3c4ccc([16*])cc4OC[C@@H]3[C@@H]([15*])[C@@]2(C)C1=... |
COc1ccccc1N1CCN(Cc2nn(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(=S)n2Cc2ccccc2)CC1 | {
"ESOL (logS)": -14.890911700000002,
"LogP": 5.059990000000004,
"Molecular Weight": 738.8899999999998,
"QED": 0.1852003768199671
} | C39H43FN8O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[9*]n1nc([14*])n([9*])c1=S', '[5*]N1CCN(C[8*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[15*]C1CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCN(C[8*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[5*]N1CCN... |
Cc1[nH]ncc1CCCNC(=O)NCc1ccccn1 | {
"ESOL (logS)": -6.5521335999999994,
"LogP": 1.5451199999999998,
"Molecular Weight": 273.34,
"QED": 0.6981943379001726
} | C14H19N5O | ['[16*]c1cn[nH]c1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]CCC[8*]', '[16*]c1cn[nH]c1C', ['8', '16']]] |
O=C(Cc1ccccc1F)NC1(c2ccccc2)CCOCC1 | {
"ESOL (logS)": -6.5547954000000015,
"LogP": 3.1903000000000015,
"Molecular Weight": 313.3720000000001,
"QED": 0.9412173971898103
} | C19H20FNO2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[15*]C1([15*])CCOCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCOCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccccc1', ['15', '16']]] |
Fc1ccccc1-c1nc(CNCc2ccco2)no1 | {
"ESOL (logS)": -6.576110400000001,
"LogP": 2.7585000000000006,
"Molecular Weight": 273.267,
"QED": 0.7739985243767893
} | C14H12FN3O2 | ['[16*]c1ccccc1F', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1F', ['14', '16']]] |
CCCOc1ccc(N[C@H](C)[C@H](C)C(=O)[O-])cc1 | {
"ESOL (logS)": -7.2889056,
"LogP": 1.6617999999999997,
"Molecular Weight": 250.31799999999998,
"QED": 0.7991713721955568
} | C14H20NO3- | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*][C@H](C)[C@H](C)C(=O)[O-]'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H](C)[C@H](C)C(=O)[O-]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
COc1ccc(OC)c(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2)c1 | {
"ESOL (logS)": -7.336188199999999,
"LogP": 1.6731999999999994,
"Molecular Weight": 397.4310000000001,
"QED": 0.7730061130280269
} | C21H23N3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1[13*]', ['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([6*])=O', '[16*]c1ccccc1', ['6', '16']]... |
CC(C)(C)c1cn2nc(N3CCC(O)CC3)sc2n1 | {
"ESOL (logS)": -3.1475834000000003,
"LogP": 2.0494,
"Molecular Weight": 280.397,
"QED": 0.8684001974106288
} | C13H20N4OS | ['[8*]C(C)(C)C', '[14*]c1cn2nc([14*])sc2n1', '[5*]N1CCC(O)CC1'] | [['[5*]N1CCC(O)CC1', '[14*]c1cn2nc([14*])sc2n1', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1cn2nc([14*])sc2n1', ['8', '14']]] |
Cc1ccc(CNC(=O)N(C)CCOCC2CC2)s1 | {
"ESOL (logS)": -8.1603834,
"LogP": 2.6245200000000013,
"Molecular Weight": 282.40899999999993,
"QED": 0.7811327586743788
} | C14H22N2O2S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[4*]C[8*]', '[... |
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