smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)Nc1ccc(SC(C)C(=O)N(C(C)C)C2CCC2)cc1 | {
"ESOL (logS)": -8.556320000000003,
"LogP": 3.9151000000000034,
"Molecular Weight": 334.4850000000001,
"QED": 0.8023870228615843
} | C18H26N2O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', '[4*]C(C)C', '[15*]C1CCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCC1', ['5', '15']], ['[11*]S[11*]', '[16*]c1cc... |
COc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cc[nH]c(=O)c4)cc3s2)cc1 | {
"ESOL (logS)": -8.439950000000003,
"LogP": 4.402400000000003,
"Molecular Weight": 417.49000000000007,
"QED": 0.5040263006030442
} | C23H19N3O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[15*][C@H]1C[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[16*]c1cc[nH]c(=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@H]1C[C@@H]1[15*]', ['6', '15']], ['[15*][C@H]1C[C@@H]1[15*]', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[14*]c1nc2ccc([16*])cc2s1', '[16*]c1cc[... |
Cc1ccc(C2COCCN2Cc2ccc(S(C)=O)cc2)o1 | {
"ESOL (logS)": -6.342760800000001,
"LogP": 2.8989200000000013,
"Molecular Weight": 319.42600000000004,
"QED": 0.8689046255587255
} | C17H21NO3S | ['[14*]c1ccc(C)o1', '[5*]N1CCOCC1[13*]', '[4*]C[8*]', '[16*]c1ccc(S(C)=O)cc1'] | [['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(S(C)=O)cc1', ['8', '16']], ['[5*]N1CCOCC1[13*]', '[14*]c1ccc(C)o1', ['13', '14']]] |
Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1 | {
"ESOL (logS)": -11.752793400000002,
"LogP": 4.377220000000003,
"Molecular Weight": 487.6040000000001,
"QED": 0.41494431142511645
} | C28H33N5O3 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CC[8*])C(N)=O', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[4*][C... |
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nc(C)cs3)o2)cc1 | {
"ESOL (logS)": -10.794684200000003,
"LogP": 3.2628200000000014,
"Molecular Weight": 467.5980000000002,
"QED": 0.4764750136094193
} | C18H21N5O4S3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc(C)cs1'] | [['[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*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nn... |
CC(C#N)Cn1c(-c2cccnc2)nc2cc(F)c(F)cc21 | {
"ESOL (logS)": -5.873228600000002,
"LogP": 3.5361800000000025,
"Molecular Weight": 298.29600000000005,
"QED": 0.7428970602778852
} | C16H12F2N4 | ['[8*]CC(C)C#N', '[9*]n1c([14*])nc2cc(F)c(F)cc21', '[16*]c1cccnc1'] | [['[8*]CC(C)C#N', '[9*]n1c([14*])nc2cc(F)c(F)cc21', ['8', '9']], ['[9*]n1c([14*])nc2cc(F)c(F)cc21', '[16*]c1cccnc1', ['14', '16']]] |
CCSc1cc(C(=O)Nc2cccc(C)n2)ccn1 | {
"ESOL (logS)": -6.148909800000001,
"LogP": 3.1493200000000012,
"Molecular Weight": 273.361,
"QED": 0.8694170511662209
} | C14H15N3OS | ['[4*]CC', '[11*]S[11*]', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cccc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[11*]S[11*]', '[14*]c1cc([16*])ccn1', ['11', '14']]] |
COc1ccc(N(CC(=O)NC(C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 | {
"ESOL (logS)": -12.166971800000004,
"LogP": 3.7851000000000026,
"Molecular Weight": 484.5740000000003,
"QED": 0.47068362088308324
} | C25H28N2O6S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], [... |
C[C@H](O)CCC(=O)N(C)[C@@H](C)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.690579400000001,
"LogP": 2.645200000000001,
"Molecular Weight": 271.307,
"QED": 0.8940368878109933
} | C14H19F2NO2 | ['[1*]C(=O)CC[C@H](C)O', '[5*]N([5*])C', '[4*][C@H]([8*])C', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)CC[C@H](C)O', '[5*]N([5*])C', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
Cl.O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN(CCO)CCO | {
"ESOL (logS)": -9.961926000000004,
"LogP": 2.667100000000002,
"Molecular Weight": 523.8150000000004,
"QED": 0.24083463761395615
} | C22H24BrClN4O4 | ['Cl', '[7*]=C1C(=O)Nc2cc(Br)ccc21', '[3*]O/N=C1/C(=[7*])Nc2ccccc21', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCO'] | [['[3*]O/N=C1/C(=[7*])Nc2ccccc21', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[7*]=C1C(=O)Nc2cc(Br)ccc21', '[3*]O/N=C1/C(=[7*])Nc2ccccc21', ['7', '7']]] |
CCC(C(=O)Nc1ccc(OCC2CC2)cc1)N1CCCC1=O | {
"ESOL (logS)": -8.491073200000002,
"LogP": 2.8149000000000015,
"Molecular Weight": 316.4010000000001,
"QED": 0.8412916839794075
} | C18H24N2O3 | ['[1*]C(=O)C([8*])CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C([8*])CC', '[10*]N1CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1ccc(CCC2CCN(C(=O)c3cnn(C)c3)CC2)cc1 | {
"ESOL (logS)": -7.141684600000001,
"LogP": 2.9137000000000013,
"Molecular Weight": 327.4280000000001,
"QED": 0.8481836460619274
} | C19H25N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']], ['[8*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C/[NH+]=C(/NCc1ccc([N+]2=CCCC2)cc1)N[C@H]1CC[C@@H](SC)C1 | {
"ESOL (logS)": -6.196259800000002,
"LogP": 1.2249000000000008,
"Molecular Weight": 346.54400000000015,
"QED": 0.42664284766609295
} | C19H30N4S+2 | ['[5*]NC(N[5*])=[NH+]C', '[4*]C[8*]', '[16*]c1ccc([N+]2=CCCC2)cc1', '[15*][C@@H]1CC[C@H]([15*])C1', '[11*]SC'] | [['[4*]C[8*]', '[5*]NC(N[5*])=[NH+]C', ['4', '5']], ['[5*]NC(N[5*])=[NH+]C', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc([N+]2=CCCC2)cc1', ['8', '16']], ['[11*]SC', '[15*][C@@H]1CC[C@H]([15*])C1', ['11', '15']]] |
N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O | {
"ESOL (logS)": -9.1015231,
"LogP": 1.324070000000009,
"Molecular Weight": 813.4449999999993,
"QED": 0.11720305679500637
} | C40H61ClN10O6 | ['[5*]NC(=N)N', '[4*]CCC[8*]', '[13*][C@@H]1NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C1=O', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[13*][C@@H]1NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C1=O', ['8', '13']... |
Cc1cc(Oc2ccccc2F)nc(C2CCCN2CC(N)=O)n1 | {
"ESOL (logS)": -6.6655812,
"LogP": 2.3386199999999997,
"Molecular Weight": 330.36300000000006,
"QED": 0.909830970141349
} | C17H19FN4O2 | ['[14*]c1cc(C)nc([14*])n1', '[3*]O[3*]', '[16*]c1ccccc1F', '[5*]N1CCCC1[13*]', '[4*]CC(N)=O'] | [['[3*]O[3*]', '[14*]c1cc(C)nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]CC(N)=O', '[5*]N1CCCC1[13*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[14*]c1cc(C)nc([14*])n1', ['13', '14']]] |
Cc1cc2[nH]c(=O)c(=O)n(C[C@H](N)C(=O)O)c2cc1C | {
"ESOL (logS)": -3.0738162000000004,
"LogP": -0.28145999999999893,
"Molecular Weight": 277.28000000000003,
"QED": 0.6666331423459895
} | C13H15N3O4 | ['[9*]n1c(=O)c(=O)[nH]c2cc(C)c(C)cc21', '[8*]C[C@H](N)C(=O)O'] | [['[8*]C[C@H](N)C(=O)O', '[9*]n1c(=O)c(=O)[nH]c2cc(C)c(C)cc21', ['8', '9']]] |
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(C)C)C(C)C)[C@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H... | {
"ESOL (logS)": -47.93385980000006,
"LogP": -10.611699999999907,
"Molecular Weight": 1912.134,
"QED": 0.01527251287733521
} | C81H138N24O29 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)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*])CC(N)=O', '[5*]... |
N#Cc1cc(C(F)(F)F)ccc1NCc1ccco1 | {
"ESOL (logS)": -5.829349800000001,
"LogP": 3.782180000000002,
"Molecular Weight": 266.22200000000004,
"QED": 0.91915351611468
} | C13H9F3N2O | ['[16*]c1ccc([16*])c(C#N)c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C#N)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(C#N)c1', ['8', '16']]] |
Cc1nc(CCCC(=O)Nc2cc(-c3ncco3)ccc2C)cs1 | {
"ESOL (logS)": -8.7579974,
"LogP": 4.3763400000000034,
"Molecular Weight": 341.43600000000004,
"QED": 0.722410457679161
} | C18H19N3O2S | ['[14*]c1csc(C)n1', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[14*]c1ncco1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[14*]c1ncco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
O=C1CC(Sc2c(F)c(F)c(F)c(F)c2F)N1 | {
"ESOL (logS)": -4.252728799999999,
"LogP": 2.3202,
"Molecular Weight": 269.1939999999999,
"QED": 0.38619973766626453
} | C9H4F5NOS | ['[13*]C1CC(=O)N1', '[11*]S[11*]', '[16*]c1c(F)c(F)c(F)c(F)c1F'] | [['[11*]S[11*]', '[13*]C1CC(=O)N1', ['11', '13']], ['[11*]S[11*]', '[16*]c1c(F)c(F)c(F)c(F)c1F', ['11', '16']]] |
CCCNC(=O)c1cc(Br)ccc1F | {
"ESOL (logS)": -5.259297200000001,
"LogP": 2.7280000000000006,
"Molecular Weight": 260.106,
"QED": 0.8889995118061895
} | C10H11BrFNO | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Br)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1F', ['6', '16']]] |
Cc1ccccc1NC(=O)CSCC(=O)Nc1ccccc1C | {
"ESOL (logS)": -8.2630286,
"LogP": 3.6138400000000024,
"Molecular Weight": 328.437,
"QED": 0.8514095540515603
} | C18H20N2O2S | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[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*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
CCN(CC)C(=O)c1ccc2c(c1)[nH]c(=O)c1ccncc12 | {
"ESOL (logS)": -5.238849399999999,
"LogP": 2.5583,
"Molecular Weight": 295.34200000000004,
"QED": 0.7551517800896466
} | C17H17N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)[nH]c(=O)c1ccncc12'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)[nH]c(=O)c1ccncc12', ['6', '16']]] |
CC1CC1CNC(=O)NCc1nc(-c2ccsc2)no1 | {
"ESOL (logS)": -6.310235800000001,
"LogP": 2.2533000000000003,
"Molecular Weight": 292.36400000000003,
"QED": 0.885474152969325
} | C13H16N4O2S | ['[15*]C1CC1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccsc1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1C', ['8', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccsc1', ['14', '16']]] |
COc1cc(OC)c2c(c1)C(=O)c1cc(C)c(Cn3cc(F)c(=O)n(Cc4ccc5c(c4)OCO5)c3=O)c(OC)c1C2=O | {
"ESOL (logS)": -9.885905400000002,
"LogP": 3.0840200000000015,
"Molecular Weight": 588.5440000000002,
"QED": 0.28216356895301886
} | C31H25FN2O9 | ['[3*]OC', '[16*]c1cc([16*])c2c(c1)C(=O)c1cc(C)c([16*])c([16*])c1C2=O', '[3*]OC', '[8*]C[8*]', '[9*]n1cc(F)c(=O)n([9*])c1=O', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c2c(c1)C(=O)c1cc(C)c([16*])c([16*])c1C2=O', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1)C(=O)c1cc(C)c([16*])c([16*])c1C2=O', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1)C(=O)c1cc(C)c([16*])c([16*])c1C2=O', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc(F)c(=O)n([9*])c1=O', ['8', '9']], ['[... |
CSc1cccc(NC(=O)c2cccc(O)c2)c1 | {
"ESOL (logS)": -5.458678000000001,
"LogP": 3.3664000000000014,
"Molecular Weight": 259.33,
"QED": 0.8308408665051709
} | C14H13NO2S | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(O)c1', ['6', '16']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
CC1CN(C)CCN1C(=O)c1ccc(OCc2ccccc2)nc1 | {
"ESOL (logS)": -6.0886754000000005,
"LogP": 2.436700000000001,
"Molecular Weight": 325.412,
"QED": 0.8660566600373164
} | C19H23N3O2 | ['[5*]N1CCN(C)CC1C', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(Cc1cccc(C#N)c1)C(=O)c1cn2cccnc2n1 | {
"ESOL (logS)": -4.716250199999999,
"LogP": 1.8731799999999998,
"Molecular Weight": 291.314,
"QED": 0.7380631032037329
} | C16H13N5O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[14*]c1cn2cccnc2n1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cccnc2n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
O=c1c2ccccc2oc2cc(OCCCBr)cc(O)c12 | {
"ESOL (logS)": -7.038744000000002,
"LogP": 3.815600000000003,
"Molecular Weight": 349.18,
"QED": 0.4420207983537975
} | C16H13BrO4 | ['[16*]c1cc(O)c2c(=O)c3ccccc3oc2c1', '[3*]O[3*]', '[4*]CCCBr'] | [['[3*]O[3*]', '[4*]CCCBr', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(O)c2c(=O)c3ccccc3oc2c1', ['3', '16']]] |
COc1ccc(C)cc1Cn1c(=O)oc2cc(N)ccc21 | {
"ESOL (logS)": -5.0282256,
"LogP": 2.54202,
"Molecular Weight": 284.315,
"QED": 0.7502665041478991
} | C16H16N2O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[8*]C[8*]', '[9*]n1c(=O)oc2cc(N)ccc21'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(=O)oc2cc(N)ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)C(C)C1CC1 | {
"ESOL (logS)": -8.270982,
"LogP": 2.6031200000000005,
"Molecular Weight": 302.4220000000001,
"QED": 0.777506091325938
} | C17H26N4O | ['[9*]n1nc(C)c([16*])c1C', '[8*]CCC#N', '[1*]C(=O)CC[8*]', '[5*]N([5*])C', '[4*]C([8*])C', '[15*]C1CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[8*]CCC#N', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C([8*])C', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)CC[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']]] |
COc1ccc(OC)c(C(O)Cn2c(CO)nc3ccccc32)c1 | {
"ESOL (logS)": -7.2239036,
"LogP": 2.2794,
"Molecular Weight": 328.368,
"QED": 0.7258345070718791
} | C18H20N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[8*]CC([8*])O', '[9*]n1c([14*])nc2ccccc21', '[8*]CO'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC([8*])O', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]CO', '[9*]n1c([14*])nc2ccccc21', ['8', '14']], ['[8*]CC([8*])O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1ncnc(N(C)C)c1NC(=O)c1ccc(-n2ccnn2)cc1 | {
"ESOL (logS)": -5.922071799999999,
"LogP": 1.3841999999999997,
"Molecular Weight": 339.35900000000004,
"QED": 0.7496768430354942
} | C16H17N7O2 | ['[3*]OC', '[14*]c1ncnc([14*])c1[16*]', '[5*]N(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncnc([14*])c1[16*]', ['3', '14']], ['[5*]N(C)C', '[14*]c1ncnc([14*])c1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']... |
COc1ccc(F)c(NC(=O)CNC(=O)CC(C)(C)C)c1 | {
"ESOL (logS)": -6.5121964,
"LogP": 2.3251999999999997,
"Molecular Weight": 296.342,
"QED": 0.8759969354899221
} | C15H21FN2O3 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']]] |
COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccc(F)cc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1 | {
"ESOL (logS)": -13.391367200000001,
"LogP": 5.856900000000004,
"Molecular Weight": 633.4709999999999,
"QED": 0.19287860036159235
} | C30H23Cl2FN8O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc([16*])c(Cl)nn1', '[4*][C@H]([8*])C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1cc(Cl)ccc1[16*]', '[9*]n1cnnn1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cc(Cl)ccc1[16*]', ['7', '7']], ['[4*][C@H]([8*])C[8*]', ... |
CCCCCCCCc1ccc(OCC(Cn2ccc3cc(C(=O)O)ccc32)NC(=O)Oc2ccccc2F)cc1 | {
"ESOL (logS)": -18.753343200000003,
"LogP": 7.617800000000007,
"Molecular Weight": 560.6660000000003,
"QED": 0.14605031279000974
} | C33H37FN2O5 | ['[8*]CCCCCCCC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC([4*])C[8*]', '[9*]n1ccc2cc([16*])ccc21', '[6*]C(=O)O', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]CC([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[9*]n1ccc2cc([16*])cc... |
COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CCC[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 | {
"ESOL (logS)": -7.836076400000003,
"LogP": 4.4920000000000035,
"Molecular Weight": 732.9220000000001,
"QED": 0.3829479890045115
} | C44H52N4O6 | ['[3*]OC', '[1*]C(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CCC[C@H]6CCN6CC[C@@]8(c9cccc([16*])c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23', '[3*]OC'] | [['[1*]C(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CCC[C@H]6CCN6CC[C@@]8(c9cccc([16*])c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23', '[3*]OC', ['1', '3']], ['[3*]OC', '[1*]C(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CCC[C@H]6CCN6CC[C@@]8(c9cccc([16*])c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4... |
COc1cc(CNS(=O)(=O)c2cccc(C(C)=O)c2)ccn1 | {
"ESOL (logS)": -6.986212999999999,
"LogP": 1.7713,
"Molecular Weight": 320.37,
"QED": 0.8199504756000907
} | C15H16N2O4S | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[6*]C(C)=O'] | [['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
COc1cc(NC(=O)NC(=O)c2cc(C(C)C)c3c(n2)c(C)nn3C)cc(Cl)n1 | {
"ESOL (logS)": -6.944570400000002,
"LogP": 3.4190200000000024,
"Molecular Weight": 416.8690000000001,
"QED": 0.6301692893323037
} | C19H21ClN6O3 | ['[3*]OC', '[14*]c1cc([16*])cc(Cl)n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2c(n1)c(C)nn2C', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])cc(Cl)n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])cc(Cl)n1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(n1)c(C)nn2C', ['6', '14']], ['[8*]C(C)C... |
CCOc1ccc(C(=O)NCc2noc(-c3cccc(C)c3)n2)cc1 | {
"ESOL (logS)": -8.101193400000001,
"LogP": 3.3737200000000023,
"Molecular Weight": 337.379,
"QED": 0.7460094558000835
} | C19H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(C)... |
CC(c1ccc(Cl)cc1)N(C)C(=O)Cn1ccc(=O)[nH]c1=O | {
"ESOL (logS)": -5.352984800000001,
"LogP": 1.4096,
"Molecular Weight": 321.76400000000007,
"QED": 0.9248102193462414
} | C15H16ClN3O3 | ['[4*]C([8*])C', '[16*]c1ccc(Cl)cc1', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C1N(Cc2cccc(C(F)(F)F)c2)c2ccccc2S(=O)(=O)N1c1cccc(Cl)c1 | {
"ESOL (logS)": -8.343990600000001,
"LogP": 5.694300000000004,
"Molecular Weight": 466.86800000000005,
"QED": 0.4976519876882736
} | C21H14ClF3N2O3S | ['[8*]CN1C(=O)N([10*])S(=O)(=O)c2ccccc21', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1cccc(Cl)c1'] | [['[8*]CN1C(=O)N([10*])S(=O)(=O)c2ccccc21', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CN1C(=O)N([10*])S(=O)(=O)c2ccccc21', '[16*]c1cccc(Cl)c1', ['10', '16']]] |
Cc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2nnc(C)s2)c1 | {
"ESOL (logS)": -10.043841600000004,
"LogP": 3.297860000000002,
"Molecular Weight": 483.57900000000024,
"QED": 0.365494473371335
} | C21H21N7O3S2 | ['[16*]c1cc(C)ccc1C', '[9*]n1c([14*])nnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', ... |
Nc1ccc(C(=O)N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | {
"ESOL (logS)": -7.364423,
"LogP": 1.4843,
"Molecular Weight": 442.47000000000014,
"QED": 0.5612941959835938
} | C22H24F2N6O2 | ['[16*]c1ccc(N)cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC([8*])(O)C[8*]', '[9*]n1cncn1', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC([8*])(O)C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']], ['[4*]CC([8*])(O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]CC([8*])(O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
Cc1[nH]c2ccccc2c1C(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21 | {
"ESOL (logS)": -8.409979800000002,
"LogP": 4.270920000000003,
"Molecular Weight": 415.371,
"QED": 0.39014494868249505
} | C21H16F3N3O3 | ['[16*]c1c(C)[nH]c2ccccc12', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[16*]c1c(C)[nH]c2ccccc12', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
O=C1CCc2cc(-c3cccnc3)cc(Br)c2N1 | {
"ESOL (logS)": -4.4009398000000015,
"LogP": 3.395800000000002,
"Molecular Weight": 303.15900000000005,
"QED": 0.8770903135537966
} | C14H11BrN2O | ['[16*]c1cc(Br)c2c(c1)CCC(=O)N2', '[16*]c1cccnc1'] | [['[16*]c1cc(Br)c2c(c1)CCC(=O)N2', '[16*]c1cccnc1', ['16', '16']]] |
NC(=O)c1cccc(NC(=O)C(Cc2ccccc2)n2cnnn2)c1 | {
"ESOL (logS)": -6.589936,
"LogP": 1.1944999999999995,
"Molecular Weight": 336.355,
"QED": 0.701355816437578
} | C17H16N6O2 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([8*])C[8*]', '[16*]c1ccccc1', '[9*]n1cnnn1'] | [['[1*]C(=O)C([8*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C([8*])C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[1*]C(=O)C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(CNc2cccnc2)cc1 | {
"ESOL (logS)": -4.9826034,
"LogP": 3.0021200000000006,
"Molecular Weight": 198.26900000000003,
"QED": 0.8196502981742211
} | C13H14N2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COc1cc(OC)cc(C(=O)Nc2nnc(-c3cccs3)o2)c1 | {
"ESOL (logS)": -6.998976600000001,
"LogP": 3.0676000000000005,
"Molecular Weight": 331.353,
"QED": 0.7730141269224154
} | C15H13N3O4S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[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*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1cccs1', ['14', '1... |
O=C1CCc2ccc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc2N1 | {
"ESOL (logS)": -6.4297152,
"LogP": 2.7949,
"Molecular Weight": 365.311,
"QED": 0.8732157553269251
} | C17H14F3N3O3 | ['[14*]c1ccc2c(n1)NC(=O)CC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2c(n1)NC(=O)CC2', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(CCC(=O)c1ccc(F)cc1)OCC(=O)N1CCCC1 | {
"ESOL (logS)": -7.1525362,
"LogP": 1.9542,
"Molecular Weight": 307.32100000000014,
"QED": 0.5951008309046173
} | C16H18FNO4 | ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)Nc1ccccc1 | {
"ESOL (logS)": -6.953573800000001,
"LogP": 2.7233800000000006,
"Molecular Weight": 348.362,
"QED": 0.7151347130609295
} | C19H16N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc(C#N)c2cc([16*])cnc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc(C#N)c2cc([16*])cnc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(C#N)c2cc([16*])cnc21', ['8', '9']]] |
COc1ccc(S(=O)(=O)Nc2ccc3[nH]ncc3c2)cc1C(N)=O | {
"ESOL (logS)": -6.0863376,
"LogP": 1.4711999999999996,
"Molecular Weight": 346.36800000000017,
"QED": 0.6444951981598305
} | C15H14N4O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', '[6*]C(N)=O'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', ['5', '16']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['6', '16']]] |
O=C(O)C(=O)N[C@@H](CSSCC(F)(F)F)C(=O)O | {
"ESOL (logS)": -6.0250632,
"LogP": 0.5841000000000003,
"Molecular Weight": 307.271,
"QED": 0.37453276739662456
} | C7H8F3NO5S2 | ['[1*]C(=O)C(=O)O', '[5*]N[5*]', '[4*]C[C@H]([4*])C(=O)O', '[11*]SS[11*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C(=O)O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[11*]SS[11*]', ['4', '11']], ['[4*]CC(F)(F)F', '[11*]SS[11*]', ['4', '11']]] |
COc1cc(C)c([C@@H](C)NC(=O)N(C)Cc2ccccc2O)cc1OC | {
"ESOL (logS)": -8.387180200000001,
"LogP": 3.620420000000002,
"Molecular Weight": 358.4380000000001,
"QED": 0.8273049518350721
} | C20H26N2O4 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1O', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*][C@@H]([8*])C', '... |
Oc1ccc2c(c1)C1OCCN[C@@H]1CC2 | {
"ESOL (logS)": -1.6443703999999997,
"LogP": 1.3679,
"Molecular Weight": 205.25699999999995,
"QED": 0.6718014278314047
} | C12H15NO2 | ['Oc1ccc2c(c1)C1OCCN[C@@H]1CC2'] | [] |
Cc1cccc(C)c1OCC(=O)NCC(O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.026480200000002,
"LogP": 3.1854400000000016,
"Molecular Weight": 333.81500000000005,
"QED": 0.8532188997778966
} | C18H20ClNO3 | ['[16*]c1c(C)cccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(OCc1ccccc1)C(=O)NCC(C)(C)O | {
"ESOL (logS)": -6.439865199999999,
"LogP": 1.4788000000000001,
"Molecular Weight": 251.32599999999996,
"QED": 0.8048171251333972
} | C14H21NO3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC(C)(C)O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(C)(C)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(c1ccncc1)c1cnc2ccc(Br)cn12 | {
"ESOL (logS)": -4.4697476,
"LogP": 2.5399000000000003,
"Molecular Weight": 303.163,
"QED": 0.7912783254008395
} | C13H11BrN4 | ['[8*]C([8*])N', '[16*]c1ccncc1', '[14*]c1cnc2ccc(Br)cn12'] | [['[8*]C([8*])N', '[14*]c1cnc2ccc(Br)cn12', ['8', '14']], ['[8*]C([8*])N', '[16*]c1ccncc1', ['8', '16']]] |
O=C(/C=C/c1ccc2c(c1)OCO2)CC(=O)/C=C/c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -8.284295600000002,
"LogP": 3.398900000000002,
"Molecular Weight": 364.3530000000001,
"QED": 0.5779179826273505
} | C21H16O6 | ['[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', '[7*]=Cc1ccc2c(c1)OCO2'] | [['[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', ['7', '7']], ['[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', ['7', '7']]] |
CCCCN(CCCC)CC(O)c1cc2ccc(Cl)cc2c2c(Cl)cc(Cl)cc12 | {
"ESOL (logS)": -14.079632600000004,
"LogP": 7.888800000000006,
"Molecular Weight": 452.8530000000001,
"QED": 0.3335417607305769
} | C24H28Cl3NO | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CC([8*])O', '[16*]c1cc2ccc(Cl)cc2c2c(Cl)cc(Cl)cc12'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1cc2ccc(Cl)cc2c2c(Cl)cc(Cl)cc12', ['8', '16']]] |
COc1ncc(-c2ccc3c(c2)N(C2CCCCC2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -9.985541000000003,
"LogP": 4.755200000000004,
"Molecular Weight": 511.57500000000016,
"QED": 0.5127796406556024
} | C26H26FN3O5S | ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', '[16*]c1ccc2c(c1)N(C1CCCCC1)C(=O)CO2', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', ['3', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '16']], ['[14*]c1ncc([16*])cc1[16*]', '[16*]c1ccc2c(c1)N(C1CCCCC1)C(=O)CO2', ['16', '16']]] |
C=CCOc1cccc(NC(=O)NCc2ccc(OC)c(O)c2)c1 | {
"ESOL (logS)": -8.6648806,
"LogP": 3.287300000000001,
"Molecular Weight": 328.36800000000005,
"QED": 0.6814795416361265
} | C18H20N2O4 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(O)c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16'... |
COC1CCCCC1NC(=O)NCCc1ccncc1C | {
"ESOL (logS)": -6.3959206,
"LogP": 2.1893199999999995,
"Molecular Weight": 291.39500000000004,
"QED": 0.8738359716886939
} | C16H25N3O2 | ['[3*]OC', '[15*]C1CCCCC1[15*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccncc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*]C1CCCCC1[15*]', ['3', '15']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccncc1C', ['8', '16']]] |
CC(C)Cc1cc(CN2Cc3ncccc3C2=O)no1 | {
"ESOL (logS)": -5.745367000000001,
"LogP": 2.424100000000001,
"Molecular Weight": 271.32,
"QED": 0.856526124085556
} | C15H17N3O2 | ['[8*]CC(C)C', '[14*]c1cc([14*])on1', '[8*]C[8*]', '[10*]N1Cc2ncccc2C1=O'] | [['[8*]C[8*]', '[10*]N1Cc2ncccc2C1=O', ['8', '10']], ['[8*]CC(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
N#Cc1cccc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2Cl)n1 | {
"ESOL (logS)": -5.310797600000001,
"LogP": 2.5198800000000006,
"Molecular Weight": 342.786,
"QED": 0.894580895358821
} | C17H15ClN4O2 | ['[14*]c1cccc(C#N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[13*][C@H]1CNCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc(C#N)n1', ['6', '14']], ['[13*][C@H]1CNCCO1', '[16*]c1ccc([16*])c(Cl)c1', ['13', '16']]] |
O=C1CCSc2c1cccc2C(=O)NC1CCCCC1 | {
"ESOL (logS)": -5.009668000000002,
"LogP": 3.4276000000000018,
"Molecular Weight": 289.4000000000001,
"QED": 0.9070181632412408
} | C16H19NO2S | ['[16*]c1cccc2c1SCCC2=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2c1SCCC2=O', ['6', '16']]] |
CC(NC(=O)Cc1cccc(F)c1F)c1ccccc1 | {
"ESOL (logS)": -6.507208600000001,
"LogP": 3.3847000000000023,
"Molecular Weight": 275.29799999999994,
"QED": 0.9101829060052886
} | C16H15F2NO | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
COc1cc(/C=C2\C(=O)OCC2Cc2ccc3c(c2)OCO3)cc(OC)c1OC | {
"ESOL (logS)": -8.329474200000002,
"LogP": 3.2402000000000015,
"Molecular Weight": 398.4110000000002,
"QED": 0.5463425337606915
} | C22H22O7 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[7*]=C1C(=O)OCC1[15*]', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[7*]=C1C(=O)OCC1[15*]', ['7', '7']], ['[8*]C[8*]', '[7*]=C1C(=O)OCC1[15*]', ['8', '15'... |
O=C(O)c1cccc(-n2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)c1 | {
"ESOL (logS)": -6.249713000000002,
"LogP": 2.3106,
"Molecular Weight": 417.42500000000024,
"QED": 0.5237876195045443
} | C22H19N5O4 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[9*]n1cc([14*])nn1', '[14*]c1cc(=O)c2cccc([16*])c2[nH]1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1cc(=O)c2cccc([16*])c2[nH]1', ['5', '14']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1cccc([16*])c1', ['9', '16']], ['[9*]n1cc([14*])nn1', '[14*]c1cc(=O)c2cccc([16*])c2[nH]1', ['14', '16']]] |
CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(C)(C)S)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O | {
"ESOL (logS)": -42.61139490000002,
"LogP": -7.438129999999966,
"Molecular Weight": 1882.1640000000007,
"QED": 0.00845028928241383
} | C84H120N24O22S2 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=... |
CCOC(=O)C(O)(NC(=O)c1ccccc1)C(F)(F)F | {
"ESOL (logS)": -4.984746999999999,
"LogP": 1.230399999999999,
"Molecular Weight": 291.22499999999997,
"QED": 0.6460367487532807
} | C12H12F3NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])(O)C(F)(F)F', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])(O)C(F)(F)F', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])(O)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1 | {
"ESOL (logS)": -8.361371600000002,
"LogP": 4.2371000000000025,
"Molecular Weight": 442.9030000000002,
"QED": 0.6283566116984431
} | C22H23ClN4O4 | ['[3*]OC', '[14*]c1ncnc2cc([16*])cc([16*])c12', '[3*]O[3*]', '[15*]C1CCN(C)CC1', '[5*]N[5*]', '[16*]c1c(Cl)ccc2c1OCO2'] | [['[3*]O[3*]', '[15*]C1CCN(C)CC1', ['3', '15']], ['[3*]OC', '[14*]c1ncnc2cc([16*])cc([16*])c12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])cc([16*])c12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])cc([16*])c12', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(Cl)ccc2c1OCO2', ['5', '16']]] |
COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1 | {
"ESOL (logS)": -9.453851200000003,
"LogP": 3.1884000000000015,
"Molecular Weight": 476.31600000000014,
"QED": 0.5422178721849893
} | C22H19Cl2N3O5 | ['[3*]OC', '[16*]c1cnn(C)c(=O)c1[16*]', '[16*]c1ccc([16*])cc1', '[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cnn(C)c(=O)c1[16*]', ['3', '16']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', ['6', '16']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1cnn(C)c(=O)c1[16*]', '[16*]c1ccc([16*... |
COCCc1noc(CN(C)C(=O)c2cn(C)nc2C(C)(C)C)n1 | {
"ESOL (logS)": -6.8814006,
"LogP": 1.5616999999999999,
"Molecular Weight": 335.40800000000013,
"QED": 0.7961429858775234
} | C16H25N5O3 | ['[3*]OC', '[4*]CC[8*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc... |
Cc1sc(C(=O)OCCOC(N)=O)cc1-c1ccc(F)cc1 | {
"ESOL (logS)": -7.1110126000000005,
"LogP": 3.114720000000001,
"Molecular Weight": 323.34499999999997,
"QED": 0.6771469155288826
} | C15H14FNO4S | ['[14*]c1cc([16*])c(C)s1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(N)=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', ['6', '14']], ['[14*]c1cc([16*])c(C)s1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
Cn1cc(CC(=O)OCCNC(=O)c2ccncc2)c2ccccc21 | {
"ESOL (logS)": -7.2918198,
"LogP": 2.0889999999999995,
"Molecular Weight": 337.3790000000001,
"QED": 0.5520820555203936
} | C19H19N3O3 | ['[16*]c1cn(C)c2ccccc12', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cn(C)c2ccccc12', ['8', '16']]] |
O=C(NCc1cccnc1)N1CCC(Nc2ccccc2)C1 | {
"ESOL (logS)": -5.868406800000001,
"LogP": 2.4776000000000007,
"Molecular Weight": 296.374,
"QED": 0.9110593158919736
} | C17H20N4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[5*]N1CCC([15*])C1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCCN(C)C(=O)Nc1cc(C#N)ccc1OC(F)F | {
"ESOL (logS)": -6.943353000000001,
"LogP": 3.033380000000001,
"Molecular Weight": 283.27799999999996,
"QED": 0.9028602903339401
} | C13H15F2N3O2 | ['[4*]CCC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', '[3*]OC(F)F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]CCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']]] |
Nc1nc2c(c(=O)[nH]1)CCN(C(=O)CCC(=O)N1CCCCCC1)C2 | {
"ESOL (logS)": -4.0163458,
"LogP": 0.4195999999999982,
"Molecular Weight": 347.4190000000002,
"QED": 0.8227273940409783
} | C17H25N5O3 | ['[5*]N1CCc2c(nc(N)[nH]c2=O)C1', '[1*]C(=O)CCC([1*])=O', '[5*]N1CCCCCC1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N1CCc2c(nc(N)[nH]c2=O)C1', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N1CCCCCC1', ['1', '5']]] |
COCCCNC(=O)C(C)Oc1cccc2ccccc12 | {
"ESOL (logS)": -8.2762998,
"LogP": 2.7598000000000003,
"Molecular Weight": 287.35900000000004,
"QED": 0.7965671555290547
} | C17H21NO3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[NH+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O | {
"ESOL (logS)": -7.052635800000001,
"LogP": 1.6748,
"Molecular Weight": 470.8890000000002,
"QED": 0.3078320830572928
} | C23H21ClN3O6+ | ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[10*]N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CCC[NH+]1[C@@H]2[13*]', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[6*]C([6*])=O', '[10*]N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CCC[NH+]1[C@@H]2[13*]', ['6', '13']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[10*]N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CCC[NH+]1[C@@H]2[13*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['10', '16... |
COC(=O)Nc1nc2cc(C(=O)c3cccs3)c(C)cc2[nH]1 | {
"ESOL (logS)": -5.658730400000001,
"LogP": 3.3421200000000013,
"Molecular Weight": 315.35400000000004,
"QED": 0.7260046099732332
} | C15H13N3O3S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2cc([16*])c(C)cc2[nH]1', '[6*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])c(C)cc2[nH]1', ['5', '14']], ['[6*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1nc2cc([16*])c(C)cc2[nH]1', ['6', '16']]] |
CN(C)C(=S)SC(=S)N1CCOCC1 | {
"ESOL (logS)": -1.8739827999999996,
"LogP": 1.1832,
"Molecular Weight": 250.41399999999996,
"QED": 0.5958025950834387
} | C8H14N2OS3 | ['CN(C)C(=S)SC(=S)N1CCOCC1'] | [] |
C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c2CCN(C(C)=O)C3)C1 | {
"ESOL (logS)": -9.755367400000004,
"LogP": 4.354100000000003,
"Molecular Weight": 504.5620000000004,
"QED": 0.46666522601013793
} | C28H29FN4O4 | ['[1*]C(=O)C=C', '[5*]N1CC[C@@H]([15*])C1', '[5*]N1CCc2c(c([14*])nn2[9*])C1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cccc([16*])c1F', '[3*]OC', '[1*]C(C)=O'] | [['[1*]C(=O)C=C', '[5*]N1CC[C@@H]([15*])C1', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCc2c(c([14*])nn2[9*])C1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[5*]N1CCc2c(c([14*])nn2[9*])C1', '[5*]N1CC[... |
Cc1ccnc2nc(C(=O)NCCOc3ccc(Cl)cc3)nn12 | {
"ESOL (logS)": -6.328730200000001,
"LogP": 1.89492,
"Molecular Weight": 331.76300000000003,
"QED": 0.7220233807452118
} | C15H14ClN5O2 | ['[14*]c1nc2nccc(C)n2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2nccc(C)n2n1', ['6', '14']]] |
COc1ccc(-c2c(C)nn3c(N)c(C#N)cnc23)cc1 | {
"ESOL (logS)": -3.9550145999999997,
"LogP": 2.1671999999999993,
"Molecular Weight": 279.303,
"QED": 0.7760817582627497
} | C15H13N5O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[16*]c1c(C)nn2c(N)c(C#N)cnc12'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1c(C)nn2c(N)c(C#N)cnc12', ['16', '16']]] |
CCOC(=O)C1=C(CN(C)C(C)c2ccccn2)NC(=O)NC1C | {
"ESOL (logS)": -6.882431799999999,
"LogP": 1.5928999999999998,
"Molecular Weight": 332.40400000000005,
"QED": 0.7731233432587137
} | C17H24N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C[4*])NC(=O)NC1C', '[5*]N([5*])C', '[4*]C([8*])C', '[14*]c1ccccn1'] | [['[1*]C(=O)C1=C(C[4*])NC(=O)NC1C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(C[4*])NC(=O)NC1C', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']]] |
CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1 | {
"ESOL (logS)": -11.0558644,
"LogP": 2.1217999999999986,
"Molecular Weight": 548.8920000000002,
"QED": 0.22612117818310484
} | C21H27ClFN4O8P | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@]1(F)Cl', '[9*]n1ccc(N)nc1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@]1(F)Cl', ['8', '13']], ... |
Cc1ccc2c(c1)sc1c(O)nc3ccc(/C(N)=N\C(C)C)cc3c12 | {
"ESOL (logS)": -6.070810400000003,
"LogP": 4.730420000000004,
"Molecular Weight": 349.4590000000001,
"QED": 0.40580004280616194
} | C20H19N3OS | ['Cc1ccc2c(c1)sc1c(O)nc3ccc(/C(N)=N\\C(C)C)cc3c12'] | [] |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CCc3cccc4ccccc34)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C | {
"ESOL (logS)": -12.746292200000003,
"LogP": 4.989500000000005,
"Molecular Weight": 768.8560000000001,
"QED": 0.17907961143056392
} | C44H48O12 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2[15*]', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[16*]c1cccc2ccccc12', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2[15*]', ['3', '15']], ['[3*]O... |
CC(C)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1 | {
"ESOL (logS)": -4.523614,
"LogP": 1.9117000000000006,
"Molecular Weight": 288.265,
"QED": 0.7441548285669052
} | C10H13N2O4PS | ['[8*]C(C)C', '[14*]c1nc(N)sc1[14*]', '[14*]c1ccc(P(=O)(O)O)o1'] | [['[8*]C(C)C', '[14*]c1nc(N)sc1[14*]', ['8', '14']], ['[14*]c1nc(N)sc1[14*]', '[14*]c1ccc(P(=O)(O)O)o1', ['14', '14']]] |
Cn1nc(CO)cc1-c1cccc(Br)c1 | {
"ESOL (logS)": -4.1875782,
"LogP": 2.3419,
"Molecular Weight": 267.126,
"QED": 0.9064627320107946
} | C11H11BrN2O | ['[14*]c1cc([14*])n(C)n1', '[8*]CO', '[16*]c1cccc(Br)c1'] | [['[8*]CO', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[14*]c1cc([14*])n(C)n1', '[16*]c1cccc(Br)c1', ['14', '16']]] |
CCCN1CCC(=O)N(CCOc2ccccc2)CC1 | {
"ESOL (logS)": -7.061667,
"LogP": 2.0096999999999996,
"Molecular Weight": 276.38000000000005,
"QED": 0.7965778947049611
} | C16H24N2O2 | ['[4*]CCC', '[5*]N1CCC(=O)N([10*])CC1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC', '[5*]N1CCC(=O)N([10*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC(=O)N([10*])CC1', ['8', '10']]] |
O=C(NCC1CCc2ccc3ccccc3c2O1)c1ccccc1 | {
"ESOL (logS)": -6.326747600000002,
"LogP": 3.9634000000000027,
"Molecular Weight": 317.38800000000003,
"QED": 0.7937623722660039
} | C21H19NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCc2ccc3ccccc3c2O1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCc2ccc3ccccc3c2O1', ['8', '13']]] |
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2c(NC(=O)C3CC3)cccc2C1=O | {
"ESOL (logS)": -12.580636400000005,
"LogP": 5.054200000000005,
"Molecular Weight": 541.6920000000002,
"QED": 0.39611289430662766
} | C33H39N3O4 | ['[8*][C@@H](C)CO', '[10*]N1C[C@@H](C)[C@H]([13*])Oc2c([16*])cccc2C1=O', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[10*]N1C[C@@H](C)[C@H]([13*])Oc2c([16*])cccc2C1=O', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*][C@@H](C)CO', '[10*]N1C[C@@H](C)[C@H]([13*])Oc2c([16*])c... |
CCOC(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)n[nH]1 | {
"ESOL (logS)": -5.552185,
"LogP": 2.948900000000001,
"Molecular Weight": 306.18999999999994,
"QED": 0.41041257324882086
} | C12H7F5N2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1c(F)c(F)c(F)c(F)c1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1c(F)c(F)c(F)c(F)c1F', ['14', '16']]] |
CC(=O)Nc1ccc(Nc2ccc(C#N)cc2N)cc1 | {
"ESOL (logS)": -5.0398472,
"LogP": 2.84248,
"Molecular Weight": 266.304,
"QED": 0.7448463481234435
} | C15H14N4O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1N'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1N', ['5', '16']]] |
O=C(Nc1cccc(-c2nnco2)c1)c1cc2c([nH]c1=O)CCCC2 | {
"ESOL (logS)": -5.293656200000001,
"LogP": 2.556000000000001,
"Molecular Weight": 336.35100000000017,
"QED": 0.7652999102581441
} | C18H16N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nnco1', '[16*]c1cc2c([nH]c1=O)CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCCC2', ['6', '16']], ['[14*]c1nnco1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCOP(=O)(OCC)C(NCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C | {
"ESOL (logS)": -26.6139298,
"LogP": 9.719299999999999,
"Molecular Weight": 638.8340000000003,
"QED": 0.08300281687568936
} | C38H58NO3P2+ | ['[4*]CC', '[3*]OP(=O)(O[3*])C([4*])C(C)C', '[4*]CC', '[5*]N[5*]', '[4*]CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1'] | [['[3*]OP(=O)(O[3*])C([4*])C(C)C', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])C(C)C', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[5*]N[5*]', ['4', '5']]] |
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