smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 | {
"ESOL (logS)": -6.631270400000001,
"LogP": 1.7057,
"Molecular Weight": 399.78700000000015,
"QED": 0.41956032204495397
} | C16H18ClN3O7 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1Cl'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-]... |
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-] | {
"ESOL (logS)": -1.1878324000000018,
"LogP": -7.859099999999996,
"Molecular Weight": 350.817,
"QED": 0.20990523557192695
} | C11H23ClO8S | ['[13*][C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO', '[8*]CO', '[Cl-]'] | [['[8*]CO', '[13*][C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO', ['8', '13']]] |
Cc1nc(C(=O)NC2CCN(C(=O)c3ccccc3O)CC2)cs1 | {
"ESOL (logS)": -5.120412399999999,
"LogP": 2.19172,
"Molecular Weight": 345.4240000000001,
"QED": 0.8932581559179293
} | C17H19N3O3S | ['[14*]c1csc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1csc(C)n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
CCOCC(C)NC(=O)c1ccc(NC)c(C)c1 | {
"ESOL (logS)": -6.882778,
"LogP": 2.1915200000000006,
"Molecular Weight": 250.342,
"QED": 0.8134123153159792
} | C14H22N2O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
CCCCNc1nc(-c2cc(C(C)C)nn(C)c2=O)cs1 | {
"ESOL (logS)": -7.758593000000001,
"LogP": 3.239200000000002,
"Molecular Weight": 306.435,
"QED": 0.8323610729415815
} | C15H22N4OS | ['[4*]CCCC', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1cc([16*])c(=O)n(C)n1', '[8*]C(C)C'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]C(C)C', '[14*]c1cc([16*])c(=O)n(C)n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cc([16*])c(=O)n(C)n1', ['14', '16']]] |
CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNCCCCCCCCCCO)cc1)c1ccccc1 | {
"ESOL (logS)": -20.83653960000001,
"LogP": 7.842800000000008,
"Molecular Weight": 515.7380000000005,
"QED": 0.11925106895964606
} | C34H45NO3 | ['[7*]=C(CC)c1ccccc1', '[7*]=C(c1ccc([16*])cc1)c1ccc(O)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CCCCCCCCCCO'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=C(c1ccc([16*])cc1)c1ccc(O)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCCCCO', '[5*]N[5*]', ['4', '5']], ['[7*]=C(CC)c1ccccc1', '[7*]=C(c1ccc([16*])cc1)c1ccc(O)cc1', ['7', '7']]] |
CCCn1cnnc1CNC(=O)c1cc2cc(C)ccc2nc1C | {
"ESOL (logS)": -6.902458200000002,
"LogP": 2.7831400000000013,
"Molecular Weight": 323.40000000000003,
"QED": 0.7834167643884478
} | C18H21N5O | ['[8*]CCC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2cc(C)ccc2nc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2cc(C)ccc2nc1C', ['6', '16']], ['[8*]CCC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']]] |
Cc1ccsc1C(=O)NCC1CN2CCCCC2CO1 | {
"ESOL (logS)": -4.8403646,
"LogP": 2.03962,
"Molecular Weight": 294.42,
"QED": 0.9273613708436532
} | C15H22N2O2S | ['[14*]c1sccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCCC2CO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']], ['[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', ['8', '13']]] |
Cc1cccc(C(=O)N2CCN(c3ccc(-n4cccc4)nn3)CC2)c1 | {
"ESOL (logS)": -5.4830320000000015,
"LogP": 2.538120000000001,
"Molecular Weight": 347.4220000000001,
"QED": 0.73058706128462
} | C20H21N5O | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[9*]n1cccc1', '[14*]c1ccc([14*])nn1', ['9', '14']]] |
CC[N+](CC)(CC)COC(=O)C(c1ccccc1)C1CCCC1.[Cl-] | {
"ESOL (logS)": -8.6675988,
"LogP": 1.3416000000000006,
"Molecular Weight": 353.9340000000002,
"QED": 0.40035548393516096
} | C20H32ClNO2 | ['[4*]CC', '[3*]OC[N+]([5*])([5*])[5*]', '[4*]CC', '[4*]CC', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CCCC1', '[Cl-]'] | [['[1*]C(=O)C([8*])[8*]', '[3*]OC[N+]([5*])([5*])[5*]', ['1', '3']], ['[4*]CC', '[3*]OC[N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CC', '[3*]OC[N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CC', '[3*]OC[N+]([5*])([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([8*])[8*]', '[15*]C1CCCC1', ['8', '15']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1c... |
CCn1nc(C)cc1C(=O)Nc1ccc(C(C)=O)c(C)c1 | {
"ESOL (logS)": -6.1132376000000015,
"LogP": 2.9747400000000015,
"Molecular Weight": 285.34700000000004,
"QED": 0.8782985633567282
} | C16H19N3O2 | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']]] |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CCCCC2)C1c1[nH]cnc1Cl | {
"ESOL (logS)": -8.878170000000003,
"LogP": 3.9845000000000024,
"Molecular Weight": 421.9250000000002,
"QED": 0.6744689544734803
} | C21H28ClN3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[14*]c1[nH]cnc1Cl'] | [['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[14*]c1[nH]cnc1Cl', '[1*]C(=O)C1=C(C)NC(C)=C(C([1*]... |
CCCCC[C@@H](C[C@H](O)C[C@@H]1CC=CC(=O)O1)OC | {
"ESOL (logS)": -9.4808228,
"LogP": 2.594500000000001,
"Molecular Weight": 270.36899999999997,
"QED": 0.5166358059953963
} | C15H26O4 | ['[4*][C@@H](CCCCC)C[C@H](O)C[8*]', '[13*][C@@H]1CC=CC(=O)O1', '[3*]OC'] | [['[3*]OC', '[4*][C@@H](CCCCC)C[C@H](O)C[8*]', ['3', '4']], ['[4*][C@@H](CCCCC)C[C@H](O)C[8*]', '[13*][C@@H]1CC=CC(=O)O1', ['8', '13']]] |
NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@H]3C[C@H]32)c2ccccc21 | {
"ESOL (logS)": -6.644791200000002,
"LogP": 3.3590000000000018,
"Molecular Weight": 483.3260000000002,
"QED": 0.49477748181607933
} | C21H19BrN6O3 | ['[16*]c1cn(C(N)=O)c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cccc(Br)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc(Br)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cn(C(N)=O)c2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', [... |
CCCCCCCc1c(O)nc(SCCN2CCOCC2)nc1O | {
"ESOL (logS)": -10.629874800000001,
"LogP": 2.8250000000000015,
"Molecular Weight": 355.50400000000013,
"QED": 0.379441587061715
} | C17H29N3O3S | ['[8*]CCCCCCC', '[14*]c1nc(O)c([16*])c(O)n1', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCCCCCC', '[14*]c1nc(O)c([16*])c(O)n1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(O)c([16*])c(O)n1', ['11', '14']]] |
Cc1cc(C)c(NC(=O)Cn2cnc3cc(Cl)ccc3c2=O)c(Cl)c1 | {
"ESOL (logS)": -6.556775800000001,
"LogP": 3.958840000000002,
"Molecular Weight": 376.24300000000005,
"QED": 0.752757740756754
} | C18H15Cl2N3O2 | ['[16*]c1c(C)cc(C)cc1Cl', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2cc(Cl)ccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2cc(Cl)ccc2c1=O', ['8', '9']]] |
CN(CC(=O)N1CCCC1C1CCCCC1)c1ncnc2[nH]cnc12 | {
"ESOL (logS)": -6.0142234,
"LogP": 2.3603999999999994,
"Molecular Weight": 342.447,
"QED": 0.9227216011311843
} | C18H26N6O | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', '[15*]C1CCCCC1', '[14*]c1ncnc2[nH]cnc12'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2[nH]cnc12', ['5', '14']], ['[5*]N1CCCC1[13*]', '[15*]C1CCCCC1', ['13', '15']]] |
COC(=O)c1ccoc1CSc1ccc(-n2nc(C)cc2C)nn1 | {
"ESOL (logS)": -7.006410400000002,
"LogP": 2.9510400000000008,
"Molecular Weight": 344.3960000000001,
"QED": 0.5195648753795672
} | C16H16N4O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1occc1[16*]', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ccc([14*])nn1', '[9*]n1nc(C)cc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1occc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1occc1[16*]', ['8', '14']], ['[9*]n1nc(C)cc1C', '[14*]c1ccc([14*])nn1', ['9', '14']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']]] |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(C(N)=S)cc3)CS[C@H]12)c1csc(N)n1 | {
"ESOL (logS)": -6.9484334000000025,
"LogP": -1.898399999999996,
"Molecular Weight": 533.6170000000001,
"QED": 0.11403753971348982
} | C20H19N7O5S3 | ['[1*]C(=O)/C(=N\\OC)c1csc(N)n1', '[5*]N[5*]', '[15*][C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(C(N)=S)cc3)CS[C@H]12'] | [['[1*]C(=O)/C(=N\\OC)c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(C(N)=S)cc3)CS[C@H]12', ['5', '15']]] |
COc1cccc2sc(NC(=O)Nc3cc[nH]n3)nc12 | {
"ESOL (logS)": -5.009143999999999,
"LogP": 2.6719999999999997,
"Molecular Weight": 289.32000000000005,
"QED": 0.6908827888967616
} | C12H11N5O2S | ['[3*]OC', '[14*]c1nc2c([16*])cccc2s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc[nH]n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2c([16*])cccc2s1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc[nH]n1', ['5', '14']]] |
CCCC[C@@H]1CN=C(S)N1CCc1cccc2ccccc12 | {
"ESOL (logS)": -8.881163400000002,
"LogP": 4.542500000000004,
"Molecular Weight": 312.482,
"QED": 0.7740746622434339
} | C19H24N2S | ['[8*]CCCC', '[5*]N1C(S)=NC[C@H]1[13*]', '[4*]CC[8*]', '[16*]c1cccc2ccccc12'] | [['[4*]CC[8*]', '[5*]N1C(S)=NC[C@H]1[13*]', ['4', '5']], ['[8*]CCCC', '[5*]N1C(S)=NC[C@H]1[13*]', ['8', '13']], ['[4*]CC[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CCc1cc(C(=O)O)c2c(C(C)C)nn(-c3ccc(Br)cc3)c2n1 | {
"ESOL (logS)": -7.7544530000000025,
"LogP": 4.567000000000004,
"Molecular Weight": 388.26500000000004,
"QED": 0.7112469911460381
} | C18H18BrN3O2 | ['[8*]CC', '[9*]n1nc([14*])c2c([16*])cc([14*])nc21', '[6*]C(=O)O', '[8*]C(C)C', '[16*]c1ccc(Br)cc1'] | [['[6*]C(=O)O', '[9*]n1nc([14*])c2c([16*])cc([14*])nc21', ['6', '16']], ['[8*]CC', '[9*]n1nc([14*])c2c([16*])cc([14*])nc21', ['8', '14']], ['[8*]C(C)C', '[9*]n1nc([14*])c2c([16*])cc([14*])nc21', ['8', '14']], ['[9*]n1nc([14*])c2c([16*])cc([14*])nc21', '[16*]c1ccc(Br)cc1', ['9', '16']]] |
CCS(=O)(=O)N(Cc1ccc(-c2cccc(F)c2)cc1)[C@@H](C)C(=O)N[C@H](C#N)CC(N)=O | {
"ESOL (logS)": -10.840800600000001,
"LogP": 1.91668,
"Molecular Weight": 460.53100000000023,
"QED": 0.558740755273801
} | C22H25FN4O4S | ['[12*]S(=O)(=O)CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc(F)c1', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[4*][C@H](C#N)CC(N)=O'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@H](C#N)CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[... |
Cn1ncc(NC(=O)c2csc(-c3cc(=O)n(C)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 | {
"ESOL (logS)": -6.308765600000002,
"LogP": 2.1506,
"Molecular Weight": 464.4980000000003,
"QED": 0.6111543011821796
} | C20H22F2N6O3S | ['[14*]c1c([16*])cnn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1cc(=O)n(C)cc1F', '[13*][C@@H]1CC[C@@H](N)[C@H](F)CO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1c([16*])cnn1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[13*][C@@H]1CC[C@@H](N)[C@H](F)CO1', '[14*]c1c([16*])cnn1C', ['13', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cc(=O)n(C)cc1F', ['14', '16']]] |
CCc1cc(=O)[nH]c(CN(C)CC(=O)Nc2ccccc2CC)n1 | {
"ESOL (logS)": -7.8982551999999995,
"LogP": 1.9651999999999996,
"Molecular Weight": 328.41600000000005,
"QED": 0.8143646616094425
} | C18H24N4O2 | ['[8*]CC', '[14*]c1cc(=O)[nH]c([14*])n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[8*]CC', '[16*]c... |
NCC(C[PH](=O)O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.149596,
"LogP": 1.8493,
"Molecular Weight": 233.635,
"QED": 0.7804728449567215
} | C9H13ClNO2P | ['[8*]C(CN)C[PH](=O)O', '[16*]c1ccc(Cl)cc1'] | [['[8*]C(CN)C[PH](=O)O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccoc1C | {
"ESOL (logS)": -9.782565800000002,
"LogP": 3.2391200000000016,
"Molecular Weight": 415.47100000000023,
"QED": 0.40923543495844156
} | C20H21N3O5S | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCO2', '[16*]c1ccoc1C'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccoc1C', ['14', '16']]] |
Nc1ncnc2c1ncn2CCOCP(=O)(O)OCCSC(=O)c1ccccc1 | {
"ESOL (logS)": -10.5196576,
"LogP": 2.1582,
"Molecular Weight": 437.4180000000001,
"QED": 0.3576774035482013
} | C17H20N5O5PS | ['[9*]n1cnc2c(N)ncnc21', '[4*]CC[8*]', '[3*]OCP(=O)(O)O[3*]', '[4*]CC[4*]', '[6*]C(=O)S[11*]', '[16*]c1ccccc1'] | [['[3*]OCP(=O)(O)O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OCP(=O)(O)O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[6*]C(=O)S[11*]', ['4', '11']], ['[6*]C(=O)S[11*]', '[16*]c1ccccc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cnc2c(N)ncnc21', ['8', '9']]] |
Cc1cc(C(O)CCCC(=O)N2CCC(C)CC2)ccc1F | {
"ESOL (logS)": -7.513617400000001,
"LogP": 3.596320000000002,
"Molecular Weight": 307.40899999999993,
"QED": 0.9027318869299089
} | C18H26FNO2 | ['[16*]c1ccc(F)c(C)c1', '[1*]C(=O)CCCC([8*])O', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)CCCC([8*])O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C(=O)CCCC([8*])O', '[16*]c1ccc(F)c(C)c1', ['8', '16']]] |
CC(C(=O)N(Cc1cccnc1)Cc1ccco1)c1cccs1 | {
"ESOL (logS)": -8.6030282,
"LogP": 4.0686000000000035,
"Molecular Weight": 326.421,
"QED": 0.68581903161131
} | C18H18N2O2S | ['[1*]C(=O)C([8*])C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[4*]C[8*]', '[14*]c1ccco1', '[14*]c1cccs1'] | [['[1*]C(=O)C([8*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2cccc(C(=O)O)c2)c2ccccc2)cc1 | {
"ESOL (logS)": -11.300711600000003,
"LogP": 5.763400000000005,
"Molecular Weight": 480.6080000000001,
"QED": 0.45089307990006167
} | C31H32N2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[7*]=C(c1ccccc1)c1ccc([16*])cc1', '[5*]N1C2CCC1CC(=[7*])C2', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1C2CCC1CC(=[7*])C2', ['4', '5']], ['[1*]C([6*])=O', '[7*]=C(c1ccccc1)c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[7*]=C(c1ccccc1)c1ccc([16*])cc1', '[5*]N1C2CCC1CC(=[7*])C2', [... |
NC(=O)C1CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1 | {
"ESOL (logS)": -5.344366200000001,
"LogP": 2.4497,
"Molecular Weight": 323.39600000000013,
"QED": 0.9423482162130552
} | C19H21N3O2 | ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[15*]C1CC1', ['14', '15']]] |
Cc1cccc(CN(C2CC2)S(=O)(=O)c2cccc(C(N)=O)c2)c1 | {
"ESOL (logS)": -7.6932518000000005,
"LogP": 2.4472200000000006,
"Molecular Weight": 344.4360000000001,
"QED": 0.8738356449288659
} | C18H20N2O3S | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[15*]C1CC1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CCc1nn(CC(=O)NCc2cccc(OC)c2)c(=O)c2cc3cc(F)ccc3n12 | {
"ESOL (logS)": -8.0359756,
"LogP": 2.6757,
"Molecular Weight": 408.4330000000001,
"QED": 0.5321926880554296
} | C22H21FN4O3 | ['[8*]CC', '[9*]n1nc([14*])n2c(cc3cc(F)ccc32)c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])n2c(cc3cc(F)ccc32)c1=O', ['8', '9']], ['[8*]CC', '[9*]n1nc([14*])n2c(cc3cc(F)ccc32)c1=O', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '1... |
Nc1c[nH]nc1-c1c(F)cccc1Br | {
"ESOL (logS)": -3.5167985999999996,
"LogP": 2.5605,
"Molecular Weight": 256.078,
"QED": 0.8232865218763253
} | C9H7BrFN3 | ['[14*]c1n[nH]cc1N', '[16*]c1c(F)cccc1Br'] | [['[14*]c1n[nH]cc1N', '[16*]c1c(F)cccc1Br', ['14', '16']]] |
CC1CC(Sc2nnc(C3CCCCC3)o2)C(=O)O1 | {
"ESOL (logS)": -5.2501050000000005,
"LogP": 2.913400000000001,
"Molecular Weight": 282.36499999999995,
"QED": 0.7941547873996874
} | C13H18N2O3S | ['[15*]C1CC(C)OC1=O', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[15*]C1CCCCC1'] | [['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[11*]S[11*]', '[15*]C1CC(C)OC1=O', ['11', '15']], ['[14*]c1nnc([14*])o1', '[15*]C1CCCCC1', ['14', '15']]] |
COc1cc(C(=O)N2CCOCC2CC(=O)NC2CCC2)ccn1 | {
"ESOL (logS)": -5.8347056,
"LogP": 0.9899999999999993,
"Molecular Weight": 333.3880000000001,
"QED": 0.8690167757205202
} | C17H23N3O4 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[5*]N[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[1*]C(=O)C[8*]', '[5*]N1CCOCC1[13*]', ['8', '13']]] |
CNC(=O)Nc1ccc(NC(=O)c2n[nH]c3ccc(C)cc23)cc1 | {
"ESOL (logS)": -5.414006800000001,
"LogP": 2.8749200000000013,
"Molecular Weight": 323.35600000000005,
"QED": 0.5961838895494442
} | C17H17N5O2 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccc(C)cc12'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccc(C)cc12', ['6', '14']]] |
Cn1cccc1/C([O-])=C(\C#N)C(=O)Nc1ccc(SC(F)F)cc1 | {
"ESOL (logS)": -6.925087200000001,
"LogP": 2.573480000000001,
"Molecular Weight": 348.354,
"QED": 0.3896957379973276
} | C16H12F2N3O2S- | ['[7*]=C([O-])c1cccn1C', '[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]SC(F)F'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[7*]=C([O-])c1cccn1C', '[1*]C(=O)C(=[7*])C#N', ['7', '7']], ['[11*]SC(F)F', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
O=C1C(=O)N(CCN2CCN(NCc3cccc(Cl)c3Cl)CC2)c2ccccc21 | {
"ESOL (logS)": -8.363114800000002,
"LogP": 2.8451000000000013,
"Molecular Weight": 433.33900000000017,
"QED": 0.7106636124902316
} | C21H22Cl2N4O2 | ['[4*]CCN1C(=O)C(=O)c2ccccc21', '[5*]N1CCN(NC[8*])CC1', '[16*]c1cccc(Cl)c1Cl'] | [['[4*]CCN1C(=O)C(=O)c2ccccc21', '[5*]N1CCN(NC[8*])CC1', ['4', '5']], ['[5*]N1CCN(NC[8*])CC1', '[16*]c1cccc(Cl)c1Cl', ['8', '16']]] |
CN(C)C12CC3CC(CC(C3)C1(C)C)C2 | {
"ESOL (logS)": -3.7859652000000015,
"LogP": 3.1529000000000016,
"Molecular Weight": 207.36099999999996,
"QED": 0.6382305733824666
} | C14H25N | ['[5*]N(C)C', '[15*]C12CC3CC(CC(C3)C1(C)C)C2'] | [['[5*]N(C)C', '[15*]C12CC3CC(CC(C3)C1(C)C)C2', ['5', '15']]] |
CS(=O)(=O)NCCOC(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.5908998,
"LogP": 1.046,
"Molecular Weight": 277.729,
"QED": 0.6448399741303796
} | C10H12ClNO4S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1F | {
"ESOL (logS)": -5.187816800000002,
"LogP": 3.2356200000000017,
"Molecular Weight": 316.3510000000001,
"QED": 0.8490693325738324
} | C18H18F2N2O | ['[16*]c1ccc(C)c(F)c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1', ['6', '16']]] |
CCCCCCCCCCCCCC(=O)NCCCOc1c(Br)cc(C/C(=N/O)C(=O)NCCc2c[nH]c(N)n2)cc1Br | {
"ESOL (logS)": -24.891001199999998,
"LogP": 6.834700000000005,
"Molecular Weight": 728.5709999999998,
"QED": 0.03658193443999453
} | C31H48Br2N6O4 | ['[1*]C(=O)CCCCCCCCCCCCC', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cc(Br)c([16*])c(Br)c1', '[1*]C(=O)/C(C[8*])=N\\O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1c[nH]c(N)n1'] | [['[1*]C(=O)CCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)/C(C[8*])=N\\O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Br)c([16*])c(Br)c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1c[nH... |
Cc1cc(C2CC(=O)NCc3nc4ccccn4c32)oc1C | {
"ESOL (logS)": -3.779562600000001,
"LogP": 2.695940000000001,
"Molecular Weight": 295.34200000000004,
"QED": 0.7506226768694344
} | C17H17N3O2 | ['Cc1cc(C2CC(=O)NCc3nc4ccccn4c32)oc1C'] | [] |
CCOc1ccccc1NC(=O)c1onc(C#N)c1N | {
"ESOL (logS)": -5.0811092,
"LogP": 1.77948,
"Molecular Weight": 272.264,
"QED": 0.8762602713103925
} | C13H12N4O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1onc(C#N)c1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1onc(C#N)c1N', ['6', '14']]] |
CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -7.751559199999999,
"LogP": 1.6207999999999994,
"Molecular Weight": 350.3960000000001,
"QED": 0.7913678491915813
} | C16H18N2O5S | ['[5*]NC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
COC(=O)CCc1cc(F)c2nc(C)cc(OC)c2c1 | {
"ESOL (logS)": -6.017036600000001,
"LogP": 2.796520000000001,
"Molecular Weight": 277.295,
"QED": 0.8062535005567242
} | C15H16FNO3 | ['[3*]OC', '[1*]C(=O)CC[8*]', '[16*]c1cc(F)c2nc(C)cc([16*])c2c1', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cc(F)c2nc(C)cc([16*])c2c1', ['3', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cc(F)c2nc(C)cc([16*])c2c1', ['8', '16']]] |
Cc1c(Cl)ccc(S(=O)(=O)NCCCO)c1Cl | {
"ESOL (logS)": -6.295171799999999,
"LogP": 1.96252,
"Molecular Weight": 298.1909999999999,
"QED": 0.8166897633601999
} | C10H13Cl2NO3S | ['[12*]S(=O)(=O)c1ccc(Cl)c(C)c1Cl', '[5*]N[5*]', '[4*]CCCO'] | [['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c(C)c1Cl', ['5', '12']]] |
N#CC1(NC(=O)c2ccc(OCC(F)(F)F)nc2)CCCCC1 | {
"ESOL (logS)": -6.376054600000002,
"LogP": 2.9789800000000017,
"Molecular Weight": 327.30600000000015,
"QED": 0.9223312199892544
} | C15H16F3N3O2 | ['[15*]C1(C#N)CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[15*]C1(C#N)CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
Cc1ccc2nc(CNC(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)O)N4)nc-2[nH]1 | {
"ESOL (logS)": -6.365484600000001,
"LogP": 1.37512,
"Molecular Weight": 422.44500000000016,
"QED": 0.4867502946668113
} | C21H22N6O4 | ['[14*]c1nc2ccc(C)[nH]c-2n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1Nc2ccc([16*])cc2CN(C)C1=O', '[8*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1Nc2ccc([16*])cc2CN(C)C1=O', ['6', '16']], ['[8*]CC(=O)O', '[13*][C@@H]1Nc2ccc([16*])cc2CN(C)C1=O', ['8', '13']], ['[4*]C[8*]', '[14*]c1nc2ccc(C)[nH]c-2n1', ['8', '14']]] |
O=C(Nc1ccc(C(=O)NC2CCOCC2)cc1)NC1CCCCC1 | {
"ESOL (logS)": -6.466994600000001,
"LogP": 3.0496000000000016,
"Molecular Weight": 345.44300000000015,
"QED": 0.7845643083810672
} | C19H27N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCOCC1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6... |
Cc1cccc(OCC(=O)OCn2nnc3ccccc3c2=O)c1C | {
"ESOL (logS)": -6.434441400000001,
"LogP": 1.9880399999999996,
"Molecular Weight": 339.3510000000001,
"QED": 0.6611574203510063
} | C18H17N3O4 | ['[16*]c1cccc(C)c1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]OC[8*]', '[9*]n1nnc2ccccc2c1=O'] | [['[1*]C(=O)C[4*]', '[3*]OC[8*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1C', ['3', '16']], ['[3*]OC[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']]] |
CC(=O)Nc1ccc(C(=O)NCc2cccc(Cl)c2)cc1 | {
"ESOL (logS)": -6.447010200000001,
"LogP": 3.2284000000000015,
"Molecular Weight": 302.76099999999997,
"QED": 0.9107390782739521
} | C16H15ClN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC1CN(CC(=O)Nc2sccc2C#N)CC(c2ccccc2)O1 | {
"ESOL (logS)": -6.423679600000002,
"LogP": 3.0202800000000014,
"Molecular Weight": 341.43600000000004,
"QED": 0.9282528727342403
} | C18H19N3O2S | ['[5*]N1CC([13*])OC(C)C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1sccc1C#N', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC([13*])OC(C)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1sccc1C#N', ['5', '14']], ['[5*]N1CC([13*])OC(C)C1', '[16*]c1ccccc1', ['13', '16']]] |
CC12CC3CC1(C)CC3(CNCc1ccccc1)C2 | {
"ESOL (logS)": -6.766849000000002,
"LogP": 3.992600000000003,
"Molecular Weight": 255.405,
"QED": 0.8574355841219959
} | C18H25N | ['[15*]C12CC3(C)CC1CC3(C)C2', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C12CC3(C)CC1CC3(C)C2', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(CC)NC(=O)c1ccc(OC)c(OC)c1OC | {
"ESOL (logS)": -8.0917864,
"LogP": 2.6308000000000007,
"Molecular Weight": 281.35200000000003,
"QED": 0.8344296115045788
} | C15H23NO4 | ['[4*]C(CC)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1[16*... |
O=c1[nH]c2ccccc2nc1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -4.016895400000001,
"LogP": 3.243500000000002,
"Molecular Weight": 256.69199999999995,
"QED": 0.7264670785330786
} | C14H9ClN2O | ['[14*]c1nc2ccccc2[nH]c1=O', '[16*]c1ccc(Cl)cc1'] | [['[14*]c1nc2ccccc2[nH]c1=O', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=C1CC2(CCCC2)CC(=O)N1CCN1CCC(c2cc(Cl)ccc2Cl)CC1 | {
"ESOL (logS)": -8.302766800000004,
"LogP": 4.882200000000005,
"Molecular Weight": 423.3840000000001,
"QED": 0.6483788861470501
} | C22H28Cl2N2O2 | ['[10*]N1C(=O)CC2(CCCC2)CC1=O', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1cc(Cl)ccc1Cl'] | [['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)CC2(CCCC2)CC1=O', ['8', '10']], ['[5*]N1CCC([15*])CC1', '[16*]c1cc(Cl)ccc1Cl', ['15', '16']]] |
Cc1ccc(C)c(C(=O)COc2ncnc3ccccc23)c1 | {
"ESOL (logS)": -6.558749800000001,
"LogP": 3.5083400000000022,
"Molecular Weight": 292.338,
"QED": 0.6904836400626981
} | C18H16N2O2 | ['[16*]c1cc(C)ccc1C', '[4*]CC([6*])=O', '[3*]O[3*]', '[14*]c1ncnc2ccccc12'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2ccccc12', ['3', '14']], ['[4*]CC([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']]] |
O=C(NCCc1nc(-c2ccc(F)cc2)c[nH]1)c1ccccc1Cl | {
"ESOL (logS)": -7.827762800000003,
"LogP": 3.841700000000003,
"Molecular Weight": 343.7890000000001,
"QED": 0.7391010238040809
} | C18H15ClFN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1c[nH]c([14*])n1', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]CC[8*]', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC[C@H](C)[C@H](NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1)C(=O)OC | {
"ESOL (logS)": -12.839263600000002,
"LogP": 3.9067000000000025,
"Molecular Weight": 514.5230000000003,
"QED": 0.21953770971460643
} | C24H31N6O5P | ['[1*]C(=O)[C@@H](NP(=O)(O[3*])O[3*])[C@@H](C)CC', '[4*]C[8*]', '[15*][C@@H]1C=C[C@H]([15*])C1', '[9*]n1cnc2c(N)ncnc21', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)[C@@H](NP(=O)(O[3*])O[3*])[C@@H](C)CC', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H](NP(=O)(O[3*])O[3*])[C@@H](C)CC', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@@H](NP(=O)(O[3*])O[3*])[C@@H](C)CC', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[15*][C@@H]1C=C[C@H]([15*])C1', ['8', '15']], ['[9*]n1cnc2c(N)ncnc21', ... |
COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5cccc(F)c5)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1 | {
"ESOL (logS)": -15.832751400000003,
"LogP": 6.921320000000007,
"Molecular Weight": 669.7289999999996,
"QED": 0.1511507053831425
} | C37H37F2N5O5 | ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c(C)cc1=O', '[16*]c1cccc(F)c1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', ... |
N#Cc1ccccc1OCC(=O)Nc1ccnn1C1CCCCC1 | {
"ESOL (logS)": -7.219993200000002,
"LogP": 3.2774800000000015,
"Molecular Weight": 324.3840000000002,
"QED": 0.9150278131704572
} | C18H20N4O2 | ['[16*]c1ccccc1C#N', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[9*]n1nccc1[14*]', '[15*]C1CCCCC1', ['9', '15']]] |
CCCn1nc(C)c(CN2CC3(CCOC3)CCC2=O)c1C | {
"ESOL (logS)": -5.9662116,
"LogP": 2.4390400000000003,
"Molecular Weight": 305.42199999999997,
"QED": 0.8581753273963563
} | C17H27N3O2 | ['[8*]CCC', '[9*]n1nc(C)c([16*])c1C', '[8*]C[8*]', '[10*]N1CC2(CCOC2)CCC1=O'] | [['[8*]CCC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[10*]N1CC2(CCOC2)CCC1=O', ['8', '10']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']]] |
Cc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1 | {
"ESOL (logS)": -8.254781600000003,
"LogP": 5.392220000000005,
"Molecular Weight": 374.46500000000015,
"QED": 0.575096066766993
} | C22H18N2O2S | ['[7*]=Cc1ccc(C)cc1', '[7*]=C1S/C(=N\\c2ccccc2)N([10*])C1=O', '[8*]C[8*]', '[14*]c1ccco1'] | [['[7*]=Cc1ccc(C)cc1', '[7*]=C1S/C(=N\\c2ccccc2)N([10*])C1=O', ['7', '7']], ['[8*]C[8*]', '[7*]=C1S/C(=N\\c2ccccc2)N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 | {
"ESOL (logS)": -7.809843600000008,
"LogP": 7.055880000000008,
"Molecular Weight": 491.71600000000046,
"QED": 0.29090354112439115
} | C32H45NO3 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
Cc1cc(-c2nn(C)c(N)c2-c2nc3ccccc3s2)nn1C | {
"ESOL (logS)": -4.685750200000001,
"LogP": 2.987920000000001,
"Molecular Weight": 324.413,
"QED": 0.6149233880136219
} | C16H16N6S | ['[14*]c1cc(C)n(C)n1', '[14*]c1nn(C)c(N)c1[16*]', '[14*]c1nc2ccccc2s1'] | [['[14*]c1cc(C)n(C)n1', '[14*]c1nn(C)c(N)c1[16*]', ['14', '14']], ['[14*]c1nc2ccccc2s1', '[14*]c1nn(C)c(N)c1[16*]', ['14', '16']]] |
COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](CO)O[C@@H](OCCc3ccc(O)c(OC)c3)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O | {
"ESOL (logS)": -11.056168200000002,
"LogP": -0.40989999999999904,
"Molecular Weight": 652.6460000000005,
"QED": 0.11436555767513241
} | C31H40O15 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1O', '[8*]CO', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccc(O)c([16*])c1', '[3*]OC', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])... |
O=C(CCc1ccc(F)cc1F)NC1c2ccccc2CC1O | {
"ESOL (logS)": -6.1867740000000015,
"LogP": 2.6719000000000013,
"Molecular Weight": 317.3350000000001,
"QED": 0.9107104371541441
} | C18H17F2NO2 | ['[1*]C(=O)CC[8*]', '[16*]c1ccc(F)cc1F', '[5*]NC1c2ccccc2CC1O'] | [['[1*]C(=O)CC[8*]', '[5*]NC1c2ccccc2CC1O', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CCCCc1nc2ccccc2c2nc(-c3ccc(O)cc3)nn12 | {
"ESOL (logS)": -6.893357000000002,
"LogP": 3.9927000000000037,
"Molecular Weight": 318.38,
"QED": 0.61769955837223
} | C19H18N4O | ['[8*]CCCC', '[14*]c1nc2c3ccccc3nc([14*])n2n1', '[16*]c1ccc(O)cc1'] | [['[8*]CCCC', '[14*]c1nc2c3ccccc3nc([14*])n2n1', ['8', '14']], ['[14*]c1nc2c3ccccc3nc([14*])n2n1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
N#Cc1ccsc1NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 | {
"ESOL (logS)": -3.6115064,
"LogP": 1.4018799999999998,
"Molecular Weight": 312.31000000000006,
"QED": 0.6195942150032302
} | C14H8N4O3S | ['[14*]c1sccc1C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]c(=O)c(=O)[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sccc1C#N', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]c(=O)c(=O)[nH]c2c1', ['6', '16']]] |
O=C(CCSc1ccccc1)NCc1nc2ccccc2s1 | {
"ESOL (logS)": -8.566251400000002,
"LogP": 4.094900000000003,
"Molecular Weight": 328.46200000000005,
"QED": 0.6929039913269348
} | C17H16N2OS2 | ['[1*]C(=O)CC[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CNC(=O)c1cc(NC(=O)c2cnc3ccc(C)cn23)ccc1F | {
"ESOL (logS)": -5.1952958,
"LogP": 2.39372,
"Molecular Weight": 326.331,
"QED": 0.7758599372536502
} | C17H15FN4O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
CC(=O)N(CCc1ccccc1)CC(=O)N1CCOC(C)C1C | {
"ESOL (logS)": -6.3956274,
"LogP": 1.7134,
"Molecular Weight": 318.41700000000003,
"QED": 0.8303667812326362
} | C18H26N2O3 | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[5*]N1CCOC(C)C1C'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOC(C)C1C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)NS(=O)(=O)c1ccccc1-c1cnn2cccnc12 | {
"ESOL (logS)": -5.270613600000001,
"LogP": 2.4731000000000005,
"Molecular Weight": 330.41300000000007,
"QED": 0.8002222994758158
} | C16H18N4O2S | ['[4*]C(C)(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[16*]c1cnn2cccnc12'] | [['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[12*]S(=O)(=O)c1ccccc1[16*]', '[16*]c1cnn2cccnc12', ['16', '16']]] |
Cc1ccc(C(=O)[O-])cc1/N=C1\NCCS1 | {
"ESOL (logS)": -2.8787102,
"LogP": 0.68242,
"Molecular Weight": 235.28799999999998,
"QED": 0.8184764307047033
} | C11H11N2O2S- | ['[16*]c1ccc(C)c(/N=C2\\NCCS2)c1', '[6*]C(=O)[O-]'] | [['[6*]C(=O)[O-]', '[16*]c1ccc(C)c(/N=C2\\NCCS2)c1', ['6', '16']]] |
CC(O)CN1CCN(C(=O)C2CCC(n3cccc3)CC2)CC1 | {
"ESOL (logS)": -5.549555800000001,
"LogP": 1.7443999999999993,
"Molecular Weight": 319.4490000000002,
"QED": 0.9195924407845634
} | C18H29N3O2 | ['[4*]CC(C)O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(C)O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[9*]n1cccc1', '[15*]C1CCC([15*])CC1', ['9', '15']]] |
Cc1c(C)n(-c2ccccn2)c2ncnc(NCCCn3ccnc3)c12 | {
"ESOL (logS)": -7.878596400000001,
"LogP": 3.1310400000000014,
"Molecular Weight": 347.42600000000004,
"QED": 0.5425414814266917
} | C19H21N7 | ['[9*]n1c(C)c(C)c2c([14*])ncnc21', '[14*]c1ccccn1', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccnc1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(C)c(C)c2c([14*])ncnc21', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[9*]n1c(C)c(C)c2c([14*])ncnc21', '[14*]c1ccccn1', ['9', '14']]] |
O=C(NCCOC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -7.207049400000001,
"LogP": 2.1816000000000004,
"Molecular Weight": 314.2970000000001,
"QED": 0.3811979996817956
} | C16H14N2O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[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*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
C[C@@H](CNC(=O)N1CCC(NC(=O)C2CCCCC2)CC1)[NH+]1CCC[C@@H](C)C1 | {
"ESOL (logS)": -6.633221200000003,
"LogP": 1.560200000000002,
"Molecular Weight": 393.5960000000003,
"QED": 0.6636555651462848
} | C22H41N4O2+ | ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[5*][NH+]1CCC[C@@H](C)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])C', '[5*][NH+]1CCC[C@@H](C)C1', ['4', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])... |
Cc1ccc(NC(=O)C2CCN(C(=O)c3cccn3C)CC2)nc1 | {
"ESOL (logS)": -5.1519146000000005,
"LogP": 2.2194200000000004,
"Molecular Weight": 326.4000000000001,
"QED": 0.9402588061217497
} | C18H22N4O2 | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cccn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=C(NCc1nc(-c2ccc(Cl)cc2)no1)C1CC=CCC1 | {
"ESOL (logS)": -6.558586200000002,
"LogP": 3.3625000000000016,
"Molecular Weight": 317.7760000000001,
"QED": 0.8779014735391308
} | C16H16ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COCCn1c(=O)/c(=C\c2ccc(C)cc2)s/c1=C(/C#N)C(=O)N1CCCC1 | {
"ESOL (logS)": -6.232263000000001,
"LogP": 0.9900999999999993,
"Molecular Weight": 397.5000000000003,
"QED": 0.7541203414378383
} | C21H23N3O3S | ['[3*]OC', '[4*]CC[8*]', '[1*]C(=O)/C(C#N)=c1\\s/c(=C/c2ccc(C)cc2)c(=O)n1[9*]', '[5*]N1CCCC1'] | [['[1*]C(=O)/C(C#N)=c1\\s/c(=C/c2ccc(C)cc2)c(=O)n1[9*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[1*]C(=O)/C(C#N)=c1\\s/c(=C/c2ccc(C)cc2)c(=O)n1[9*]', ['8', '9']]] |
CCn1nccc1C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -6.788667800000001,
"LogP": 3.6986000000000017,
"Molecular Weight": 331.379,
"QED": 0.5985420490618528
} | C19H17N5O | ['[8*]CC', '[9*]n1nccc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nccc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nccc1[14*]', ['8', '9']], ['[14*]c1nc2ccccc2[nH]1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(CNCP(=O)(O)O)cc(OCC)c2)o1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F | {
"ESOL (logS)": -19.662616000000003,
"LogP": 3.829600000000002,
"Molecular Weight": 710.6400000000003,
"QED": 0.027571640708253766
} | C29H42F3N4O11P | ['[1*]C(=O)[C@H](CCCCC)[C@@H](CC)N(O)C=O', '[5*]NCN[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]NCP(=O)(O)O', '[3*]O[3*]', '[4*]CC', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@H](CCCCC)[C@@H](CC)N(O)C=O', '[5*]NCN[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NCN[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]NCP(=O)(O)O', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*... |
O=C(N[C@@H](CO)C(=O)O)c1cc(-c2ccccc2)c(=O)n2c1sc1ccc(OC3CCCCC3)cc12 | {
"ESOL (logS)": -10.063636000000004,
"LogP": 4.068000000000003,
"Molecular Weight": 506.58000000000044,
"QED": 0.34793079898917156
} | C27H26N2O6S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CO)C(=O)O', '[16*]c1ccc2sc3c([16*])cc([16*])c(=O)n3c2c1', '[16*]c1ccccc1', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc2sc3c([16*])cc([16*])c(=O)n3c2c1', ['3', '16']], ['[4*][C@@H](CO)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2sc3c([16*])cc([16*])c(=O)n3c2c1', ['6', '16']], ['[16*]c1ccc2sc3c([16*])cc(... |
Cc1ccc(OCC(=O)O[C@@H](C)CN2CCOCC2)cc1 | {
"ESOL (logS)": -6.800614199999999,
"LogP": 1.6377199999999996,
"Molecular Weight": 293.363,
"QED": 0.7462631661760165
} | C16H23NO4 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[C@@H]([4*])C', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]C[C@@H]([4*])C', '[5*]N1CCOCC1', ['4', '5']]] |
CCOC1CCN(C(=O)c2cnccn2)C1Cc1cnn(C)c1 | {
"ESOL (logS)": -5.774949400000001,
"LogP": 1.0723999999999996,
"Molecular Weight": 315.37700000000007,
"QED": 0.8250930531332425
} | C16H21N5O2 | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCC([15*])C1[13*]', '[1*]C([6*])=O', '[14*]c1cnccn1', '[8*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1[13*]', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
O=C(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -9.468248200000003,
"LogP": 4.596700000000005,
"Molecular Weight": 422.95600000000024,
"QED": 0.5707564975094062
} | C25H27ClN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
CC(NC(=O)C1CCCN(C(N)=O)C1)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -5.6089427999999995,
"LogP": 2.673300000000001,
"Molecular Weight": 343.34899999999993,
"QED": 0.8852821365164745
} | C16H20F3N3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(N)=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOC(=O)C(NC)c1c(C)ccc(C(C)C)c1OC | {
"ESOL (logS)": -7.5410466000000005,
"LogP": 2.9506200000000016,
"Molecular Weight": 279.38,
"QED": 0.8133272050360626
} | C16H25NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])[8*]', '[5*]NC', '[16*]c1ccc(C)c([16*])c1[16*]', '[8*]C(C)C', '[3*]OC'] | [['[1*]C(=O)C([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1[16*]', ['3', '16']], ['[1*]C(=O)C([4*])[8*]', '[5*]NC', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccc(C)c([16*])c1[16*]', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc(C)c([16*])c1[16*]', ['8', '16... |
O=C(NCc1ccco1)c1ccc2c3c(cccc13)CC2 | {
"ESOL (logS)": -5.7620846000000014,
"LogP": 3.461400000000002,
"Molecular Weight": 277.32300000000004,
"QED": 0.796274823868123
} | C18H15NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[16*]c1ccc2c3c(cccc13)CC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c3c(cccc13)CC2', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCCCCNc1cc(-c2ccc3ncsc3c2)nc(C)n1 | {
"ESOL (logS)": -8.759347000000002,
"LogP": 4.663820000000004,
"Molecular Weight": 312.44200000000006,
"QED": 0.6723238770088834
} | C17H20N4S | ['[4*]CCCCC', '[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', '[16*]c1ccc2ncsc2c1'] | [['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[14*]c1cc([14*])nc(C)n1', '[16*]c1ccc2ncsc2c1', ['14', '16']]] |
Cc1ccc(OC(C)C(=O)NCC2CCCO2)c(C)c1 | {
"ESOL (logS)": -6.486199000000001,
"LogP": 2.36594,
"Molecular Weight": 277.364,
"QED": 0.8985258818045323
} | C16H23NO3 | ['[16*]c1ccc(C)cc1C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[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*]', '[16*]c1ccc(C)cc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC(CNC(=O)CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1 | {
"ESOL (logS)": -10.442304000000002,
"LogP": 2.3979,
"Molecular Weight": 530.5850000000003,
"QED": 0.2575223641151931
} | C28H30N6O5 | ['[4*]CC([8*])C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], [... |
COc1ccc(C(=O)OC(C)C(=O)N2CCOCC2)c(O)c1 | {
"ESOL (logS)": -4.7628585999999995,
"LogP": 0.8048999999999997,
"Molecular Weight": 309.318,
"QED": 0.8283318196296285
} | C15H19NO6 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(O)c1', ['6', '16']]] |
COc1cccc(-c2nnn(Cc3ccc(-n4cccn4)cc3)n2)c1 | {
"ESOL (logS)": -6.7657764,
"LogP": 2.5827,
"Molecular Weight": 332.367,
"QED": 0.5616425909614926
} | C18H16N6O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1nnc([14*])n1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1ccc(C(=O)N2N=C(c3cc(Cl)ccc3O)C[C@H]2c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -8.452650800000004,
"LogP": 5.354120000000004,
"Molecular Weight": 420.8960000000002,
"QED": 0.6180551292486309
} | C24H21ClN2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)N1N=C(c2cc(Cl)ccc2O)C[C@H]1[13*]', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)N1N=C(c2cc(Cl)ccc2O)C[C@H]1[13*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)N1N=C(c2cc(Cl)ccc2O)C[C@H]1[13*]', '[16*]c1ccc(C)cc1', ['13', '16']]] |
C=CCn1cc(C2CCN(CCCCNC(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3CO)CC2)c2cc(OC)ccc21 | {
"ESOL (logS)": -16.333682000000003,
"LogP": 6.860100000000008,
"Molecular Weight": 626.745,
"QED": 0.13274787309513414
} | C33H37F3N4O3S | ['[8*]CC=C', '[9*]n1cc([16*])c2cc([16*])ccc21', '[5*]N1CCC([15*])CC1', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[8*]CO', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1cc([16*])c2cc([16*])ccc21', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[8*]CC=C', '[9*]n1cc([16*])c2cc([16*])ccc21', ['8', '9'... |
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