smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cn1cc(-c2ccncc2)cc1C(=O)NCc1ccccc1F | {
"ESOL (logS)": -6.442338800000001,
"LogP": 3.156200000000001,
"Molecular Weight": 309.344,
"QED": 0.8045093017571676
} | C18H16FN3O | ['[14*]c1cc([16*])cn1C', '[16*]c1ccncc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[14*]c1cc([16*])cn1C', '[16*]c1ccncc1', ['16', '16']]] |
NC(=O)CC1CCN(C(=O)Cc2cccc(F)c2)CC1 | {
"ESOL (logS)": -5.2614134,
"LogP": 1.4821999999999995,
"Molecular Weight": 278.32700000000006,
"QED": 0.9064333462386743
} | C15H19FN2O2 | ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cn1nc(C(=O)N2CC3C4CCC(O4)C3C2)c2c1CCCC2 | {
"ESOL (logS)": -3.1600470000000005,
"LogP": 1.5482999999999996,
"Molecular Weight": 301.3900000000001,
"QED": 0.7904897145993356
} | C17H23N3O2 | ['[14*]c1nn(C)c2c1CCCC2', '[1*]C([6*])=O', '[5*]N1CC2C3CCC(O3)C2C1'] | [['[1*]C([6*])=O', '[5*]N1CC2C3CCC(O3)C2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2c1CCCC2', ['6', '14']]] |
Cn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n[nH]c1=O | {
"ESOL (logS)": -5.75582,
"LogP": 2.146,
"Molecular Weight": 333.20000000000005,
"QED": 0.8404593942395662
} | C11H10Cl2N4O2S | ['[14*]c1n[nH]c(=O)n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c(=O)n1C', ['11', '14']]] |
COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 | {
"ESOL (logS)": -5.5220892,
"LogP": 1.4643999999999997,
"Molecular Weight": 375.40600000000006,
"QED": 0.696262109489128
} | C17H17N3O5S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCc1onc(C)c1NC(=O)NCc1cc(C#N)ccc1F | {
"ESOL (logS)": -6.0913928,
"LogP": 2.8779000000000012,
"Molecular Weight": 302.30899999999997,
"QED": 0.9081266213245752
} | C15H15FN4O2 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(C#N)ccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc(C#N)ccc1F', ['8', '16']]] |
CCCCn1nc(-c2ccncc2)cc(C#N)c1=O | {
"ESOL (logS)": -5.292177,
"LogP": 1.97708,
"Molecular Weight": 254.293,
"QED": 0.8359061879354506
} | C14H14N4O | ['[8*]CCCC', '[9*]n1nc([14*])cc(C#N)c1=O', '[16*]c1ccncc1'] | [['[8*]CCCC', '[9*]n1nc([14*])cc(C#N)c1=O', ['8', '9']], ['[9*]n1nc([14*])cc(C#N)c1=O', '[16*]c1ccncc1', ['14', '16']]] |
O=[N+]([O-])c1ccc(-n2nnnc2OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 | {
"ESOL (logS)": -7.9335786,
"LogP": 1.9658999999999998,
"Molecular Weight": 387.2680000000001,
"QED": 0.4287255492324853
} | C14H9N7O7 | ['[16*]c1ccc([N+](=O)[O-])cc1', '[9*]n1nnnc1[14*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1nnnc1[14*]', ['3', '14']], ['[4*]C[8*]', '[16*]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['9', '16']]] |
Cc1cc(C)cc(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)c1 | {
"ESOL (logS)": -5.6181744,
"LogP": 1.75164,
"Molecular Weight": 340.42600000000004,
"QED": 0.8839567795650191
} | C14H16N2O4S2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(S(N)(=O)=O)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(S(N)(=O)=O)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']]] |
Cc1cccc(-c2noc(Cn3cnnc3S(C)=O)n2)c1 | {
"ESOL (logS)": -5.114749999999999,
"LogP": 1.4222199999999998,
"Molecular Weight": 303.34700000000004,
"QED": 0.7242314440501971
} | C13H13N5O2S | ['[16*]c1cccc(C)c1', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[9*]n1cnnc1S(C)=O'] | [['[8*]C[8*]', '[9*]n1cnnc1S(C)=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(C)c1', ['14', '16']]] |
C[C@@H](Cc1cccs1)N(C)C(=O)NCc1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -9.342479,
"LogP": 3.847000000000002,
"Molecular Weight": 359.4950000000002,
"QED": 0.8169149615230976
} | C19H25N3O2S | ['[4*][C@@H](C)C[8*]', '[14*]c1cccs1', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[4*][C@@H](C)C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C)C[8*]', '[14*]c1cccs1', ['... |
CC1Cc2ccccc2N1C(=O)COC(=O)c1ccco1 | {
"ESOL (logS)": -5.085799799999999,
"LogP": 2.414200000000001,
"Molecular Weight": 285.2989999999999,
"QED": 0.8125340184787422
} | C16H15NO4 | ['[5*]N1c2ccccc2CC1C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Cc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1C | {
"ESOL (logS)": -6.972053400000001,
"LogP": 3.817940000000001,
"Molecular Weight": 359.4760000000001,
"QED": 0.7414652801461734
} | C17H17N3O2S2 | ['[16*]c1ccc(C)c(C)c1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
CCCN(Cc1ccccc1N)c1ccnc(C)n1 | {
"ESOL (logS)": -6.553195200000001,
"LogP": 2.7838200000000013,
"Molecular Weight": 256.35299999999995,
"QED": 0.8357295623771954
} | C15H20N4 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1N', '[14*]c1ccnc(C)n1'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccnc(C)n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1N', ['8', '16']]] |
COc1ccc(OCC(C)NS(=O)(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -8.220497600000002,
"LogP": 2.4410000000000007,
"Molecular Weight": 321.398,
"QED": 0.8505401860724684
} | C16H19NO4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
c1ccc(C2CC3c4[nH]c5ccccc5c4CCN3C2)cc1 | {
"ESOL (logS)": -4.916440800000002,
"LogP": 4.254600000000003,
"Molecular Weight": 288.394,
"QED": 0.7088200121388117
} | C20H20N2 | ['[16*]c1ccccc1', '[15*]C1CC2c3[nH]c4ccccc4c3CCN2C1'] | [['[15*]C1CC2c3[nH]c4ccccc4c3CCN2C1', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccc(CNC(=O)COc2cccc(N)c2)cc1 | {
"ESOL (logS)": -6.317683000000001,
"LogP": 2.2724200000000003,
"Molecular Weight": 270.332,
"QED": 0.8191539890035989
} | C16H18N2O2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(N)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(N)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1cccc(C(=O)NCCC(=O)NCc2ccccc2)c1 | {
"ESOL (logS)": -7.3852256,
"LogP": 2.4313200000000004,
"Molecular Weight": 296.37,
"QED": 0.8598898829513144
} | C18H20N2O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccccc1-c1noc2ncnc(NCCN3CCOCC3)c12 | {
"ESOL (logS)": -6.588785400000002,
"LogP": 2.33732,
"Molecular Weight": 339.3990000000002,
"QED": 0.7643235446643523
} | C18H21N5O2 | ['[16*]c1ccccc1C', '[14*]c1ncnc2onc([14*])c12', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2onc([14*])c12', ['5', '14']], ['[14*]c1ncnc2onc([14*])c12', '[16*]c1ccccc1C', ['14', '16']]] |
COc1ccc(-c2c[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1Cl | {
"ESOL (logS)": -8.999753800000002,
"LogP": 4.431500000000004,
"Molecular Weight": 374.82400000000007,
"QED": 0.6909181321692945
} | C19H19ClN2O4 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[14*]c1n[nH]cc1[16*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', '16']],... |
O=C(NCCc1ccccc1Cl)NCC1CN2CCCC2CO1 | {
"ESOL (logS)": -6.592963200000002,
"LogP": 2.0449,
"Molecular Weight": 337.85100000000017,
"QED": 0.8642700901805732
} | C17H24ClN3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCC2CO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CN2CCCC2CO1', ['8', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC1CCCCC1NC(=O)NCC1CN2CCCCC2CO1 | {
"ESOL (logS)": -4.9827028,
"LogP": 2.1175999999999995,
"Molecular Weight": 309.45400000000006,
"QED": 0.8394458682500768
} | C17H31N3O2 | ['[15*]C1CCCCC1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCCC2CO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', ['8', '13']]] |
O=C1CCC(C(=O)NCc2cc(-c3ccco3)on2)N1 | {
"ESOL (logS)": -4.5671588,
"LogP": 0.8293999999999997,
"Molecular Weight": 275.26399999999995,
"QED": 0.8609089644399319
} | C13H13N3O4 | ['[13*]C1CCC(=O)N1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1ccco1', ['14', '14']]] |
N#CC(c1ccncc1)N1CCN(C(=O)CC(O)(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -8.4919324,
"LogP": 3.1166800000000014,
"Molecular Weight": 426.5200000000001,
"QED": 0.6551224971582065
} | C26H26N4O2 | ['[4*]C([8*])C#N', '[16*]c1ccncc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC([8*])([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])([8*])O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C#N', '[16*]c1ccncc1', ['8', '16']], ['[1*]C(=O)CC([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)CC([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
Cn1cnc(CNC(=O)C(NC(=O)c2ccccc2)c2ccccc2)n1 | {
"ESOL (logS)": -6.9938807999999995,
"LogP": 1.6025999999999998,
"Molecular Weight": 349.39400000000006,
"QED": 0.7074170727842484
} | C19H19N5O2 | ['[14*]c1ncn(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1cccc... |
Cc1nnc(CNC(C)Cc2ccsc2)n1C | {
"ESOL (logS)": -5.8969668,
"LogP": 1.90582,
"Molecular Weight": 250.371,
"QED": 0.8811540664196414
} | C12H18N4S | ['[14*]c1nnc(C)n1C', '[4*]C[8*]', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc(C)n1C', ['8', '14']], ['[4*]C(C)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
O=C1NC2CN(Cc3ccccc3)CCC2C(=O)N1O | {
"ESOL (logS)": -3.1463126,
"LogP": 0.8181,
"Molecular Weight": 275.308,
"QED": 0.7837304035131532
} | C14H17N3O3 | ['[5*]N1CCC2C(=O)N(O)C(=O)NC2C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCC2C(=O)N(O)C(=O)NC2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NC5CCNC5)cc4)cc3n2)cc1Cl | {
"ESOL (logS)": -9.500454800000004,
"LogP": 4.430600000000003,
"Molecular Weight": 476.96400000000017,
"QED": 0.4302484676650088
} | C26H25ClN4O3 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[14*]c1cn2ccc([16*])cc2n1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCNC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCNC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cn2ccc([16*])cc2n1', '[16*]c1cc([16*])c(Cl)cc1[16*... |
CC(C)Oc1cccc(-c2ccc(C(N)=O)c(N)n2)c1 | {
"ESOL (logS)": -5.482830999999999,
"LogP": 2.2169,
"Molecular Weight": 271.31999999999994,
"QED": 0.891481644552018
} | C15H17N3O2 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[14*]c1ccc([16*])c(N)n1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[14*]c1ccc([16*])c(N)n1', ['6', '16']], ['[14*]c1ccc([16*])c(N)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1nc2n(c(=O)c1C)C(CC(=O)NC(C)C)CS2 | {
"ESOL (logS)": -4.304195399999999,
"LogP": 1.4216399999999996,
"Molecular Weight": 281.381,
"QED": 0.8511569242389444
} | C13H19N3O2S | ['[1*]C(=O)CC1CSc2nc(C)c(C)c(=O)n21', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)CC1CSc2nc(C)c(C)c(=O)n21', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']]] |
COC(=O)c1cnc2nc(C)ccc2c1Nc1ccccc1 | {
"ESOL (logS)": -5.667725800000001,
"LogP": 3.468420000000002,
"Molecular Weight": 293.326,
"QED": 0.7490602955890897
} | C17H15N3O2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cnc2nc(C)ccc2c1[16*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[16*]c1cnc2nc(C)ccc2c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2nc(C)ccc2c1[16*]', ['6', '16']]] |
COc1ccc(-c2n[nH]cc2C(=O)NCCc2csc(C)n2)cc1 | {
"ESOL (logS)": -7.7193424,
"LogP": 2.8227200000000012,
"Molecular Weight": 342.42400000000004,
"QED": 0.7217748614339498
} | C17H18N4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1n[nH]cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCn1ncc(-c2ccncc2)c1-c1ccc(OCc2ccc3ccccc3n2)cc1 | {
"ESOL (logS)": -10.098527800000003,
"LogP": 5.759200000000005,
"Molecular Weight": 406.48900000000003,
"QED": 0.359745907165448
} | C26H22N4O | ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', '[16*]c1ccncc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc2ccccc2n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccc2ccccc2n1', ['8', '14']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1ccncc1', ['16', '16']]... |
N=C(N)c1cccc(-n2nncc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 | {
"ESOL (logS)": -7.749727499999999,
"LogP": 2.1180699999999995,
"Molecular Weight": 461.5070000000002,
"QED": 0.2530224183296774
} | C22H19N7O3S | ['[16*]c1cccc(C(=N)N)c1', '[9*]n1nncc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1S(N)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nncc1[14*]', ['6', '14']], ['[9*]n1nncc1[14*]', '[16*]c1cccc(C(=N)N)c1', ['9', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1S(N)(=O)=O', ['16', '16']]] |
c1cncc(CC2NCCc3cc4ccccc4cc32)c1 | {
"ESOL (logS)": -5.131584400000001,
"LogP": 3.6643000000000026,
"Molecular Weight": 274.367,
"QED": 0.771059755914266
} | C19H18N2 | ['[16*]c1cccnc1', '[8*]CC1NCCc2cc3ccccc3cc21'] | [['[8*]CC1NCCc2cc3ccccc3cc21', '[16*]c1cccnc1', ['8', '16']]] |
CCOc1c(F)cccc1C(=O)NCc1cc(C#N)ccc1F | {
"ESOL (logS)": -7.2311668000000004,
"LogP": 3.165180000000001,
"Molecular Weight": 316.30699999999996,
"QED": 0.9213872106700233
} | C17H14F2N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc(F)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(C#N)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc(C#N)ccc1F', ['8', '16']]] |
CCCCCCCCCCCCCCCC[N+](C)(C)C1CCCCC1O | {
"ESOL (logS)": -18.147742000000004,
"LogP": 6.847600000000008,
"Molecular Weight": 368.67000000000013,
"QED": 0.2332407651200024
} | C24H50NO+ | ['[4*]CCCCCCCCCCCCCCCC', '[5*][N+]([5*])(C)C', '[15*]C1CCCCC1O'] | [['[4*]CCCCCCCCCCCCCCCC', '[5*][N+]([5*])(C)C', ['4', '5']], ['[5*][N+]([5*])(C)C', '[15*]C1CCCCC1O', ['5', '15']]] |
COc1ccccc1C(CNC(=O)c1ccc(F)cc1Cl)OC | {
"ESOL (logS)": -8.381499600000001,
"LogP": 3.6052000000000017,
"Molecular Weight": 337.7780000000001,
"QED": 0.8756750805816553
} | C17H17ClFNO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', ['6', '16']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)n(C)n2)c1 | {
"ESOL (logS)": -6.514015400000002,
"LogP": 3.2331200000000013,
"Molecular Weight": 334.3790000000001,
"QED": 0.7689212281010882
} | C19H18N4O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C(Nc1ccccc1)C1CCCN(C(=O)c2ccoc2)C1 | {
"ESOL (logS)": -5.3911354000000005,
"LogP": 2.770500000000001,
"Molecular Weight": 298.342,
"QED": 0.9474160588462426
} | C17H18N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 | {
"ESOL (logS)": -4.976791,
"LogP": 1.8263000000000003,
"Molecular Weight": 316.8100000000001,
"QED": 0.8545060023107914
} | C13H17ClN2O3S | ['[5*]N(C)C', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['6', '16']]] |
Nc1ccccc1CCC(=O)Nc1c(F)cccc1F | {
"ESOL (logS)": -6.213502200000001,
"LogP": 3.1183000000000014,
"Molecular Weight": 276.286,
"QED": 0.8429233950976326
} | C15H14F2N2O | ['[16*]c1ccccc1N', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1N', ['8', '16']]] |
Cc1cccnc1Nc1cc(C2CCCN(S(C)(=O)=O)C2)ccn1 | {
"ESOL (logS)": -6.232627800000001,
"LogP": 2.6676200000000003,
"Molecular Weight": 346.45600000000013,
"QED": 0.9210445697482672
} | C17H22N4O2S | ['[14*]c1ncccc1C', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O'] | [['[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N1CCCC([15*])C1', '[14*]c1cc([16*])ccn1', ['15', '16']]] |
COc1ccc(CCc2noc3cc(OCC(=O)O)cc(O)c23)cc1O | {
"ESOL (logS)": -8.1604768,
"LogP": 2.4962000000000004,
"Molecular Weight": 359.33400000000006,
"QED": 0.5880020779316268
} | C18H17NO7 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[8*]CC[8*]', '[14*]c1noc2cc([16*])cc(O)c12', '[3*]O[3*]', '[4*]CC(=O)O'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1noc2cc([16*])cc(O)c12', ['3', '16']], ['[8*]CC[8*]', '[14*]c1noc2cc([16*])cc(O)c12', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
COc1cc(N2CCNCC2)c(OC)cc1Br | {
"ESOL (logS)": -4.779157799999999,
"LogP": 1.8759,
"Molecular Weight": 301.18399999999997,
"QED": 0.9240538362610169
} | C12H17BrN2O2 | ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', '[5*]N1CCNCC1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[5*]N1CCNCC1', '[16*]c1cc([16*])c(Br)cc1[16*]', ['5', '16']]] |
CC(C)c1cc(C2CCCN2S(=O)(=O)c2c[nH]cn2)no1 | {
"ESOL (logS)": -5.6178968000000005,
"LogP": 2.0469,
"Molecular Weight": 310.379,
"QED": 0.932676908626431
} | C13H18N4O3S | ['[8*]C(C)C', '[14*]c1cc([14*])on1', '[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1c[nH]cn1'] | [['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1c[nH]cn1', ['5', '12']], ['[8*]C(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cc([14*])on1', ['13', '14']]] |
Cc1c(NS(C)(=O)=O)c(=O)n(-c2ccccc2)n1C | {
"ESOL (logS)": -3.947519,
"LogP": 0.8559199999999996,
"Molecular Weight": 281.33700000000005,
"QED": 0.9063947996112762
} | C12H15N3O3S | ['[9*]n1c(=O)c([16*])c(C)n1C', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)C(O)C(C(=O)NOCCO)C3c2ccccc2)cc1 | {
"ESOL (logS)": -10.236478000000002,
"LogP": 2.0024999999999995,
"Molecular Weight": 537.5650000000003,
"QED": 0.23871770487680793
} | C29H31NO9 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[15*]C1C([15*])C2([15*])Oc3cc([16*])cc([16*])c3C2(O)C1O', '[3*]OC', '[3*]OC', '[3*]ONC([6*])=O', '[4*]CCO', '[16*]c1ccccc1'] | [['[3*]ONC([6*])=O', '[4*]CCO', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[15*]C1C([15*])C2([15*])Oc3cc([16*])cc([16*])c3C2(O)C1O', ['3', '16']], ['[3*]OC', '[15*]C1C([15*])C2([15*])Oc3cc([16*])cc([16*])c3C2(O)C1O', ['3', '16']], ['[3*]ONC([6*])=O', '[15*]C1C([15*])C2([15*])Oc3cc([16*])c... |
CC(CC#N)NC(=O)c1ncc(Br)cc1Br | {
"ESOL (logS)": -5.609767400000001,
"LogP": 2.638580000000001,
"Molecular Weight": 347.01,
"QED": 0.914394432344996
} | C10H9Br2N3O | ['[4*]C(C)CC#N', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc(Br)cc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc(Br)cc1Br', ['6', '14']]] |
CN1CC(C(=O)NC(c2ccc3c(c2)OCCO3)C2CC2)CC1=O | {
"ESOL (logS)": -5.4655228000000005,
"LogP": 1.5033999999999994,
"Molecular Weight": 330.3840000000001,
"QED": 0.9084450080863994
} | C18H22N2O4 | ['[15*]C1CC(=O)N(C)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc2c(c1)OCCO2', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
CCCCOc1ccccc1C(=O)n1c(C)c(CC(=O)O)c2cc(OC)ccc21 | {
"ESOL (logS)": -10.621097600000002,
"LogP": 4.4528200000000036,
"Molecular Weight": 395.4550000000001,
"QED": 0.5702011088005243
} | C23H25NO5 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', '[8*]CC(=O)O', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', ['3', '16']], ['[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CC(=O)O', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', ['8', '16']]] |
Cc1ccc(C)c(SCC(=O)Nc2cc(N)ccc2C)c1 | {
"ESOL (logS)": -6.805309200000002,
"LogP": 3.9248600000000016,
"Molecular Weight": 300.427,
"QED": 0.6643276772231824
} | C17H20N2OS | ['[16*]c1cc(C)ccc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(N)ccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cc(N)ccc1C', ['5', '16']], ['[11*]S[11*]', '[16*]c1cc(C)ccc1C', ['11', '16']]] |
N[C@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCN(C(=O)c1ccccc1)C3)Cc1ccccc1 | {
"ESOL (logS)": -10.762335400000005,
"LogP": 4.933700000000004,
"Molecular Weight": 520.6620000000004,
"QED": 0.31576662443034337
} | C30H28N6OS | ['[4*]C[C@@H](N)C[8*]', '[5*]N[5*]', '[5*]N1CCc2c(sc3nc([14*])nc([14*])c23)C1', '[16*]c1ccncc1', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c(sc3nc([14*])nc([14*])c23)C1', ['1', '5']], ['[4*]C[C@@H](N)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2c(sc3nc([14*])nc([14*])c23)C1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[C@@H](N)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCc2c(sc3nc(... |
COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O | {
"ESOL (logS)": -6.3711846000000065,
"LogP": -2.2886999999999937,
"Molecular Weight": 684.6880000000006,
"QED": 0.1220759082000807
} | C32H44O16 | ['[3*]OC', '[1*]C([6*])=O', '[3*]OC1=C[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@]4([15*])OC[C@@]35[C@@H](C[C@H]2[C@H](C)C1=O)OC(=O)[C@H]([15*])[C@@H]45', '[3*]O[3*]', '[1*]C(=O)CC(C)C', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]OC1=C[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@]4([15*])OC[C@@]35[C@@H](C[C@H]2[C@H](C)C1=O)OC(=O)[C@H]([15*])[C@@H]45', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[3*]OC1=C[C@]2(C)[C@H]3[C@@H](O... |
CC(C)COc1ccc2cc(-c3noc([C@@H]4[C@@H](O)CCN4C(=N)N)n3)ccc2c1 | {
"ESOL (logS)": -7.2411057,
"LogP": 2.92577,
"Molecular Weight": 395.46300000000014,
"QED": 0.44839655564406916
} | C21H25N5O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[16*]c1ccc2cc([16*])ccc2c1', '[14*]c1noc([14*])n1', '[13*][C@@H]1[C@@H](O)CCN1C(=N)N'] | [['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2cc([16*])ccc2c1', ['3', '16']], ['[13*][C@@H]1[C@@H](O)CCN1C(=N)N', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc2cc([16*])ccc2c1', ['14', '16']]] |
Cc1ccc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)c(C)c1 | {
"ESOL (logS)": -5.1917326,
"LogP": 2.833680000000001,
"Molecular Weight": 302.341,
"QED": 0.8983080888734171
} | C17H14N6 | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[14*]c1nc(N)c(C#N)c([16*])c1C#N', '[8*]CC#N'] | [['[5*]N[5*]', '[14*]c1nc(N)c(C#N)c([16*])c1C#N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[8*]CC#N', '[14*]c1nc(N)c(C#N)c([16*])c1C#N', ['8', '16']]] |
CCOc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)nc2S)cc1 | {
"ESOL (logS)": -8.7016284,
"LogP": 4.243900000000003,
"Molecular Weight": 356.447,
"QED": 0.671053851215583
} | C19H20N2O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])nc1S', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[9*]n1cc([14*])nc1S', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1cc([14*])nc1S', '[16*]c1ccc([16*])c([16*])c1', [... |
CCOCn1c(C)c(CNc2ccccn2)c(=O)[nH]c1=O | {
"ESOL (logS)": -6.085058199999999,
"LogP": 0.8461199999999998,
"Molecular Weight": 290.32300000000004,
"QED": 0.8228867444681395
} | C14H18N4O3 | ['[4*]CC', '[3*]OC[8*]', '[9*]n1c(C)c([16*])c(=O)[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[3*]OC[8*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[3*]OC[8*]', '[9*]n1c(C)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[9*]n1c(C)c([16*])c(=O)[nH]c1=O', ['8', '16']]] |
CC(=O)NC(C)(C)c1noc(-c2ccc3ccccc3n2)n1 | {
"ESOL (logS)": -5.174526,
"LogP": 2.6560000000000006,
"Molecular Weight": 296.33000000000004,
"QED": 0.8032658798093754
} | C16H16N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', '[14*]c1ccc2ccccc2n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccc2ccccc2n1', ['14', '14']]] |
CCCCC/C=C\C=C1\C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O | {
"ESOL (logS)": -12.897462200000003,
"LogP": 5.005600000000005,
"Molecular Weight": 316.4410000000001,
"QED": 0.3311770147661347
} | C20H28O3 | ['[7*]=CCCCCC', '[7*]=CC=[7*]', '[7*]=C1C(=O)C=C[C@@H]1[15*]', '[7*]=CC[8*]', '[7*]=CCCCC(=O)O'] | [['[7*]=CCCCCC', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C1C(=O)C=C[C@@H]1[15*]', ['7', '7']], ['[7*]=CC[8*]', '[7*]=CCCCC(=O)O', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C1C(=O)C=C[C@@H]1[15*]', ['8', '15']]] |
CC(C)Cc1ccc(-c2cc(C(=O)N3CCN(C)CC3)ccn2)cc1 | {
"ESOL (logS)": -6.7951564000000015,
"LogP": 3.3347000000000024,
"Molecular Weight": 337.46700000000004,
"QED": 0.8584837492260784
} | C21H27N3O | ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc([16*])ccn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1cc(-c2nc(CC(=O)NC3CCCC3)no2)cc(OC)c1C | {
"ESOL (logS)": -7.637491400000001,
"LogP": 2.663520000000001,
"Molecular Weight": 345.3990000000001,
"QED": 0.8660432946963843
} | C18H23N3O4 | ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', '[14*]c1noc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCC1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cc([16*])c(C)c([16*])c1'... |
CCCCCCCCCCCCn1cncn1 | {
"ESOL (logS)": -11.899194200000002,
"LogP": 4.1990000000000025,
"Molecular Weight": 237.391,
"QED": 0.53999181833739
} | C14H27N3 | ['[8*]CCCCCCCCCCCC', '[9*]n1cncn1'] | [['[8*]CCCCCCCCCCCC', '[9*]n1cncn1', ['8', '9']]] |
Cc1csc(CNC(=O)c2ccc3cc[nH]c3c2)n1 | {
"ESOL (logS)": -5.215915600000001,
"LogP": 2.862820000000001,
"Molecular Weight": 271.345,
"QED": 0.7692521089352714
} | C14H13N3OS | ['[14*]c1nc(C)cs1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']]] |
COc1ccc(NC(=O)c2cc(-c3ccc(/C=C4\C(=O)N(c5cccc(C(=O)O)c5)N=C4C)o3)ccc2Cl)cc1OC | {
"ESOL (logS)": -12.814694000000005,
"LogP": 6.373800000000005,
"Molecular Weight": 586.0000000000002,
"QED": 0.2295688251171251
} | C31H24ClN3O7 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[7*]=Cc1ccc([14*])o1', '[7*]=C1C(=O)N([10*])N=C1C', '[16*]c1cccc([16*])c1', '[6*]C(=O)O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6',... |
CCN(CC)C(=O)Cn1c(=O)c2c(OC)ccnc2n(C)c1=O | {
"ESOL (logS)": -5.0466498,
"LogP": -0.02780000000000027,
"Molecular Weight": 320.34900000000005,
"QED": 0.7721506577092248
} | C15H20N4O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2c([16*])ccnc2n(C)c1=O', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[9*]n1c(=O)c2c([16*])ccnc2n(C)c1=O', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2c([16*])ccnc2n(C)c1=O', ['8', '9']]] |
CC(C)c1ccc(C#N)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1 | {
"ESOL (logS)": -5.012959800000003,
"LogP": 3.1337800000000025,
"Molecular Weight": 330.4320000000001,
"QED": 0.8330115456683074
} | C18H26N4O2 | ['[8*]C(C)C', '[14*]c1ccc(C#N)c([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc(C#N)c([14*])n1', ['5', '14']], ['[8*]C(C)C', '[14*]c1ccc(C#N)c([14*])n1', ['8', '14']]] |
O=C(c1ccoc1)N1CCC2(CC(=O)N(c3ccccn3)C2)C1 | {
"ESOL (logS)": -4.2109082,
"LogP": 1.9438,
"Molecular Weight": 311.34100000000007,
"QED": 0.8499215872487725
} | C17H17N3O3 | ['[1*]C([6*])=O', '[16*]c1ccoc1', '[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC(=O)N([10*])C2)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[14*]c1ccccn1', ['10', '14']]] |
O=C(CCOc1cccc2c1CCCC2)N1CCC(O)CC1 | {
"ESOL (logS)": -5.8771804,
"LogP": 2.3176000000000005,
"Molecular Weight": 303.402,
"QED": 0.9284484487115963
} | C18H25NO3 | ['[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1cccc2c1CCCC2', '[5*]N1CCC(O)CC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCC(O)CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c1CCCC2', ['3', '16']]] |
Cc1cc(F)cc2c1N(C(=O)c1cccc(F)c1F)CCC2 | {
"ESOL (logS)": -4.930205400000002,
"LogP": 4.005320000000002,
"Molecular Weight": 305.29900000000015,
"QED": 0.7794462986658699
} | C17H14F3NO | ['[5*]N1CCCc2cc(F)cc(C)c21', '[1*]C([6*])=O', '[16*]c1cccc(F)c1F'] | [['[1*]C([6*])=O', '[5*]N1CCCc2cc(F)cc(C)c21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1F', ['6', '16']]] |
CC1CCC(N(C)C(=O)c2n[nH]c(=O)c3ccccc23)CC1 | {
"ESOL (logS)": -4.533612800000001,
"LogP": 2.5738000000000003,
"Molecular Weight": 299.37400000000014,
"QED": 0.9265242555376636
} | C17H21N3O2 | ['[15*]C1CCC(C)CC1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', ['6', '14']]] |
O=c1nc(N2CCC3(CCN(Cc4ccc[nH]4)C3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 | {
"ESOL (logS)": -8.106351200000004,
"LogP": 4.404100000000003,
"Molecular Weight": 493.51100000000025,
"QED": 0.42757961476812695
} | C22H22F3N5O3S | ['[14*]c1nc(=O)c2cc([16*])cc([N+](=O)[O-])c2s1', '[5*]N1CCC2(CC1)CCN([5*])C2', '[4*]C[8*]', '[14*]c1ccc[nH]1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)CCN([5*])C2', ['4', '5']], ['[5*]N1CCC2(CC1)CCN([5*])C2', '[14*]c1nc(=O)c2cc([16*])cc([N+](=O)[O-])c2s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1nc(=O)c2cc([16*])cc([N+](=O)[O-])c2s1', ['8', '16']]] |
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -12.223997800000003,
"LogP": 4.819100000000003,
"Molecular Weight": 648.7040000000002,
"QED": 0.32160202011047523
} | C31H35F3N4O6S | ['[10*]N1C[C@H](C)[C@H]([13*])Oc2ccc([16*])cc2CC1=O', '[8*][C@@H](C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@H]([13*])Oc2ccc([16*])cc2CC1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]... |
COCCn1c(CNC(=O)c2ccncc2)nc2cccnc21 | {
"ESOL (logS)": -6.63204,
"LogP": 1.4026999999999994,
"Molecular Weight": 311.345,
"QED": 0.7439561136667613
} | C16H17N5O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c([14*])nc2cccnc21', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2cccnc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2cccnc21', ['8', '14']]] |
Cc1sc2ncnc(NCCc3ccc(-n4cccn4)cc3)c2c1C | {
"ESOL (logS)": -7.858187800000002,
"LogP": 4.148440000000003,
"Molecular Weight": 349.4630000000001,
"QED": 0.5880002900556859
} | C19H19N5S | ['[14*]c1ncnc2sc(C)c(C)c12', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2sc(C)c(C)c12', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CN(CC(=O)N1c2ccccc2NC(=O)C1(C)C)c1ccccc1 | {
"ESOL (logS)": -5.619676200000001,
"LogP": 2.886700000000001,
"Molecular Weight": 323.396,
"QED": 0.9447889968517141
} | C19H21N3O2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2NC(=O)C1(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2NC(=O)C1(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']]] |
Cc1sc2nc(-c3cccs3)nc(NCCO)c2c1C | {
"ESOL (logS)": -6.333382800000001,
"LogP": 3.4408400000000023,
"Molecular Weight": 305.42800000000005,
"QED": 0.7750001389277121
} | C14H15N3OS2 | ['[14*]c1nc([14*])c2c(C)c(C)sc2n1', '[14*]c1cccs1', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(C)c(C)sc2n1', ['5', '14']], ['[14*]c1nc([14*])c2c(C)c(C)sc2n1', '[14*]c1cccs1', ['14', '14']]] |
CCCc1cc(C(=O)N2CCN(c3ccccc3OCC)CC2)[nH]n1 | {
"ESOL (logS)": -7.788825600000001,
"LogP": 2.723300000000001,
"Molecular Weight": 342.44300000000015,
"QED": 0.8767428598365179
} | C19H26N4O2 | ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC(C(C)C)OC3 | {
"ESOL (logS)": -6.603357000000003,
"LogP": 2.9891000000000014,
"Molecular Weight": 405.5200000000002,
"QED": 0.7825968094660319
} | C20H27N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[13*]C1Cc2c(c([14*])nc3sc([14*])c(N)c23)CO1', '[5*]N1CCOCC1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCOCC1', '[13*]C1Cc2c(c([14*])nc3sc([14*])c(N)c23)CO1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1Cc2c(c([14*])nc3sc([14*])c(N)c23)CO1', ['6', '14']], ['[8*]C(C)C', '[13*]C1Cc2c(c([14*])nc3sc([14*])c(N)c23)CO1', ['8', '13']]] |
CC(C)Cc1cc(C(=O)NCCc2nc3ccccc3n2C)n(C)n1 | {
"ESOL (logS)": -7.5495606,
"LogP": 2.4778000000000002,
"Molecular Weight": 339.44300000000004,
"QED": 0.7502333723837307
} | C19H25N5O | ['[8*]CC(C)C', '[14*]c1cc([14*])n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2ccccc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]CC(C)C', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2n1C', ['8', '14']]] |
Cc1csc(NC(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N(C)C)cc3)C2)n1 | {
"ESOL (logS)": -6.677585600000001,
"LogP": 1.6934200000000001,
"Molecular Weight": 408.50500000000017,
"QED": 0.8116241656719718
} | C17H20N4O4S2 | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C[C@@H]([15*])CC1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1C[C@@H]([15*])CC1=O', ['6', '15']], ['[10*]N1C[C@@H]([15*])CC1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['10', '16']]] |
CC(=O)Nc1ccc(C(=O)NCCCn2cnc3ccccc32)cc1 | {
"ESOL (logS)": -7.742973,
"LogP": 2.814800000000001,
"Molecular Weight": 336.395,
"QED": 0.6797139038144917
} | C19H20N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cnc2ccccc21'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[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*]CCC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
Cc1ccc(CC(=O)NC2CCN(c3c(F)cccc3F)C2)cn1 | {
"ESOL (logS)": -6.2321358,
"LogP": 2.6058200000000005,
"Molecular Weight": 331.36600000000004,
"QED": 0.9366298337690254
} | C18H19F2N3O | ['[16*]c1ccc(C)nc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])C1', '[16*]c1c(F)cccc1F', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
Cn1c(=O)c2c(ncn2Cc2nc3ccccc3s2)n(C)c1=O | {
"ESOL (logS)": -3.5094588000000004,
"LogP": 1.0917,
"Molecular Weight": 327.3690000000001,
"QED": 0.5522854240814334
} | C15H13N5O2S | ['[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', '[8*]C[8*]', '[14*]c1nc2ccccc2s1'] | [['[8*]C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
O=C(Cc1ccc(-n2cccc2)cc1)NCC1CCC1 | {
"ESOL (logS)": -6.855575000000002,
"LogP": 2.9361000000000015,
"Molecular Weight": 268.36,
"QED": 0.8885204682070041
} | C17H20N2O | ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
[N-]=[N+]=NC[C@H]1OCO[C@H](CN=[N+]=[N-])[C@@H](OCCOCCCl)[C@@H]1OCCOCCCl | {
"ESOL (logS)": -15.644064000000002,
"LogP": 2.6297000000000006,
"Molecular Weight": 457.3150000000003,
"QED": 0.11415809726152219
} | C15H26Cl2N6O6 | ['[8*]CN=[N+]=[N-]', '[13*][C@H]1OCO[C@H]([13*])[C@@H]([15*])[C@@H]1[15*]', '[8*]CN=[N+]=[N-]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCCl', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCCl'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCl', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCl', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1OCO[C@H]([13*])[C@@H]([15*])[C@@H]1[15*]', ['3', '1... |
CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(Cl)sc2Cl)cc1.ClCCl | {
"ESOL (logS)": -17.254194399999996,
"LogP": 9.0192,
"Molecular Weight": 794.5319999999999,
"QED": 0.1423216178264943
} | C32H27Cl4F3N4O4S2 | ['[8*]CCCC', '[9*]n1nc([14*])n([9*])c1=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)sc1Cl', 'ClCCl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)sc1Cl', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc([14*])n([9*])c1=O', ['8', '9']], ['[8*]CCCC', '[9*]n1nc([14*])n([9*])c1=O', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16... |
Oc1cc2c(cc1Cl)CCN(C(=S)NCCc1ccc(Cl)cc1)C2 | {
"ESOL (logS)": -6.790042600000002,
"LogP": 4.174300000000003,
"Molecular Weight": 381.3280000000001,
"QED": 0.7825954078741171
} | C18H18Cl2N2OS | ['[5*]NC(=S)N1CCc2cc(Cl)c(O)cc2C1', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC[8*]', '[5*]NC(=S)N1CCc2cc(Cl)c(O)cc2C1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1ccccc1C(=O)NCCCOCC1CCCO1 | {
"ESOL (logS)": -7.9312844,
"LogP": 2.3105200000000004,
"Molecular Weight": 277.364,
"QED": 0.7780246893506639
} | C16H23NO3 | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CCN(CC)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCCN(CC)CC)ccc1-2.Cl | {
"ESOL (logS)": -18.451869400000007,
"LogP": 6.321400000000009,
"Molecular Weight": 503.12700000000035,
"QED": 0.21424735341556123
} | C29H43ClN2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)C(=O)c1cc([16*])ccc1-2', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', 'Cl'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)C(=O)c1cc([16*])ccc1-2', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)C(=O)c1cc([16*])ccc1-2', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C... |
Cc1ccccc1CC1COCCC1S(=O)(=O)N(C)C | {
"ESOL (logS)": -5.6014365999999995,
"LogP": 1.83402,
"Molecular Weight": 297.42,
"QED": 0.8516517200219132
} | C15H23NO3S | ['[16*]c1ccccc1C', '[8*]C[8*]', '[12*]S(=O)(=O)C1CCOCC1[15*]', '[5*]N(C)C'] | [['[5*]N(C)C', '[12*]S(=O)(=O)C1CCOCC1[15*]', ['5', '12']], ['[8*]C[8*]', '[12*]S(=O)(=O)C1CCOCC1[15*]', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CN(Cc1ccsc1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O | {
"ESOL (logS)": -5.3343992,
"LogP": 1.4099000000000002,
"Molecular Weight": 329.38100000000003,
"QED": 0.7862382568967394
} | C16H15N3O3S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccsc1', '[1*]C(=O)C[8*]', '[9*]n1[nH]c(=O)c2ccccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1[nH]c(=O)c2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CCOc1cccc(CSC(C)CO)n1 | {
"ESOL (logS)": -6.6788488,
"LogP": 2.0943,
"Molecular Weight": 227.32899999999998,
"QED": 0.8078090344529899
} | C11H17NO2S | ['[4*]CC', '[3*]O[3*]', '[14*]c1cccc([14*])n1', '[4*]C[8*]', '[11*]S[11*]', '[4*]C(C)CO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C(C)CO', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']]] |
CC(C)CCC(C)NC(=O)c1ccc(=O)n(Cc2ccccc2)n1 | {
"ESOL (logS)": -8.5130966,
"LogP": 2.8461000000000016,
"Molecular Weight": 327.428,
"QED": 0.8502990985524691
} | C19H25N3O2 | ['[4*]C(C)CCC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCCCC(=O)O)C(=O)C(O)=C3C(C)C)/C(=C/NCCCCC(=O)O)C(=O)C(O)=C2C(C)C | {
"ESOL (logS)": -18.4601988,
"LogP": 6.7680400000000045,
"Molecular Weight": 716.8280000000001,
"QED": 0.07085659542418242
} | C40H48N2O10 | ['[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', '[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', '[4*]CCCCC(=O)O', '[4*]CCCCC(=O)O'] | [['[4*]CCCCC(=O)O', '[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', ['4', '5']], ['[4*]CCCCC(=O)O', '[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', ['4', '5']], ['[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', '[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', ['16', '16']]] |
Cc1ccc(S(=O)(=O)N(CC(N)=O)Cc2ccccc2F)cc1 | {
"ESOL (logS)": -7.2421071999999995,
"LogP": 1.8103199999999997,
"Molecular Weight": 336.388,
"QED": 0.8734366311366059
} | C16H17FN2O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1noc(C)c1S(=O)(=O)N(CC(C)O)C(C)(C)CO | {
"ESOL (logS)": -5.924899999999999,
"LogP": 0.4338399999999996,
"Molecular Weight": 306.38400000000007,
"QED": 0.7898060476873684
} | C12H22N2O5S | ['[12*]S(=O)(=O)c1c(C)noc1C', '[5*]N([5*])[5*]', '[4*]CC(C)O', '[4*]C(C)(C)CO'] | [['[4*]CC(C)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)CO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']]] |
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C1=N[C@@H](C)CO1 | {
"ESOL (logS)": -11.383627600000002,
"LogP": 2.4555000000000007,
"Molecular Weight": 514.6230000000003,
"QED": 0.4939762677687075
} | C27H38N4O6 | ['[4*][C@H](C(=O)C1=N[C@@H](C)CO1)C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*][C@H](C(=O)C1=N[C@@H](C)CO1)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)... |
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O | {
"ESOL (logS)": -14.065411800000005,
"LogP": -1.2630999999999941,
"Molecular Weight": 574.7040000000003,
"QED": 0.10585409964960371
} | C27H38N6O6S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC([4*])O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1'] | [['[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](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC... |
CCc1ccccc1CNC(=O)c1c(C)nn(C)c1OC | {
"ESOL (logS)": -6.3962482000000005,
"LogP": 2.22952,
"Molecular Weight": 287.363,
"QED": 0.9171764207538743
} | C16H21N3O2 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c([16*])c(C)nn1C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c([16*])c(C)nn1C', ['6', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
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