smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C[C@@H](C[NH+]1CCCCC1)NC(=O)Cn1ccc(C(F)(F)F)n1 | {
"ESOL (logS)": -5.489478200000001,
"LogP": 0.4754000000000003,
"Molecular Weight": 319.351,
"QED": 0.8291796599694183
} | C14H22F3N4O+ | ['[4*]C[C@@H]([4*])C', '[5*][NH+]1CCCCC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C', '[5*][NH+]1CCCCC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1ccc([14*])n1', ['8', '14']]] |
Cc1cc(C)c(NC(=O)CNC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)c(C)c1 | {
"ESOL (logS)": -8.162873600000001,
"LogP": 3.497160000000002,
"Molecular Weight": 443.4940000000002,
"QED": 0.7426214293996781
} | C24H27F2N3O3 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]... |
Cc1ccc(C(=O)C2CCCN2C(=O)Cc2cccs2)cc1 | {
"ESOL (logS)": -6.733156000000001,
"LogP": 3.472920000000002,
"Molecular Weight": 313.42199999999997,
"QED": 0.8105520781684613
} | C18H19NO2S | ['[16*]c1ccc(C)cc1', '[6*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[6*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(CC1CCCC1)Nc1nnc(SCc2ccc(F)cc2)s1 | {
"ESOL (logS)": -8.890755400000003,
"LogP": 4.488300000000003,
"Molecular Weight": 351.47200000000004,
"QED": 0.6153545242161156
} | C16H18FN3OS2 | ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CC(=O)c1sc(NC(=O)Cc2nonc2N)nc1C | {
"ESOL (logS)": -4.388369,
"LogP": 0.8005199999999999,
"Molecular Weight": 281.297,
"QED": 0.7939531857704014
} | C10H11N5O3S | ['[6*]C(C)=O', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1nonc1N'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[6*]C(C)=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1nonc1N', ['8', '14']]] |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)c(F)c2)CC1 | {
"ESOL (logS)": -6.890494400000001,
"LogP": 3.061540000000001,
"Molecular Weight": 401.8910000000001,
"QED": 0.789361523148513
} | C17H21ClFN3O3S | ['[12*]S(=O)(=O)c1c(C)nn(C)c1C', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc(Cl)c(F)c1'] | [['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(F)c1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1c(C)nn(C)c1C', ['5', '12']]] |
COc1cc(/C=N/NC(=O)C(OC(C)C)c2ccc(N3CCOCC3)cc2)cc(OC)c1Br | {
"ESOL (logS)": -11.667787800000005,
"LogP": 3.9193000000000033,
"Molecular Weight": 520.4240000000003,
"QED": 0.39901147027658346
} | C24H30BrN3O5 | ['[3*]OC', '[4*]C([8*])C(=O)N/N=C/c1cc([16*])c(Br)c([16*])c1', '[3*]O[3*]', '[4*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1', '[3*]OC'] | [['[3*]O[3*]', '[4*]C([8*])C(=O)N/N=C/c1cc([16*])c(Br)c([16*])c1', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[4*]C([8*])C(=O)N/N=C/c1cc([16*])c(Br)c([16*])c1', ['3', '16']], ['[3*]OC', '[4*]C([8*])C(=O)N/N=C/c1cc([16*])c(Br)c([16*])c1', ['3', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5',... |
CCc1cc([C@H]2CCCN2C(=O)c2ccc(F)cc2)on1 | {
"ESOL (logS)": -5.762238400000001,
"LogP": 3.3534000000000024,
"Molecular Weight": 288.322,
"QED": 0.8697418910626875
} | C16H17FN2O2 | ['[8*]CC', '[14*]c1cc([14*])on1', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CC', '[14*]c1cc([14*])on1', ['8', '14']], ['[5*]N1CCC[C@@H]1[13*]', '[14*]c1cc([14*])on1', ['13', '14']]] |
N#Cc1ccccc1OCC(=O)Nc1cccc(N2CCCC2=O)c1 | {
"ESOL (logS)": -6.991876000000002,
"LogP": 2.702580000000001,
"Molecular Weight": 335.36300000000017,
"QED": 0.9105571280663374
} | C19H17N3O3 | ['[16*]c1ccccc1C#N', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O'] | [['[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*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
[N-]=[N+]=N[C@H]1C[C@H](CO)S[C@@H]1n1cnc2c(N)ncnc21 | {
"ESOL (logS)": -3.8952275999999997,
"LogP": 1.0837999999999999,
"Molecular Weight": 292.32800000000003,
"QED": 0.49274911564312657
} | C10H12N8OS | ['[13*][C@H]1C[C@H](N=[N+]=[N-])[C@@H]([13*])S1', '[8*]CO', '[9*]n1cnc2c(N)ncnc21'] | [['[8*]CO', '[13*][C@H]1C[C@H](N=[N+]=[N-])[C@@H]([13*])S1', ['8', '13']], ['[9*]n1cnc2c(N)ncnc21', '[13*][C@H]1C[C@H](N=[N+]=[N-])[C@@H]([13*])S1', ['9', '13']]] |
O=S(=O)(NCc1cccc(Cl)c1)c1cccc(F)c1 | {
"ESOL (logS)": -6.323762800000001,
"LogP": 2.957600000000001,
"Molecular Weight": 299.754,
"QED": 0.9432413900653667
} | C13H11ClFNO2S | ['[12*]S(=O)(=O)c1cccc(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Nc1ccccc1-c1csc(-c2cncnc2)n1 | {
"ESOL (logS)": -4.2958306,
"LogP": 2.8493000000000013,
"Molecular Weight": 254.318,
"QED": 0.7140864391283449
} | C13H10N4S | ['[16*]c1ccccc1N', '[14*]c1csc([14*])n1', '[16*]c1cncnc1'] | [['[14*]c1csc([14*])n1', '[16*]c1ccccc1N', ['14', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cncnc1', ['14', '16']]] |
Cc1nnnn1-c1cc(NC(=O)Cc2ccc[nH]2)ccc1F | {
"ESOL (logS)": -5.219887,
"LogP": 1.6191200000000001,
"Molecular Weight": 300.297,
"QED": 0.7660188304069078
} | C14H13FN6O | ['[9*]n1nnnc1C', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[9*]n1nnnc1C', '[16*]c1ccc(F)c([16*])c1', ['9', '16']]] |
CCCCNC(=O)c1c(NC(=O)c2cccc(F)c2)nc2ccc(C)cn12 | {
"ESOL (logS)": -8.413487,
"LogP": 3.564020000000002,
"Molecular Weight": 368.41200000000003,
"QED": 0.6533725945686828
} | C20H21FN4O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccc(C)cn2c1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cn2c1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2ccc(C)cn2c1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
CC(C)(C)c1ccc([C@H]2CCC(=O)[C@@H]2C/C=C\CCCC(=O)O)cc1 | {
"ESOL (logS)": -10.251609800000004,
"LogP": 5.248000000000005,
"Molecular Weight": 342.47900000000004,
"QED": 0.5438259025988232
} | C22H30O3 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[15*][C@H]1CCC(=O)[C@@H]1[15*]', '[7*]=CC[8*]', '[7*]=CCCCC(=O)O'] | [['[7*]=CC[8*]', '[7*]=CCCCC(=O)O', ['7', '7']], ['[7*]=CC[8*]', '[15*][C@H]1CCC(=O)[C@@H]1[15*]', ['8', '15']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*][C@H]1CCC(=O)[C@@H]1[15*]', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
c1ccc(Nc2n[nH]c3c2CN(c2ncccn2)CC3)cc1 | {
"ESOL (logS)": -4.9893252,
"LogP": 2.5060000000000002,
"Molecular Weight": 292.34600000000006,
"QED": 0.7759560014532852
} | C16H16N6 | ['[16*]c1ccccc1', '[5*]N[5*]', '[5*]N1CCc2[nH]nc([14*])c2C1', '[14*]c1ncccn1'] | [['[5*]N[5*]', '[5*]N1CCc2[nH]nc([14*])c2C1', ['5', '14']], ['[5*]N1CCc2[nH]nc([14*])c2C1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1 | {
"ESOL (logS)": -6.1218568000000015,
"LogP": 3.716700000000003,
"Molecular Weight": 309.409,
"QED": 0.8623859021392629
} | C20H23NO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCC2(CC1)OCc1ccccc12'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)OCc1ccccc12', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C#N)Cn1cccc(OCC(=O)N2CCCCCC2)c1=O | {
"ESOL (logS)": -6.3051212,
"LogP": 1.78938,
"Molecular Weight": 317.38900000000007,
"QED": 0.8294844041530205
} | C17H23N3O3 | ['[8*]CC(C)C#N', '[9*]n1cccc([16*])c1=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1cccc([16*])c1=O', ['3', '16']], ['[8*]CC(C)C#N', '[9*]n1cccc([16*])c1=O', ['8', '9']]] |
COc1ccc(-c2c(C)nc(N)nc2-c2ccc(OC)cc2O)cc1 | {
"ESOL (logS)": -6.520882400000001,
"LogP": 3.4240200000000014,
"Molecular Weight": 337.379,
"QED": 0.7578839664368241
} | C19H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc(N)nc(C)c1[16*]', '[16*]c1ccc([16*])c(O)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[14*]c1nc(N)nc(C)c1[16*]', '[16*]c1ccc([16*])c(O)c1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[14*]c1nc(N)nc(C)c1[16*]', ['16', '16']]] |
Cc1cc(C)n(C2CCCN(C(=O)c3cc(C)on3)C2)n1 | {
"ESOL (logS)": -4.210182,
"LogP": 2.2736600000000005,
"Molecular Weight": 288.351,
"QED": 0.8500754319978827
} | C15H20N4O2 | ['[9*]n1nc(C)cc1C', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[9*]n1nc(C)cc1C', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
O=C(NO)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1 | {
"ESOL (logS)": -7.070937000000003,
"LogP": 3.9132000000000033,
"Molecular Weight": 344.45500000000015,
"QED": 0.6424687030343631
} | C20H28N2O3 | ['[6*]C(=O)NO', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[15*]C1CCCCC1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[6*]C(=O)NO', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(C)c(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)c(C)c1 | {
"ESOL (logS)": -10.071372800000004,
"LogP": 5.107260000000005,
"Molecular Weight": 489.64500000000027,
"QED": 0.40828292357100204
} | C27H31N5O2S | ['[16*]c1c(C)cc(C)cc1C', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']], ['[1*]... |
O=C(CSc1nnc(-c2ccccc2)o1)N1CCCc2ccccc21 | {
"ESOL (logS)": -7.047975200000002,
"LogP": 3.808100000000003,
"Molecular Weight": 351.43100000000015,
"QED": 0.6691147500210733
} | C19H17N3O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1', '[5*]N1CCCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)cc4)cc3)cc2)cc1 | {
"ESOL (logS)": -16.835606200000008,
"LogP": 7.410900000000009,
"Molecular Weight": 577.2160000000002,
"QED": 0.11336102025551698
} | C37H41ClN4+2 | ['[5*]N(C)C', '[8*]C[n+]1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[8*]CCCC[8*]', '[16*]c1ccc([16*])cc1', '[8*]C[n+]1ccc([16*])cc1', '[5*]N([5*])C', '[16*]c1ccc(Cl)cc1'] | [['[5*]N(C)C', '[8*]C[n+]1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[8*]C[n+]1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[8*]C[n+]1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CCCC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CCCC[8*]', '[16*]c1ccc([16*... |
CCN(CC)CCOc1cccc(/C=C(\C#N)c2noc3ccccc23)c1.Cl | {
"ESOL (logS)": -11.068676600000003,
"LogP": 5.034380000000005,
"Molecular Weight": 397.9060000000001,
"QED": 0.49837393345183434
} | C22H24ClN3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[3*]O[3*]', '[7*]=Cc1cccc([16*])c1', '[7*]=C(C#N)c1noc2ccccc12', 'Cl'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[7*]=Cc1cccc([16*])c1', '[7*]=C(C#N)c1noc2ccccc12', ['7', '7']]] |
CCCCOc1c(NCCNc2ccnc3cc(Cl)ccc23)c(=O)c1=O | {
"ESOL (logS)": -10.297681,
"LogP": 3.187100000000001,
"Molecular Weight": 373.84000000000015,
"QED": 0.4426572587935584
} | C19H20ClN3O3 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1c([16*])c(=O)c1=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1c([16*])c(=O)c1=O', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']]] |
CCCCc1nn(CC(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | {
"ESOL (logS)": -10.490665000000003,
"LogP": 3.845100000000002,
"Molecular Weight": 457.4600000000001,
"QED": 0.43386554880800854
} | C22H22F3N7O | ['[8*]CCCC', '[9*]n1nc([14*])n([9*])c1=O', '[8*]CC(F)(F)F', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[8*]CC(F)(F)F', '[9*]n1nc([14*])n([9*])c1=O', ['8', '9']], ['[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[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn[nH]n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cc... |
N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1 | {
"ESOL (logS)": -8.297955400000001,
"LogP": 3.2558000000000016,
"Molecular Weight": 511.0970000000001,
"QED": 0.5396725609606342
} | C15H15I2NO3 | ['[8*]C[C@H](N)CO', '[16*]c1cc(I)c([16*])c(I)c1', '[3*]O[3*]', '[16*]c1ccc(O)cc1'] | [['[3*]O[3*]', '[16*]c1cc(I)c([16*])c(I)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(O)cc1', ['3', '16']], ['[8*]C[C@H](N)CO', '[16*]c1cc(I)c([16*])c(I)c1', ['8', '16']]] |
CCOc1cccc2sc(N3CCN(C(=O)c4ccc5c(c4)CCCC5)CC3)nc12 | {
"ESOL (logS)": -7.941515200000004,
"LogP": 4.5362000000000045,
"Molecular Weight": 421.56600000000026,
"QED": 0.6206442721576567
} | C24H27N3O2S | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2c([16*])cccc2s1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCCC2'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2c([16*])cccc2s1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2c([16*])cccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCCC2', ['6', '16']]] |
Cc1c(C(=O)N(C)Cc2nccn2C(F)F)cnn1C | {
"ESOL (logS)": -5.229509999999999,
"LogP": 1.59232,
"Molecular Weight": 283.28200000000004,
"QED": 0.8559493843240416
} | C12H15F2N5O | ['[16*]c1cnn(C)c1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1C', ['6', '16']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']]] |
COc1cccc(CNC(=O)c2cnc(C)cn2)c1OC | {
"ESOL (logS)": -6.016676400000001,
"LogP": 1.7322199999999999,
"Molecular Weight": 287.3190000000001,
"QED": 0.9063052475777705
} | C15H17N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc(C)cn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1[16*]', ['8', '16']]] |
COc1ccc(CCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1OC | {
"ESOL (logS)": -8.481861000000002,
"LogP": 3.800180000000002,
"Molecular Weight": 344.7980000000001,
"QED": 0.864738558245514
} | C18H17ClN2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc(C#N)c(Cl)c1', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)c(Cl)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Clc1ccc(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1 | {
"ESOL (logS)": -8.133622200000003,
"LogP": 5.366800000000004,
"Molecular Weight": 346.86100000000005,
"QED": 0.6746579898854383
} | C22H19ClN2 | ['[16*]c1ccc(Cl)cc1', '[8*]CC1=N[C@H]([13*])[C@H]([13*])N1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]CC1=N[C@H]([13*])[C@H]([13*])N1', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[8*]CC1=N[C@H]([13*])[C@H]([13*])N1', '[16*]c1ccccc1', ['13', '16']], ['[8*]CC1=N[C@H]([13*])[C@H]([13*])N1', '[16*]c1ccccc1', ['13', '16']]] |
CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OCC | {
"ESOL (logS)": -9.843487000000003,
"LogP": 3.783700000000003,
"Molecular Weight": 327.3800000000001,
"QED": 0.545304367523261
} | C19H21NO4 | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[6*]C(=O)C=[7*]', '[16*]c1ccncc1', '[3*]OC', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccncc1', ['6', '16'... |
CC1CN(C(=O)CCN2C(=O)C(C)(C)c3ccccc32)CC(C)O1 | {
"ESOL (logS)": -5.3827746,
"LogP": 2.3366999999999996,
"Molecular Weight": 330.4280000000001,
"QED": 0.8546045887116487
} | C19H26N2O3 | ['[5*]N1CC(C)OC(C)C1', '[1*]C(=O)CCN1C(=O)C(C)(C)c2ccccc21'] | [['[1*]C(=O)CCN1C(=O)C(C)(C)c2ccccc21', '[5*]N1CC(C)OC(C)C1', ['1', '5']]] |
Cn1nc2n(c1=O)CCN(CCOc1cccc(F)c1)C2 | {
"ESOL (logS)": -4.6041118,
"LogP": 0.6154999999999999,
"Molecular Weight": 292.314,
"QED": 0.8286041808798071
} | C14H17FN4O2 | ['[5*]N1CCn2c(nn(C)c2=O)C1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCn2c(nn(C)c2=O)C1', ['4', '5']]] |
COCCN/C(=N\O)c1ccc(Oc2cc(C)cc(C)c2)nc1 | {
"ESOL (logS)": -7.576712800000001,
"LogP": 2.862540000000001,
"Molecular Weight": 315.37300000000005,
"QED": 0.2817582003119941
} | C17H21N3O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N/C(=N\\O)c1ccc([14*])nc1', '[3*]O[3*]', '[16*]c1cc(C)cc(C)c1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[5*]N/C(=N\\O)c1ccc([14*])nc1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N/C(=N\\O)c1ccc([14*])nc1', ['4', '5']]] |
O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Cc2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -9.514642600000002,
"LogP": 5.328700000000003,
"Molecular Weight": 464.76800000000014,
"QED": 0.555024114877295
} | C20H15BrClNO3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1', '[8*]CS(=O)(=O)c1cccc([16*])c1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[1*]C([6*])=O', '[8*]CS(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[8*]CS(=O)(=O)c1cccc([16*])c1', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)CNC(=O)c1nc(-c2cccs2)cs1 | {
"ESOL (logS)": -6.173786200000001,
"LogP": 3.2574000000000014,
"Molecular Weight": 266.391,
"QED": 0.9226072551823072
} | C12H14N2OS2 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCCCC/C=C\CN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | {
"ESOL (logS)": -19.120032400000014,
"LogP": 1.8278000000000123,
"Molecular Weight": 1463.6320000000007,
"QED": 0.04467795021333751
} | C71H90N12O20S | ['[5*]N1CCCCCC/C=C\\CN([10*])C(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)C1', '[8*][C@@H](C)O', '[8*]CCC(=O)O', '[1*]C(=O)CCCC[4*]', '[5*]NC(=S)N[5*]', '[16*]c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21', '[8*]CC(N)=O', '[8*]CCC(=O)O'] | [['[1*]C(=O)CCCC[4*]', '[5*]N1CCCCCC/C=C\\CN([10*])C(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)C1', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21', ... |
O=C(Nc1cc(Br)cc(Br)c1)c1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -7.451838800000001,
"LogP": 5.7707000000000015,
"Molecular Weight": 423.9190000000001,
"QED": 0.6522203467522324
} | C13H7Br2Cl2NO | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Br)cc(Br)c1', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Br)cc(Br)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1', ['6', '16']]] |
O=C(NCCNC(=O)C1CCCC1)c1ccccc1O | {
"ESOL (logS)": -5.757175199999999,
"LogP": 1.4283999999999992,
"Molecular Weight": 276.33599999999996,
"QED": 0.7118226292150683
} | C15H20N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
CCCN(CC(=O)N(C)C)C(=O)c1cscn1 | {
"ESOL (logS)": -5.5417316,
"LogP": 1.0835,
"Molecular Weight": 255.343,
"QED": 0.7909481381029527
} | C11H17N3O2S | ['[4*]CCC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C', '[1*]C([6*])=O', '[14*]c1cscn1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']]] |
Clc1ccccc1OCCCOc1cccc2cccnc12 | {
"ESOL (logS)": -9.0112038,
"LogP": 4.736100000000004,
"Molecular Weight": 313.784,
"QED": 0.6161144296516844
} | C18H16ClNO2 | ['[16*]c1ccccc1Cl', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cccc2cccnc12'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2cccnc12', ['3', '16']]] |
C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(c1ccccc1)c1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O | {
"ESOL (logS)": -36.81492060000002,
"LogP": -7.636299999999963,
"Molecular Weight": 1457.7080000000005,
"QED": 0.014184230675321161
} | C67H104N22O15 | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]',... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*... |
N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1 | {
"ESOL (logS)": -4.343052800000001,
"LogP": 3.0700000000000003,
"Molecular Weight": 531.4440000000001,
"QED": 0.38587822275173345
} | C25H28Cl2N6O3 | ['N/C1=N\\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1'] | [] |
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](n3cc(-c4cccc(Cl)c4)nn3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 | {
"ESOL (logS)": -6.759641400000005,
"LogP": 4.979000000000004,
"Molecular Weight": 445.9470000000003,
"QED": 0.6071479763591057
} | C23H28ClN3O4 | ['[13*][C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', '[9*]n1cc([14*])nn1', '[16*]c1cccc(Cl)c1'] | [['[9*]n1cc([14*])nn1', '[13*][C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', ['9', '13']], ['[9*]n1cc([14*])nn1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
O=C1NC(=O)C2(Cc3cc(N4C[C@H](CO)OC4=O)ccc3N3CCOCC32)C(=O)N1 | {
"ESOL (logS)": -2.6198320000000015,
"LogP": -0.8821999999999992,
"Molecular Weight": 416.39000000000016,
"QED": 0.5286851302042552
} | C19H20N4O7 | ['[16*]c1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)C1COCCN21', '[10*]N1C[C@H]([13*])OC1=O', '[8*]CO'] | [['[8*]CO', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)C1COCCN21', ['10', '16']]] |
Cc1ccccc1/C=C/c1nc(O)c2ccccc2n1 | {
"ESOL (logS)": -5.085293000000002,
"LogP": 3.8142200000000024,
"Molecular Weight": 262.312,
"QED": 0.7633951847603081
} | C17H14N2O | ['[7*]=Cc1ccccc1C', '[7*]=Cc1nc(O)c2ccccc2n1'] | [['[7*]=Cc1ccccc1C', '[7*]=Cc1nc(O)c2ccccc2n1', ['7', '7']]] |
Cc1occc1CN(C)C(=O)NCc1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -8.043509600000002,
"LogP": 3.2559200000000024,
"Molecular Weight": 329.40000000000015,
"QED": 0.8831298584717964
} | C18H23N3O3 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[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[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']], ['[4*... |
C[C@H]1CCCN(C(=O)NC[C@H]2CC[C@H](C(=O)[O-])O2)CC1 | {
"ESOL (logS)": -3.5595226,
"LogP": 0.11550000000000082,
"Molecular Weight": 283.348,
"QED": 0.7971088563720022
} | C14H23N2O4- | ['[5*]N1CCC[C@H](C)CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@H]1CC[C@H]([13*])O1', '[6*]C(=O)[O-]'] | [['[1*]C([1*])=O', '[5*]N1CCC[C@H](C)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)[O-]', '[13*][C@H]1CC[C@H]([13*])O1', ['6', '13']], ['[4*]C[8*]', '[13*][C@H]1CC[C@H]([13*])O1', ['8', '13']]] |
Nc1ncc(C(=O)N2CCC(O)CC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1 | {
"ESOL (logS)": -9.349576,
"LogP": 3.4318000000000017,
"Molecular Weight": 575.4100000000002,
"QED": 0.35679464802006566
} | C26H25BrF2N4O4 | ['[16*]c1cnc(N)c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC(O)CC1', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])CO', '[16*]c1cc(F)cc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC(O)CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc(N)c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[4*][C@@H]([8*])CO', '[16*]c1cc(F)cc(Br)c1', ['8', '16']... |
CC(=O)c1cccc(S(=O)(=O)Nc2cc(C)on2)c1 | {
"ESOL (logS)": -5.3933355999999995,
"LogP": 1.9864199999999999,
"Molecular Weight": 280.30499999999995,
"QED": 0.8649084154899136
} | C12H12N2O4S | ['[6*]C(C)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CC(C)(C)c1nc(CN2CCN(Cc3ccccn3)CC2)cs1 | {
"ESOL (logS)": -6.505748200000002,
"LogP": 3.153400000000002,
"Molecular Weight": 330.5010000000001,
"QED": 0.8618944406918029
} | C18H26N4S | ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1ccccc1N1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1 | {
"ESOL (logS)": -5.8530304000000015,
"LogP": 3.1389000000000014,
"Molecular Weight": 335.40700000000004,
"QED": 0.7998526760751825
} | C20H21N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']]] |
O=C1CN(C(=O)Nc2ccccc2C(F)(F)F)C(c2ccccc2)c2c(sc3c2CCCC3)N1 | {
"ESOL (logS)": -7.919711200000004,
"LogP": 6.221300000000004,
"Molecular Weight": 485.5310000000003,
"QED": 0.45267169383503586
} | C25H22F3N3O2S | ['[5*]N1CC(=O)Nc2sc3c(c2C1c1ccccc1)CCCC3', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N1CC(=O)Nc2sc3c(c2C1c1ccccc1)CCCC3', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC1CCC(NC(=O)NCC(=O)NCc2ccco2)c2ccccc21 | {
"ESOL (logS)": -7.045916200000001,
"LogP": 2.8336000000000006,
"Molecular Weight": 341.41100000000006,
"QED": 0.7818241234474893
} | C19H23N3O3 | ['[5*]NC1CCC(C)c2ccccc21', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]NC1CCC(C)c2ccccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COC(=O)N(C)c1ccccc1C(=O)N1CCCC(C)C1 | {
"ESOL (logS)": -4.661869600000001,
"LogP": 2.761300000000001,
"Molecular Weight": 290.363,
"QED": 0.8412322913109985
} | C16H22N2O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N([5*])C', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC(C)C1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CN(C)CC1=Cc2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2CC1 | {
"ESOL (logS)": -8.812588200000004,
"LogP": 5.658800000000005,
"Molecular Weight": 447.99100000000016,
"QED": 0.4048770969909821
} | C25H22ClN3OS | ['[5*]N(C)C', '[4*]CC1=Cc2ccc([16*])cc2CC1', '[9*]n1cnc2cc([14*])sc2c1=O', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC1=Cc2ccc([16*])cc2CC1', '[5*]N(C)C', ['4', '5']], ['[9*]n1cnc2cc([14*])sc2c1=O', '[4*]CC1=Cc2ccc([16*])cc2CC1', ['9', '16']], ['[9*]n1cnc2cc([14*])sc2c1=O', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2sccc23)cc1 | {
"ESOL (logS)": -6.929068800000003,
"LogP": 3.131800000000002,
"Molecular Weight": 443.55400000000026,
"QED": 0.4786012883214805
} | C20H21N5O3S2 | ['[8*]C(C)C', '[14*]c1nc2c(S(=O)(=O)c3ccc([16*])cc3)nnn2c2ccsc12', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1nc2c(S(=O)(=O)c3ccc([16*])cc3)nnn2c2ccsc12', ['5', '14']], ['[8*]C(C)C', '[14*]c1nc2c(S(=O)(=O)c3ccc([16*])cc3)nnn2c2ccsc12', ['8', '16']]] |
O=c1c2ccccc2oc2ccc3nc(CN4CCCC4)[nH]c3c12 | {
"ESOL (logS)": -5.123585800000001,
"LogP": 3.4183000000000012,
"Molecular Weight": 319.36400000000003,
"QED": 0.5751177323103673
} | C19H17N3O2 | ['[14*]c1nc2ccc3oc4ccccc4c(=O)c3c2[nH]1', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccc3oc4ccccc4c(=O)c3c2[nH]1', ['8', '14']]] |
CCN(C)C[C@H]1CC[C@H](Nc2c(C(C)=O)cnc3ccc(-c4cc(Cl)c(O)c(OC)c4)cc23)CC1 | {
"ESOL (logS)": -12.335988200000006,
"LogP": 6.394400000000006,
"Molecular Weight": 496.05100000000033,
"QED": 0.35232123378077945
} | C28H34ClN3O3 | ['[4*]CC', '[5*]N([5*])C', '[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N[5*]', '[16*]c1ccc2ncc([16*])c([16*])c2c1', '[6*]C(C)=O', '[16*]c1cc([16*])c(O)c(Cl)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(O)c(Cl)c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncc([16*])c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[6*]C(C)=O', '[16*]c1ccc2ncc([16*])c([16*])c2c1', ['6... |
CC(Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12 | {
"ESOL (logS)": -8.3161378,
"LogP": 3.705400000000002,
"Molecular Weight": 306.409,
"QED": 0.7162921651905915
} | C20H22N2O | ['[1*]C(=O)C(C)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(C)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
NC(=O)CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S | {
"ESOL (logS)": -5.7190382,
"LogP": -0.31699999999999984,
"Molecular Weight": 381.41100000000006,
"QED": 0.3455143789809953
} | C15H13N2O6S2- | ['[8*][C@H](CCC(N)=O)C(=O)[O-]', '[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc(O)c(O)c1'] | [['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']], ['[8*][C@H](CCC(N)=O)C(=O)[O-]', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']]] |
Cc1cc(C)cc(OS(=O)(=O)c2ccc(C#N)cc2)c1 | {
"ESOL (logS)": -5.4314846,
"LogP": 2.942820000000001,
"Molecular Weight": 287.34,
"QED": 0.8139288793688518
} | C15H13NO3S | ['[16*]c1cc(C)cc(C)c1', '[3*]OS(=O)(=O)c1ccc(C#N)cc1'] | [['[3*]OS(=O)(=O)c1ccc(C#N)cc1', '[16*]c1cc(C)cc(C)c1', ['3', '16']]] |
O=c1nc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1 | {
"ESOL (logS)": -8.063670400000001,
"LogP": 2.665400000000001,
"Molecular Weight": 445.88200000000006,
"QED": 0.6009403965471027
} | C21H21ClFN5O3 | ['[9*]n1ccc([14*])nc1=O', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[15*]C1CCOCC1', '[8*]C([8*])CO', '[16*]c1ccc(Cl)c(F)c1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[8*]C([8*])CO', '[9*]n1ccc([14*])nc1=O', ['8', '9']], ['[8*]C([8*])CO', '[16*]c1ccc(Cl)c(F)c1', ['8', '16']], ['[9*]n1ccc([14*])nc1=O', '[14*]c1ccnc([14*])n1', ['14', '14']]] |
O=C(C(O)c1ccc(Br)cc1)N1CCc2[nH]ncc2C1 | {
"ESOL (logS)": -4.2023868,
"LogP": 1.7904999999999998,
"Molecular Weight": 336.1890000000001,
"QED": 0.8785626700663158
} | C14H14BrN3O2 | ['[1*]C(=O)C([8*])O', '[16*]c1ccc(Br)cc1', '[5*]N1CCc2[nH]ncc2C1'] | [['[1*]C(=O)C([8*])O', '[5*]N1CCc2[nH]ncc2C1', ['1', '5']], ['[1*]C(=O)C([8*])O', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Cn1c(C(=O)NC(C)(CO)CO)ccc1-c1ccccc1 | {
"ESOL (logS)": -5.599827400000001,
"LogP": 1.1652,
"Molecular Weight": 288.347,
"QED": 0.77280421890444
} | C16H20N2O3 | ['[14*]c1ccc([14*])n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(CO)CO', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(CO)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])n1C', ['6', '14']], ['[14*]c1ccc([14*])n1C', '[16*]c1ccccc1', ['14', '16']]] |
O=S(=O)(NC[C@@H]1CCC[C@H](CNS(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -10.198341600000003,
"LogP": 2.799200000000001,
"Molecular Weight": 516.5880000000003,
"QED": 0.5584081219840639
} | C22H26F2N2O6S2 | ['[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@@H]1CCC[C@H]([15*])C1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(F)cccc1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(F)cccc1F', ['5', '12']], ['[4*]C[8*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['8', '15']], ['[4*]C[8*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['8', '15']... |
C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Cl)c(F)cc2O1 | {
"ESOL (logS)": -4.1497969999999995,
"LogP": 2.3124000000000002,
"Molecular Weight": 274.675,
"QED": 0.868425607917364
} | C12H12ClFO4 | ['C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Cl)c(F)cc2O1'] | [] |
CN(C)C(=O)CNC(=O)CN(C)c1ccc(Cl)cn1 | {
"ESOL (logS)": -5.2120594,
"LogP": 0.3756000000000004,
"Molecular Weight": 284.747,
"QED": 0.8486975076257874
} | C12H17ClN4O2 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[14*]c1ccc(Cl)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc(Cl)cn1', ['5', '14']]] |
COC(C)c1cccc(NC(=O)c2cccnc2OCC(F)F)c1 | {
"ESOL (logS)": -9.096971600000002,
"LogP": 3.6852000000000027,
"Molecular Weight": 336.338,
"QED": 0.8376784394370714
} | C17H18F2N2O3 | ['[3*]OC', '[4*]C([8*])C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1... |
CC(C)NC(=O)NCc1csc(-c2ccccc2)n1 | {
"ESOL (logS)": -6.078488400000001,
"LogP": 3.0177000000000014,
"Molecular Weight": 275.377,
"QED": 0.900859865033008
} | C14H17N3OS | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C1CN(C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc21 | {
"ESOL (logS)": -3.889223600000001,
"LogP": 2.367400000000001,
"Molecular Weight": 335.7680000000001,
"QED": 0.8017479005477854
} | C15H10ClNO4S | ['[5*]N1CC(=O)c2ccccc2S1(=O)=O', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)c2ccccc2S1(=O)=O', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
Nc1nc(-c2cccc(Cl)c2)cc(-c2ccco2)n1 | {
"ESOL (logS)": -4.967279400000001,
"LogP": 3.6392000000000015,
"Molecular Weight": 271.707,
"QED": 0.7727085045710319
} | C14H10ClN3O | ['[14*]c1cc([14*])nc(N)n1', '[16*]c1cccc(Cl)c1', '[14*]c1ccco1'] | [['[14*]c1cc([14*])nc(N)n1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1cc([14*])nc(N)n1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
Cc1nc(C(C)(C)NS(=O)(=O)N(C)C)sc1C | {
"ESOL (logS)": -5.0663282,
"LogP": 1.3910400000000003,
"Molecular Weight": 277.415,
"QED": 0.9044069189966218
} | C10H19N3O2S2 | ['[14*]c1nc(C)c(C)s1', '[4*]C([8*])(C)C', '[5*]NS(=O)(=O)N(C)C'] | [['[4*]C([8*])(C)C', '[5*]NS(=O)(=O)N(C)C', ['4', '5']], ['[4*]C([8*])(C)C', '[14*]c1nc(C)c(C)s1', ['8', '14']]] |
CNC(=S)N/N=C/c1ncccc1NC.Cl | {
"ESOL (logS)": -3.8214761999999993,
"LogP": 0.9728999999999997,
"Molecular Weight": 259.766,
"QED": 0.42908903516576147
} | C9H14ClN5S | ['[16*]c1cccnc1/C=N/NC(=S)NC', '[5*]NC', 'Cl'] | [['[5*]NC', '[16*]c1cccnc1/C=N/NC(=S)NC', ['5', '16']]] |
NC(=O)NCC1CCCN(C(=O)NCC2COc3ccccc3O2)C1 | {
"ESOL (logS)": -5.0753676,
"LogP": 0.9162999999999997,
"Molecular Weight": 348.4030000000001,
"QED": 0.7519958385347603
} | C17H24N4O4 | ['[1*]C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COc2ccccc2O1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]... |
Fc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)c3cccc(P(c4ccccc4)c4ccccc4)c3N2)cc1 | {
"ESOL (logS)": -11.211831600000007,
"LogP": 7.4118000000000075,
"Molecular Weight": 505.5480000000001,
"QED": 0.24535171295708919
} | C33H26F2NP | ['[16*]c1ccc(F)cc1', '[13*][C@@H]1C[C@H](c2ccc(F)cc2)c2cccc(P(c3ccccc3)c3ccccc3)c2N1'] | [['[13*][C@@H]1C[C@H](c2ccc(F)cc2)c2cccc(P(c3ccccc3)c3ccccc3)c2N1', '[16*]c1ccc(F)cc1', ['13', '16']]] |
Cn1ccnc1Sc1ncc(C(=O)N2CCCCC2)cc1Cl | {
"ESOL (logS)": -5.863311600000001,
"LogP": 3.245800000000002,
"Molecular Weight": 336.84800000000007,
"QED": 0.8630018295925034
} | C15H17ClN4OS | ['[14*]c1nccn1C', '[11*]S[11*]', '[14*]c1ncc([16*])cc1Cl', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cc1Cl', ['6', '16']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']], ['[11*]S[11*]', '[14*]c1ncc([16*])cc1Cl', ['11', '14']]] |
CCN(C(=O)C1CC1C)C(c1cccnc1)c1ccc2c(c1)CCO2 | {
"ESOL (logS)": -7.702449000000002,
"LogP": 3.610400000000003,
"Molecular Weight": 336.4350000000002,
"QED": 0.8375217567045588
} | C21H24N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[15*]C1CC1C', '[4*]C([8*])[8*]', '[16*]c1cccnc1', '[16*]c1ccc2c(c1)CCO2'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1C', ['6', '15']], ['[4*]C([8*])[8*]', '[16*]c1cccnc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc2c(c1)CCO2', ['8', '16']]] |
CS(=O)(=O)N1CCCC(NC(=O)c2c(O)cccc2Cl)C1 | {
"ESOL (logS)": -4.4830378,
"LogP": 1.1993999999999994,
"Molecular Weight": 332.8090000000001,
"QED": 0.8704107298397782
} | C13H17ClN2O4S | ['[12*]S(C)(=O)=O', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(O)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c(O)cccc1Cl', ['6', '16']]] |
COc1ccc(/C=N/n2cnnc2)cc1COc1ccccn1 | {
"ESOL (logS)": -7.0858668,
"LogP": 2.1429,
"Molecular Weight": 309.329,
"QED": 0.6521841394611839
} | C16H15N5O2 | ['[3*]OC', '[16*]c1ccc(/C=N/n2cnnc2)cc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[3*]OC', '[16*]c1ccc(/C=N/n2cnnc2)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc(/C=N/n2cnnc2)cc1[16*]', ['8', '16']]] |
C=CCNC(=O)C[C@@H]1C(=O)NCC[NH+]1Cc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -7.535103800000002,
"LogP": 0.9292000000000027,
"Molecular Weight": 364.46900000000005,
"QED": 0.6402943926066328
} | C22H26N3O2+ | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[5*][NH+]1CCNC(=O)[C@H]1[13*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CCNC(=O)[C@H]1[13*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*][NH+]1CCNC(=O)[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
COCC1(C(=O)N(C)Cc2[nH]nc3c2CCC3)CCC1 | {
"ESOL (logS)": -6.0499866,
"LogP": 1.6734999999999993,
"Molecular Weight": 277.368,
"QED": 0.8904451036235468
} | C15H23N3O2 | ['[3*]OC', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1[nH]nc2c1CCC2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1[nH]nc2c1CCC2', ['8', '14']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']]] |
COC(=O)c1ccc(N2CCN(C(=O)c3cc(C)on3)C(C)C2)cc1 | {
"ESOL (logS)": -5.128902200000001,
"LogP": 2.12052,
"Molecular Weight": 343.38300000000004,
"QED": 0.7947941754014283
} | C18H21N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])C(C)C1', '[1*]C([6*])=O', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])C(C)C1', ['1', '5']], ['[5*]N1CCN([5*])C(C)C1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCC(=O)Nc1ccc(O)c(C(=O)NCC(C)C)c1 | {
"ESOL (logS)": -6.12251,
"LogP": 2.1265,
"Molecular Weight": 264.32499999999993,
"QED": 0.7127557924809885
} | C14H20N2O3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']]] |
CN(CCC#N)S(=O)(=O)NCC(C)(C)c1ccncc1 | {
"ESOL (logS)": -7.1822756,
"LogP": 1.0390799999999996,
"Molecular Weight": 296.396,
"QED": 0.8142302968137215
} | C13H20N4O2S | ['[5*]NS(=O)(=O)N([5*])C', '[4*]CCC#N', '[4*]CC([8*])(C)C', '[16*]c1ccncc1'] | [['[4*]CCC#N', '[5*]NS(=O)(=O)N([5*])C', ['4', '5']], ['[4*]CC([8*])(C)C', '[5*]NS(=O)(=O)N([5*])C', ['4', '5']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
S=C(Nc1ccccc1)OCCc1cccs1 | {
"ESOL (logS)": -6.5026454000000005,
"LogP": 3.704200000000002,
"Molecular Weight": 263.38699999999994,
"QED": 0.849792479911272
} | C13H13NOS2 | ['[3*]OC(=S)N[5*]', '[16*]c1ccccc1', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[3*]OC(=S)N[5*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC(=S)N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=[N+]([O-])N1CCN2Cc3[nH]c4ccccc4c3CC2C1 | {
"ESOL (logS)": -2.8875066,
"LogP": 1.4018999999999997,
"Molecular Weight": 272.30800000000005,
"QED": 0.6293050559850679
} | C14H16N4O2 | ['O=[N+]([O-])N1CCN2Cc3[nH]c4ccccc4c3CC2C1'] | [] |
C=CCN1CCC2(CCCN(C(=O)c3ccc[nH]3)C2)C1=O | {
"ESOL (logS)": -4.686552600000001,
"LogP": 1.6554,
"Molecular Weight": 287.3630000000001,
"QED": 0.8595448640936184
} | C16H21N3O2 | ['[8*]CC=C', '[5*]N1CCCC2(CCN([10*])C2=O)C1', '[1*]C([6*])=O', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(CCN([10*])C2=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[8*]CC=C', '[5*]N1CCCC2(CCN([10*])C2=O)C1', ['8', '10']]] |
Cc1cc2c(c(C)c1N)N(C)S(=O)(=O)C21CCCCC1 | {
"ESOL (logS)": -3.1809272000000015,
"LogP": 2.8246400000000014,
"Molecular Weight": 294.4200000000001,
"QED": 0.748344255115869
} | C15H22N2O2S | ['Cc1cc2c(c(C)c1N)N(C)S(=O)(=O)C21CCCCC1'] | [] |
O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1 | {
"ESOL (logS)": -7.050678400000002,
"LogP": 3.8422000000000027,
"Molecular Weight": 348.402,
"QED": 0.7037978941114472
} | C21H20N2O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]c3c(c2c1)CCCC3', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]c3c(c2c1)CCCC3', ['6', '16']]] |
CC(C)N=C(NC#N)SCc1ccc(Br)cc1 | {
"ESOL (logS)": -5.947812600000001,
"LogP": 3.517380000000002,
"Molecular Weight": 312.236,
"QED": 0.40197915233728826
} | C12H14BrN3S | ['[11*]SC(=NC(C)C)NC#N', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[4*]C[8*]', '[11*]SC(=NC(C)C)NC#N', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
COc1c(C=O)c(CCN(C)C(=O)c2ccc(F)cc2)cc2c1OCO2 | {
"ESOL (logS)": -7.872814600000001,
"LogP": 2.690200000000001,
"Molecular Weight": 359.3530000000001,
"QED": 0.7422358801930735
} | C19H18FNO5 | ['[3*]OC', '[16*]c1cc2c(c([16*])c1C=O)OCO2', '[4*]CC[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cc2c(c([16*])c1C=O)OCO2', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cc2c(c([16*])c1C=O)OCO2', ['8', '16']]] |
O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -4.773434200000002,
"LogP": 3.695000000000003,
"Molecular Weight": 322.19100000000003,
"QED": 0.5839661185839715
} | C16H13Cl2NO2 | ['[10*]N1C(=O)C2C3C=CC(CC3)C2C1=O', '[16*]c1ccc(Cl)cc1Cl'] | [['[10*]N1C(=O)C2C3C=CC(CC3)C2C1=O', '[16*]c1ccc(Cl)cc1Cl', ['10', '16']]] |
OCc1sc(CCOc2ccccc2)nc1C1CC1 | {
"ESOL (logS)": -7.631921600000001,
"LogP": 3.1343000000000014,
"Molecular Weight": 275.3730000000001,
"QED": 0.8803783070532735
} | C15H17NO2S | ['[8*]CO', '[14*]c1nc([14*])c([14*])s1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]CO', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[14*]c1nc([14*])c([14*])s1', '[15*]C1CC1', ['14', '15']]] |
O=C(N/N=C/c1cccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c1)c1ccccc1O | {
"ESOL (logS)": -8.786477600000001,
"LogP": 2.402600000000001,
"Molecular Weight": 480.45800000000014,
"QED": 0.23178837907036795
} | C22H16N4O7S | ['[6*]C(=O)N/N=C/c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1no[n+]([O-])c1S(=O)(=O)c1ccccc1', '[16*]c1ccccc1O'] | [['[3*]O[3*]', '[14*]c1no[n+]([O-])c1S(=O)(=O)c1ccccc1', ['3', '14']], ['[3*]O[3*]', '[6*]C(=O)N/N=C/c1cccc([16*])c1', ['3', '16']], ['[6*]C(=O)N/N=C/c1cccc([16*])c1', '[16*]c1ccccc1O', ['6', '16']]] |
CC(C)C(=O)Nc1ccc(N2CC(C(N)=O)CC2=O)cc1 | {
"ESOL (logS)": -4.969035999999999,
"LogP": 1.1193,
"Molecular Weight": 289.335,
"QED": 0.8695291104954492
} | C15H19N3O3 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[10*]N1CC([15*])CC1=O', '[6*]C(N)=O'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -6.7945206,
"LogP": 2.409,
"Molecular Weight": 333.363,
"QED": 0.812349993475459
} | C17H20FN3O3 | ['[1*]C(=O)CCC[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O', ['8', '10']]] |
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