smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(O)COc1ccc(Cl)cc1C#Cc1ccc2c(c1)S(=O)(=O)CC2 | {
"ESOL (logS)": -5.662055400000002,
"LogP": 2.5330000000000004,
"Molecular Weight": 376.8170000000002,
"QED": 0.8324349902593565
} | C18H13ClO5S | ['[4*]CC(=O)O', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1C#Cc1ccc2c(c1)S(=O)(=O)CC2'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1C#Cc1ccc2c(c1)S(=O)(=O)CC2', ['3', '16']]] |
CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1cc(Br)cnc1N | {
"ESOL (logS)": -6.81451,
"LogP": 1.8245999999999998,
"Molecular Weight": 417.26000000000005,
"QED": 0.7724757640810617
} | C14H14BrFN4O3S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[12*]S(=O)(=O)c1cc(Br)cnc1N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(Br)cnc1N', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
Cc1cc(COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)on1 | {
"ESOL (logS)": -5.4223604000000005,
"LogP": 1.6408200000000002,
"Molecular Weight": 330.7490000000001,
"QED": 0.8525660155442373
} | C12H11ClN2O5S | ['[14*]c1cc(C)no1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1Cl', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(C)no1', ['8', '14']]] |
O=C(Cc1cccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)c1)Nc1cccc(C(=O)N2CCCCC2)c1 | {
"ESOL (logS)": -10.398210400000004,
"LogP": 4.081000000000003,
"Molecular Weight": 516.6420000000005,
"QED": 0.5793727589886606
} | C30H36N4O4 | ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[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([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1... |
CCc1onc(C)c1NC(=O)CNc1c(C)cccc1C | {
"ESOL (logS)": -6.949752400000001,
"LogP": 3.212860000000002,
"Molecular Weight": 287.363,
"QED": 0.8857798333883142
} | C16H21N3O2 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
O=C(Cc1ccccc1)N1CCN(C2CC3CCC2C3)CC1 | {
"ESOL (logS)": -5.392263,
"LogP": 2.5619000000000005,
"Molecular Weight": 298.43,
"QED": 0.8560605942268066
} | C19H26N2O | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[15*]C1CC2CCC1C2'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[15*]C1CC2CCC1C2', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1F | {
"ESOL (logS)": -8.032482400000001,
"LogP": 3.1141000000000023,
"Molecular Weight": 331.38700000000006,
"QED": 0.8137520841945873
} | C19H22FNO3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
Cc1ccc(NC(=O)CSc2nc(C(C)C)n[nH]2)cc1C | {
"ESOL (logS)": -7.0951140000000015,
"LogP": 3.2757400000000017,
"Molecular Weight": 304.41900000000004,
"QED": 0.831677264421285
} | C15H20N4OS | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[8*]C(C)C', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']]] |
c1ccc(CCNCc2cc3ccccc3o2)nc1 | {
"ESOL (logS)": -6.831228400000002,
"LogP": 3.1601000000000017,
"Molecular Weight": 252.31700000000004,
"QED": 0.7087489361142413
} | C16H16N2O | ['[14*]c1ccccn1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2ccccc2o1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc2ccccc2o1', ['8', '14']]] |
O=c1c2cccnc2sn1-c1ccccc1 | {
"ESOL (logS)": -3.2730472000000006,
"LogP": 2.4472000000000005,
"Molecular Weight": 228.276,
"QED": 0.6408903508299221
} | C12H8N2OS | ['[9*]n1sc2ncccc2c1=O', '[16*]c1ccccc1'] | [['[9*]n1sc2ncccc2c1=O', '[16*]c1ccccc1', ['9', '16']]] |
Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1ccc(S(=O)(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -10.525718400000006,
"LogP": 5.749920000000006,
"Molecular Weight": 497.62400000000036,
"QED": 0.35313572025424705
} | C28H27N5O2S | ['[7*]=Cc1c(C)ncc(C#N)c1[16*]', '[5*]N[5*]', '[16*]c1ccc2[nH]ccc2c1C', '[7*]=Cc1ccc(S([12*])(=O)=O)cc1', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[7*]=Cc1ccc(S([12*])(=O)=O)cc1', ['5', '12']], ['[5*]N[5*]', '[7*]=Cc1c(C)ncc(C#N)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ccc2c1C', ['5', '16']], ['[7*]=Cc1c(C)ncc(C#N)c1[16*]', '[7*]=Cc1ccc(S([12*])(=O)=O)cc1', ['7', '7']]] |
CCN(CC(C)(C)O)S(=O)(=O)c1ccc(Cl)c2ncccc12 | {
"ESOL (logS)": -7.017568600000001,
"LogP": 2.6697000000000006,
"Molecular Weight": 342.848,
"QED": 0.906447373539307
} | C15H19ClN2O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC(C)(C)O', '[12*]S(=O)(=O)c1ccc(Cl)c2ncccc12'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)(C)O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c2ncccc12', ['5', '12']]] |
CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2C)n2nnnc2N1 | {
"ESOL (logS)": -4.4674412,
"LogP": 2.61212,
"Molecular Weight": 327.38800000000003,
"QED": 0.8539378031750523
} | C17H21N5O2 | ['[1*]C(=O)C1=C(C)Nc2nnnn2C1c1ccccc1C', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C1=C(C)Nc2nnnn2C1c1ccccc1C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']]] |
COC(=O)[C@@H]1CCCN1C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(C)o3)C3(C)COC3)c(=O)c2=O)c1O | {
"ESOL (logS)": -9.786288000000003,
"LogP": 2.600520000000001,
"Molecular Weight": 523.5420000000005,
"QED": 0.22860316997901375
} | C27H29N3O8 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1O', '[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[14*]c1ccc(C)o1', '[15*]C1(C)COC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[1*]C([6*]... |
Cl.Cl.NCCCc1cc(Cl)cc2c(=O)cc(CCc3cccc4ccccc34)oc12 | {
"ESOL (logS)": -10.753295000000005,
"LogP": 6.119700000000004,
"Molecular Weight": 464.8200000000003,
"QED": 0.37382136654097264
} | C24H24Cl3NO2 | ['Cl', 'Cl', '[8*]CCCN', '[14*]c1cc(=O)c2cc(Cl)cc([16*])c2o1', '[8*]CC[8*]', '[16*]c1cccc2ccccc12'] | [['[8*]CC[8*]', '[14*]c1cc(=O)c2cc(Cl)cc([16*])c2o1', ['8', '14']], ['[8*]CCCN', '[14*]c1cc(=O)c2cc(Cl)cc([16*])c2o1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
COCC(=O)Nc1ccc2nc(-c3ccc(F)cc3)cc(OC)c2c1 | {
"ESOL (logS)": -7.609866800000002,
"LogP": 3.634400000000002,
"Molecular Weight": 340.3540000000001,
"QED": 0.7703275381590364
} | C19H17FN2O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc([16*])c2cc([16*])ccc2n1', '[16*]c1ccc(F)cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[14*]c1cc([16*])c2cc([16*])ccc2n1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])c2cc([16*])ccc2n1', ['5', '16']], ['[14*]c1cc([16*])c2cc([16*])ccc2n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1cc(CNC(=O)NC2CCN(c3cccc(Cl)c3)C2=O)no1 | {
"ESOL (logS)": -5.978403600000001,
"LogP": 2.2411200000000004,
"Molecular Weight": 348.7900000000001,
"QED": 0.8866288916515741
} | C16H17ClN4O3 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CCC([15*])C1=O', '[16*]c1cccc(Cl)c1'] | [['[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*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[10*]N1CCC([15*])C1=O', '[16*]c1cccc(Cl)c1', ['10', '16']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)C[Se][Se]C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | {
"ESOL (logS)": -28.1959199,
"LogP": -4.085029999999995,
"Molecular Weight": 1735.7239999999997,
"QED": 0.014770021784380468
} | C73H112N18O21Se2 | ['[8*][C@@H](C)CC', '[13*][C@@H]1C[Se][Se]C[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)NCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]CCC(=O)O', '[8*]CC(C)C', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[4*]CCC[8*]',... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*][C@@H](CC(C)C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1C[Se][Se]C[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)NCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=... |
CC(C)CN1CCC(CN(C)C(=O)c2cn(Cc3ccccc3Cl)nn2)CC1 | {
"ESOL (logS)": -9.349013600000003,
"LogP": 3.419800000000002,
"Molecular Weight": 403.9580000000001,
"QED": 0.7103342135021464
} | C21H30ClN5O | ['[4*]CC(C)C', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(C)C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cc... |
Cc1ccnc(Sc2oc(C=O)cc2Br)n1 | {
"ESOL (logS)": -5.5403824,
"LogP": 3.1042200000000006,
"Molecular Weight": 299.149,
"QED": 0.6436090434016094
} | C10H7BrN2O2S | ['[14*]c1nccc(C)n1', '[11*]S[11*]', '[14*]c1oc(C=O)cc1Br'] | [['[11*]S[11*]', '[14*]c1nccc(C)n1', ['11', '14']], ['[11*]S[11*]', '[14*]c1oc(C=O)cc1Br', ['11', '14']]] |
CCCCc1ccc(NC(=O)Cn2cnc(C)cc2=O)cc1 | {
"ESOL (logS)": -7.4019214,
"LogP": 2.5330200000000005,
"Molecular Weight": 299.374,
"QED": 0.8911836908757081
} | C17H21N3O2 | ['[8*]CCCC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc(C)cc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc(C)cc1=O', ['8', '9']], ['[8*]CCCC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Oc1ccc2cn[nH]c2c1)c1scnc1C1CC1 | {
"ESOL (logS)": -5.396113600000001,
"LogP": 3.1160000000000014,
"Molecular Weight": 285.3280000000001,
"QED": 0.5927713422313501
} | C14H11N3O2S | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc2cn[nH]c2c1', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2cn[nH]c2c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
Cn1ncc2c(NCc3ccc(-n4cncn4)cc3)ncnc21 | {
"ESOL (logS)": -5.0856076,
"LogP": 1.5560999999999998,
"Molecular Weight": 306.3330000000001,
"QED": 0.6154899910167824
} | C15H14N8 | ['[14*]c1ncnc2c1cnn2C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c1cnn2C', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1ccc(CCNCC(O)c2cccc(Br)c2)c(Cl)c1OC.Cl | {
"ESOL (logS)": -10.937901600000004,
"LogP": 4.407200000000004,
"Molecular Weight": 451.18800000000005,
"QED": 0.5846291279836049
} | C18H22BrCl2NO3 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1cccc(Br)c1', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c(Cl)c1[16*]', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1cccc(Br)c1', ['8', '16']]] |
COc1cccc(NC(=O)c2cnc3n(c2=O)CCS3)c1 | {
"ESOL (logS)": -4.4929635999999995,
"LogP": 1.6098999999999997,
"Molecular Weight": 303.343,
"QED": 0.8721277508369586
} | C14H13N3O3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2n(c1=O)CCS2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2n(c1=O)CCS2', ['6', '16']]] |
COc1cccc(CCNc2ccc3nnc(C(F)(F)F)n3n2)c1 | {
"ESOL (logS)": -6.93726,
"LogP": 2.8063000000000002,
"Molecular Weight": 337.305,
"QED": 0.7755395501153238
} | C15H14F3N5O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1ccc2nnc([14*])n2n1', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2nnc([14*])n2n1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc2nnc([14*])n2n1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc2[nH]cc(CCNC(=O)CN(CCCC3CCN(Cc4ccccc4)CC3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1 | {
"ESOL (logS)": -17.950409800000006,
"LogP": 5.7838000000000065,
"Molecular Weight": 638.8090000000003,
"QED": 0.1425711431125265
} | C38H46N4O5 | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c([16*])c1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*... |
CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(/C(C)=N\OC)c1 | {
"ESOL (logS)": -18.931901200000002,
"LogP": 5.097800000000005,
"Molecular Weight": 638.7560000000001,
"QED": 0.140238795597647
} | C35H44F2N4O5 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C([6*])=O', '[16*]c1cc([16*])cc(/C(C)=N\\OC)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1cc(F)cc(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*... |
CC(C)c1ccc(NC(=O)CC2C(=O)OC(C)(C)CN2C2CCCC2)cc1 | {
"ESOL (logS)": -8.094491800000004,
"LogP": 4.087200000000004,
"Molecular Weight": 372.5090000000002,
"QED": 0.7911816016802738
} | C22H32N2O3 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[5*]N1CC(C)(C)OC(=O)C1[13*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CC(C)(C)OC(=O)C1[13*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[5*]N1CC(C)(C)OC(=O)C1[13*]', ['8', '13']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN(CC(=O)N1CCOCC1)c1cc(C)ccc1C | {
"ESOL (logS)": -5.568336199999999,
"LogP": 1.9885399999999995,
"Molecular Weight": 276.38,
"QED": 0.8428846549268817
} | C16H24N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[16*]c1cc(C)ccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']]] |
O=C(NO)c1coc(-c2ccc(F)cc2)n1 | {
"ESOL (logS)": -3.309296,
"LogP": 1.5997000000000001,
"Molecular Weight": 222.175,
"QED": 0.597352713428865
} | C10H7FN2O3 | ['[6*]C(=O)NO', '[14*]c1coc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[6*]C(=O)NO', '[14*]c1coc([14*])n1', ['6', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC[C@@H]1C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H](O5)C(=O)C1(C)C | {
"ESOL (logS)": -4.195571200000002,
"LogP": 2.9025000000000016,
"Molecular Weight": 341.4510000000001,
"QED": 0.8532489539191062
} | C21H27NO3 | ['[8*]CC', '[15*][C@@H]1C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H](O5)C(=O)C1(C)C'] | [['[8*]CC', '[15*][C@@H]1C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H](O5)C(=O)C1(C)C', ['8', '15']]] |
Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(O)cc(-c4cccc(CN)c4)c3)c(F)cc2F)c1 | {
"ESOL (logS)": -11.035257800000004,
"LogP": 5.782320000000004,
"Molecular Weight": 478.4510000000002,
"QED": 0.308293035933884
} | C26H20F2N2O5 | ['[16*]c1ccc(C)cc1[16*]', '[6*]C(=O)O', '[3*]O[3*]', '[14*]c1nc([14*])c(F)cc1F', '[3*]O[3*]', '[16*]c1cc([16*])cc(O)c1', '[16*]c1cccc([16*])c1', '[8*]CN'] | [['[3*]O[3*]', '[14*]c1nc([14*])c(F)cc1F', ['3', '14']], ['[3*]O[3*]', '[14*]c1nc([14*])c(F)cc1F', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(O)c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[8*]CN', '[16*]c1cccc([16*])c1', ['8', '16'... |
CC(C)(CNC(=O)c1ccc(Br)o1)N1CCOCC1 | {
"ESOL (logS)": -5.709603000000001,
"LogP": 1.8827000000000003,
"Molecular Weight": 331.21000000000015,
"QED": 0.9153834072298405
} | C13H19BrN2O3 | ['[4*]CC([4*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Br)o1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)o1', ['6', '14']]] |
CC(NC(=O)Nc1cc(F)ccc1OC(F)F)c1cnn(C)c1 | {
"ESOL (logS)": -7.096701800000001,
"LogP": 3.0433000000000012,
"Molecular Weight": 328.29400000000004,
"QED": 0.8863058302249763
} | C14H15F3N4O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[3*]OC(F)F', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*]C([8*])C', '[16*]c1cnn(C)c1', ['8', '16']]] |
CC[C@@H]1C[NH+]2CCC[C@@H]2CN1c1cc(F)c(F)cc1F | {
"ESOL (logS)": -4.0594386,
"LogP": 1.7498000000000002,
"Molecular Weight": 285.33299999999997,
"QED": 0.813569795159422
} | C15H20F3N2+ | ['[8*]CC', '[5*]N1C[C@H]2CCC[NH+]2C[C@H]1[13*]', '[16*]c1cc(F)c(F)cc1F'] | [['[5*]N1C[C@H]2CCC[NH+]2C[C@H]1[13*]', '[16*]c1cc(F)c(F)cc1F', ['5', '16']], ['[8*]CC', '[5*]N1C[C@H]2CCC[NH+]2C[C@H]1[13*]', ['8', '13']]] |
COc1ccc(-c2csc(/C(C#N)=C\c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1 | {
"ESOL (logS)": -9.281027200000004,
"LogP": 4.799680000000005,
"Molecular Weight": 393.4240000000001,
"QED": 0.3388477949709145
} | C20H15N3O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[7*]=C(C#N)c1nc([14*])cs1', '[7*]=Cc1ccc([16*])c([N+](=O)[O-])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[7*]=C(C#N)c1nc([14*])cs1', '[7*]=Cc1ccc([16*])c([N+](=O)[O-])c1', ['7', '7']], ['[7*]=C(C#N)c1nc([14*])cs1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(NCc1ccccn1)c1nn(-c2ccccc2Cl)nc1CO | {
"ESOL (logS)": -6.238338800000001,
"LogP": 1.738,
"Molecular Weight": 343.77400000000006,
"QED": 0.7357100446494436
} | C16H14ClN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[9*]n1nc([14*])c([14*])n1', '[16*]c1ccccc1Cl', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]CO', '[9*]n1nc([14*])c([14*])n1', ['8', '14']], ['[9*]n1nc([14*])c([14*])n1', '[16*]c1ccccc1Cl', ['9', '16']]] |
OC[C@@H](O)CS[C@H]1CCO[C@]2(CCOC2)C1 | {
"ESOL (logS)": -4.136599799999999,
"LogP": 0.41090000000000027,
"Molecular Weight": 248.34399999999994,
"QED": 0.7544949331554874
} | C11H20O4S | ['[4*]C[C@H](O)CO', '[11*]S[11*]', '[15*][C@H]1CCO[C@]2(CCOC2)C1'] | [['[4*]C[C@H](O)CO', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[15*][C@H]1CCO[C@]2(CCOC2)C1', ['11', '15']]] |
COc1ccc(CCNNC(=O)c2c(-c3ccc(OC)c(OC)c3)c3c4cc(OC)c(OC)cc4oc(=O)c3n2CCc2ccc(OC)c(OC)c2)cc1OC | {
"ESOL (logS)": -20.098637400000005,
"LogP": 6.203300000000007,
"Molecular Weight": 767.832,
"QED": 0.06180683674016535
} | C42H45N3O11 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)NNCC[8*]', '[9*]n1c([14*])c([16*])c2c3cc([16*])c([16*])cc3oc(=O)c21', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[8*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[9*]n1c([14*])c([16*])c2c3cc([16*])c([16*])cc3oc(=O)c21', ['3', '16']], ['[3*]OC', '[9*]n1c([14*])c([16*])c2c3cc([16*])c([16*])cc3oc(=O)c21... |
CNc1nc(Nc2cc(F)c(CN3CCOCC3)cc2OCCF)ncc1C(F)(F)F | {
"ESOL (logS)": -10.208118600000002,
"LogP": 3.6003000000000025,
"Molecular Weight": 447.4080000000001,
"QED": 0.5995115182089444
} | C19H22F5N5O2 | ['[5*]NC', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', '[4*]C[8*]', '[5*]N1CCOCC1', '[3*]O[3*]', '[4*]CCF', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CCF', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]NC', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['5', '16']], ['[... |
CCN1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(C)c2)S3)CC1 | {
"ESOL (logS)": -9.856500600000002,
"LogP": 3.837720000000002,
"Molecular Weight": 464.6350000000003,
"QED": 0.4815828750784053
} | C26H32N4O2S | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[7*]=C1Sc2ccc([16*])cc2NC1=O', '[7*]=Cc1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[7*]=C1Sc2ccc([16*])cc2NC1=O', ['6', '16']], ['[7*]=C1Sc2ccc([16*])cc2NC1=O', '[7*]=Cc1cccc(C)c1', ['7', '7']]] |
Cc1sc(=O)n(CC(=O)Oc2ccc(-n3cnnn3)cc2)c1C | {
"ESOL (logS)": -4.9584156,
"LogP": 1.10794,
"Molecular Weight": 331.3570000000001,
"QED": 0.5251394141150132
} | C14H13N5O3S | ['[9*]n1c(C)c(C)sc1=O', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O', ['8', '9']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C1CC(c2ccccc2Cl)C2(C(=O)NC(=O)NC2=O)C(c2ccccc2Cl)C1 | {
"ESOL (logS)": -5.850848000000001,
"LogP": 3.576100000000002,
"Molecular Weight": 431.2750000000001,
"QED": 0.711571904839042
} | C21H16Cl2N2O4 | ['[15*]C1CC(=O)CC([15*])C12C(=O)NC(=O)NC2=O', '[16*]c1ccccc1Cl', '[16*]c1ccccc1Cl'] | [['[15*]C1CC(=O)CC([15*])C12C(=O)NC(=O)NC2=O', '[16*]c1ccccc1Cl', ['15', '16']], ['[15*]C1CC(=O)CC([15*])C12C(=O)NC(=O)NC2=O', '[16*]c1ccccc1Cl', ['15', '16']]] |
CCNC(=O)CCOc1ccc(Br)cc1 | {
"ESOL (logS)": -6.5123634,
"LogP": 2.3541000000000007,
"Molecular Weight": 272.142,
"QED": 0.893120109859356
} | C11H14BrNO2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']]] |
CCOc1ccc(CCNC(=O)COC(=O)c2ccc(Cl)nc2)cc1OCC | {
"ESOL (logS)": -11.220872200000002,
"LogP": 3.0481000000000016,
"Molecular Weight": 406.86600000000016,
"QED": 0.48173737989436266
} | C20H23ClN2O5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)nc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '... |
c1cnc2ccc(Cn3nnc4ncc(-c5cnn([C@@H]6CCNC6)c5)nc43)cc2c1 | {
"ESOL (logS)": -6.000056200000001,
"LogP": 2.2157,
"Molecular Weight": 397.4460000000002,
"QED": 0.4962901428148428
} | C21H19N9 | ['[16*]c1ccc2ncccc2c1', '[8*]C[8*]', '[9*]n1nnc2ncc([14*])nc21', '[9*]n1cc([16*])cn1', '[15*][C@@H]1CCNC1'] | [['[8*]C[8*]', '[9*]n1nnc2ncc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc2ncccc2c1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[15*][C@@H]1CCNC1', ['9', '15']], ['[9*]n1nnc2ncc([14*])nc21', '[9*]n1cc([16*])cn1', ['14', '16']]] |
COc1ccccc1C(O)CNC(=O)C1CCCO1 | {
"ESOL (logS)": -5.4339097999999995,
"LogP": 1.0237999999999996,
"Molecular Weight": 265.30899999999997,
"QED": 0.8339332206156159
} | C14H19NO4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[4*]CC([8*])O', '[16*]c1ccccc1[16*]', ['8', '16']]] |
N#Cc1ccnc(N2CCCC(CO)(Cc3ccccc3F)C2)c1 | {
"ESOL (logS)": -6.323206800000001,
"LogP": 2.9139800000000013,
"Molecular Weight": 325.387,
"QED": 0.938805057511766
} | C19H20FN3O | ['[14*]c1cc(C#N)ccn1', '[5*]N1CCCC([15*])([15*])C1', '[8*]CO', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[5*]N1CCCC([15*])([15*])C1', '[14*]c1cc(C#N)ccn1', ['5', '14']], ['[8*]CO', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]C[8*]', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1ccc(C=CCC(=O)NCc2ncn(C)n2)cc1 | {
"ESOL (logS)": -6.0473118,
"LogP": 1.8432199999999999,
"Molecular Weight": 270.336,
"QED": 0.9015596764194269
} | C15H18N4O | ['[7*]=Cc1ccc(C)cc1', '[1*]C(=O)CC=[7*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C(=O)CC=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1ccc(C)cc1', '[1*]C(=O)CC=[7*]', ['7', '7']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
CCOc1ncccc1-c1c(C)nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)c1C(=O)O | {
"ESOL (logS)": -13.153295600000003,
"LogP": 7.270420000000005,
"Molecular Weight": 549.5050000000002,
"QED": 0.23125288945913455
} | C24H22Cl2N4O3S2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[9*]n1nc(C)c([16*])c1[14*]', '[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc(Cl)c(Cl)c1', '[11*]S[11*]', '[4*]C(C)C', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)O', '[9*]n1nc(C)c([16*])c1[14*]', ['6', '14']], ['[9*]n1nc(C)c([16*])c1[14*]', '[14*]c1nc([14*])c([14*])s1', ['9', '14']], ['[11*]S[11*]', '[14*]c1nc([14*])c([14*])s1', ['11', '1... |
COc1ccc(CC(=O)N2CCCC2Cn2cccn2)cc1F | {
"ESOL (logS)": -6.6702918,
"LogP": 2.264500000000001,
"Molecular Weight": 317.364,
"QED": 0.8497298348589198
} | C17H20FN3O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
COc1ccc(CNC(=O)c2ccc(F)cc2)c(OC)c1 | {
"ESOL (logS)": -6.8166242000000015,
"LogP": 2.772900000000001,
"Molecular Weight": 289.30600000000004,
"QED": 0.9204016089908993
} | C16H16FNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(c1ccc(Cl)cc1)C1CCCN(Cc2ccon2)C1 | {
"ESOL (logS)": -6.582044400000001,
"LogP": 3.422900000000002,
"Molecular Weight": 304.77700000000004,
"QED": 0.8120039799097737
} | C16H17ClN2O2 | ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[14*]c1ccon1'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccon1', ['8', '14']]] |
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4ncc(Br)c4C)cc[nH]c3=O)nc12 | {
"ESOL (logS)": -8.965880600000002,
"LogP": 3.4427400000000015,
"Molecular Weight": 512.4120000000001,
"QED": 0.3658953017093949
} | C23H26BrN7O2 | ['[14*]c1nc2c(C)cc([16*])cc2[nH]1', '[5*]N1CCOCC1', '[16*]c1cc[nH]c(=O)c1[16*]', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ncc(Br)c1C'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1nc2c(C)cc([16*])cc2[nH]1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc[nH]c(=O)c1[16*]', ['5', '16']], ['[4*]CC[8*]', '[9*]n1ncc(Br)c1C', ['8', '9']], ['[14*]c1nc2c(C)cc([16*])cc2[nH]1', '[16*]c1cc[nH]c(=O)c1[16*]', ['14', '16']]] |
C#CCN1C[C@@H](NC(=O)c2ccc(Cn3c(C(C)C)nc4ccccc43)cc2)[C@@H](C(=O)NO)C1 | {
"ESOL (logS)": -8.772594000000002,
"LogP": 2.3768000000000002,
"Molecular Weight": 459.5500000000001,
"QED": 0.286254054374064
} | C26H29N5O3 | ['[4*]CC#C', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', '[8*]C(C)C', '[6*]C(=O)NO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', ['5', '15']], ['[6*]C(=O)NO', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*... |
CCc1ccc(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1 | {
"ESOL (logS)": -6.479638400000001,
"LogP": 3.068200000000001,
"Molecular Weight": 324.302,
"QED": 0.9395551959783804
} | C16H15F3N2O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])ccc1=O', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[9*]n1cc([16*])ccc1=O', ['8', '16']]] |
CC(C)(C#N)NC(=O)c1cc(OCC(F)F)ccn1 | {
"ESOL (logS)": -5.9865686,
"LogP": 1.75748,
"Molecular Weight": 269.251,
"QED": 0.8833178135090086
} | C12H13F2N3O2 | ['[4*]C(C)(C)C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[4*]C(C)(C)C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']]] |
CC(=O)NCCNC(=O)NCC(C)c1ccccc1 | {
"ESOL (logS)": -6.354716199999999,
"LogP": 1.2253999999999994,
"Molecular Weight": 263.341,
"QED": 0.6754797693339736
} | C14H21N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])C', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Nc1nc2scc(-c3ccc(Cl)c(Cl)c3)n2n1 | {
"ESOL (logS)": -4.060469800000001,
"LogP": 3.346800000000001,
"Molecular Weight": 285.159,
"QED": 0.7455964207323538
} | C10H6Cl2N4S | ['[14*]c1csc2nc(N)nn12', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[14*]c1csc2nc(N)nn12', '[16*]c1ccc(Cl)c(Cl)c1', ['14', '16']]] |
CC(C)CNC(=O)N1CCC[C@H](C(=O)NCC2CCC2)C1 | {
"ESOL (logS)": -6.3552364,
"LogP": 1.9802999999999995,
"Molecular Weight": 295.4270000000001,
"QED": 0.8144830882017932
} | C16H29N3O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC[C@H]([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]([15*])C1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CCC1', ['8'... |
O=C(Cc1cccc(F)c1)Oc1ccc(NC(=O)C2CC2)cc1 | {
"ESOL (logS)": -7.311682600000001,
"LogP": 3.322300000000001,
"Molecular Weight": 313.3280000000001,
"QED": 0.6803173506318765
} | C18H16FNO3 | ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCOc1cccc(C(=O)NCc2cn(C)nc2C)c1 | {
"ESOL (logS)": -6.200731800000001,
"LogP": 2.05722,
"Molecular Weight": 273.336,
"QED": 0.9068501283864723
} | C15H19N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cn(C)nc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cn(C)nc1C', ['8', '16']]] |
CS(=O)(=O)NCC(O)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -3.9442315999999997,
"LogP": -0.002100000000000213,
"Molecular Weight": 259.283,
"QED": 0.7945946039420646
} | C10H13NO5S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]CC([8*])O', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)P(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -17.138246400000007,
"LogP": 6.705900000000007,
"Molecular Weight": 631.5370000000001,
"QED": 0.20450643607805327
} | C32H37Cl2N2O5P | ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@H](CC(C)C)C(=O)P(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](CC(C)C)C(=O)P(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1', '[5*]N[5*]', ['4', '5']], [... |
Cc1ncsc1C(=O)Nc1nn(Cc2ccc(F)cc2)c2ccccc12 | {
"ESOL (logS)": -7.3475898000000015,
"LogP": 4.240920000000003,
"Molecular Weight": 366.42100000000005,
"QED": 0.5875977949067007
} | C19H15FN4OS | ['[14*]c1scnc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nc([14*])c2ccccc21', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])c2ccccc21', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1scnc1C', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ncc([N+](=O)[O-])n1CC(=O)NN=C1CC[NH+](C)CC1 | {
"ESOL (logS)": -3.3976672000000017,
"LogP": -1.119579999999998,
"Molecular Weight": 295.3230000000001,
"QED": 0.5417304691747135
} | C12H19N6O3+ | ['[9*]n1c([N+](=O)[O-])cnc1C', '[8*]CC(=O)NN=C1CC[NH+](C)CC1'] | [['[8*]CC(=O)NN=C1CC[NH+](C)CC1', '[9*]n1c([N+](=O)[O-])cnc1C', ['8', '9']]] |
COCC[C@@H](C=O)NC(=O)OC(C)(C)C | {
"ESOL (logS)": -5.259556,
"LogP": 1.1150999999999995,
"Molecular Weight": 217.26499999999996,
"QED": 0.700638095414296
} | C10H19NO4 | ['[3*]OC', '[4*]CC[C@H]([4*])C=O', '[5*]N[5*]', '[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*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[C@H]([4*])C=O', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC[C@H]([4*])C=O', '[5*]N[5*]', ['4', '5']]] |
O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc2c3c(oc2c1)CC1CCC3N1 | {
"ESOL (logS)": -6.435128600000004,
"LogP": 4.633600000000004,
"Molecular Weight": 407.4130000000002,
"QED": 0.672805636286403
} | C20H16F3NO3S | ['[16*]c1cccc(S(=O)(=O)c2ccc3c4c(oc3c2)CC2CCC4N2)c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cccc(S(=O)(=O)c2ccc3c4c(oc3c2)CC2CCC4N2)c1', ['8', '16']]] |
CS(=O)(=O)c1nnc(NC(=O)c2cccs2)s1 | {
"ESOL (logS)": -4.1169526,
"LogP": 1.2554,
"Molecular Weight": 289.36300000000006,
"QED": 0.8590915538089611
} | C8H7N3O3S3 | ['[14*]c1nnc(S(C)(=O)=O)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(S(C)(=O)=O)s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
Cc1cc(C(=O)NCCCn2cccn2)nc(N(C)C)n1 | {
"ESOL (logS)": -6.1524016,
"LogP": 0.8676199999999998,
"Molecular Weight": 288.3550000000001,
"QED": 0.7981536320778707
} | C14H20N6O | ['[14*]c1cc(C)nc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)nc([14*])n1', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']]] |
O=C(Nc1ccncc1)NC(c1ccccc1)c1ccncc1 | {
"ESOL (logS)": -6.491239600000001,
"LogP": 3.3877000000000015,
"Molecular Weight": 304.353,
"QED": 0.7761431526532804
} | C18H16N4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccncc1', ['8', '16']]] |
O=C(Nc1ccccc1)Nc1ccc2ccccc2c1 | {
"ESOL (logS)": -5.573128400000002,
"LogP": 4.483800000000002,
"Molecular Weight": 262.31199999999995,
"QED": 0.7018557434870465
} | C17H14N2O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']]] |
CN1C[C@@H]2C[C@H]1CN2CCCCC(=O)Nc1ccc(-c2cccnc2)cc1 | {
"ESOL (logS)": -8.9946476,
"LogP": 3.245700000000001,
"Molecular Weight": 364.49300000000005,
"QED": 0.7664536684180875
} | C22H28N4O | ['[5*]N1C[C@@H]2C[C@H]1CN2C', '[1*]C(=O)CCCC[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccnc1'] | [['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N1C[C@@H]2C[C@H]1CN2C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccnc1', ['16', '16']]] |
CC(C)=C1C2C=CC1C1C(=O)N(CCCCN3CCN(c4cncc(Cl)n4)CC3)C(=O)C21 | {
"ESOL (logS)": -8.466066000000001,
"LogP": 2.7856000000000014,
"Molecular Weight": 455.9900000000001,
"QED": 0.37299284954969947
} | C24H30ClN5O2 | ['[7*]=C(C)C', '[7*]=C1C2C=CC1C1C(=O)N([10*])C(=O)C21', '[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1cncc(Cl)n1'] | [['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cncc(Cl)n1', ['5', '14']], ['[7*]=C(C)C', '[7*]=C1C2C=CC1C1C(=O)N([10*])C(=O)C21', ['7', '7']], ['[4*]CCCC[8*]', '[7*]=C1C2C=CC1C1C(=O)N([10*])C(=O)C21', ['8', '10']]] |
COc1cc2c(cc1OC)[C@@H]([C@@H]1C=C(C)C(=O)O1)N(C)CC2 | {
"ESOL (logS)": -4.9366546,
"LogP": 2.1045,
"Molecular Weight": 303.35800000000006,
"QED": 0.8004360655178195
} | C17H21NO4 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])[C@@H]([C@@H]1C=C(C)C(=O)O1)N(C)CC2', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(cc1[16*])[C@@H]([C@@H]1C=C(C)C(=O)O1)N(C)CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])[C@@H]([C@@H]1C=C(C)C(=O)O1)N(C)CC2', ['3', '16']]] |
CCc1ccccc1NC(=O)Cc1csc(C)n1 | {
"ESOL (logS)": -6.163170000000001,
"LogP": 3.195120000000001,
"Molecular Weight": 260.36199999999997,
"QED": 0.9169232686454822
} | C14H16N2OS | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)CC1COCCN1S(=O)(=O)c1cccs1 | {
"ESOL (logS)": -5.7061474,
"LogP": 2.1837,
"Molecular Weight": 289.42199999999997,
"QED": 0.8533093866487169
} | C12H19NO3S2 | ['[8*]CC(C)C', '[5*]N1CCOCC1[13*]', '[12*]S(=O)(=O)c1cccs1'] | [['[5*]N1CCOCC1[13*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[8*]CC(C)C', '[5*]N1CCOCC1[13*]', ['8', '13']]] |
CN(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1 | {
"ESOL (logS)": -10.248248800000004,
"LogP": 5.5289000000000055,
"Molecular Weight": 454.0390000000002,
"QED": 0.5326682375176777
} | C25H28ClN3OS | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ccc([1... |
CNC(=O)c1nc(CC(=O)Nc2ccccc2)no1 | {
"ESOL (logS)": -4.3361206,
"LogP": 0.6103999999999997,
"Molecular Weight": 260.25300000000004,
"QED": 0.8390335475652477
} | C12H12N4O3 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
COc1cc(-c2nn(-c3cccc(NC(=O)c4ccccc4)c3)cc2-c2ccncc2)ccc1Cl | {
"ESOL (logS)": -10.970749000000003,
"LogP": 6.5156000000000045,
"Molecular Weight": 480.95500000000015,
"QED": 0.3003185862378937
} | C28H21ClN4O2 | ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1cccc([16*])c1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(Cl)c([16*])... |
CNC(=O)NCC(=O)N(C)C1CCCc2nc(C)sc21 | {
"ESOL (logS)": -4.267936799999999,
"LogP": 1.2163199999999996,
"Molecular Weight": 296.39599999999996,
"QED": 0.8803847378760066
} | C13H20N4O2S | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C1CCCc2nc(C)sc21'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C1CCCc2nc(C)sc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']]] |
COc1ccc(NC(=O)C2CCN(C(=O)NC3CC3)CC2)cc1 | {
"ESOL (logS)": -5.8349628000000004,
"LogP": 2.2177,
"Molecular Weight": 317.3890000000001,
"QED": 0.8943069436846797
} | C17H23N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*]... |
CN1CCc2cc(O)c(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1.Cl | {
"ESOL (logS)": -8.504787800000003,
"LogP": 4.965600000000004,
"Molecular Weight": 479.42900000000014,
"QED": 0.5190830810797686
} | C23H24Cl2N2O3S | ['[16*]c1cc2c(cc1O)CCN(C)CC2', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1', 'Cl'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc2c(cc1O)CCN(C)CC2', ['5', '16']], ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
Cc1ccc(C)c(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1 | {
"ESOL (logS)": -4.2094743999999995,
"LogP": 0.9334399999999996,
"Molecular Weight": 326.35600000000005,
"QED": 0.670934835694264
} | C17H18N4O3 | ['[16*]c1cc(C)ccc1C', '[6*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C'] | [['[6*]C(=O)C[8*]', '[16*]c1cc(C)ccc1C', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']]] |
O=C(c1cccs1)N1CCC(c2nnc(C(F)(F)F)o2)CC1 | {
"ESOL (logS)": -5.041088800000001,
"LogP": 3.1697000000000015,
"Molecular Weight": 331.3190000000001,
"QED": 0.8479802889887714
} | C13H12F3N3O2S | ['[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])o1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Cc1nn2cccnc2c1C(=O)Nc1cnn(CC2CCCO2)c1 | {
"ESOL (logS)": -5.3447096,
"LogP": 1.66552,
"Molecular Weight": 326.3600000000001,
"QED": 0.7878838842766724
} | C16H18N6O2 | ['[16*]c1c(C)nn2cccnc12', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)nn2cccnc12', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cc1cccnc1NC(=O)COc1ccc(F)cc1Br | {
"ESOL (logS)": -6.7235624000000005,
"LogP": 3.309120000000002,
"Molecular Weight": 339.164,
"QED": 0.9298650275268329
} | C14H12BrFN2O2 | ['[14*]c1ncccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1Br'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1Br', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']]] |
CCCCCCCO[C@@H]1[C@@H](O)[C@@H](OCc2ccccc2)O[C@H](CC(C)C)[C@H]1OC | {
"ESOL (logS)": -14.561780800000005,
"LogP": 4.705700000000005,
"Molecular Weight": 408.5790000000002,
"QED": 0.4793108942595721
} | C24H40O5 | ['[4*]CCCCCCC', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@H](O)[C@@H]([15*])[C@@H]1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]CC(C)C', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@H](O)[C@@H]([15*])[C@@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@H](O)[C@@H]([15*])[C@@H]1[15*]', ['3', '15']], ['[3*]OC', '[13*][C@H]1O[C@H]([13*])[C@H](O)[C@@H]([15*])[C... |
Cc1cc(C)n(-c2ccc(SCC(=O)N3CCC(C)CC3)nn2)n1 | {
"ESOL (logS)": -6.202662600000001,
"LogP": 2.629740000000001,
"Molecular Weight": 345.4720000000001,
"QED": 0.797221327617462
} | C17H23N5OS | ['[9*]n1nc(C)cc1C', '[14*]c1ccc([14*])nn1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1nc(C)cc1C', '[14*]c1ccc([14*])nn1', ['9', '14']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']]] |
Cl.O=C(COc1ccc(F)cc1)NCCN1CCCC1 | {
"ESOL (logS)": -7.0513464,
"LogP": 1.8382999999999998,
"Molecular Weight": 302.77700000000016,
"QED": 0.8716579126917299
} | C14H20ClFN2O2 | ['Cl', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']]] |
O=C(Nn1c(SCc2cc(=O)n3ccccc3n2)nc2ccsc2c1=O)c1cccc(Br)c1 | {
"ESOL (logS)": -8.690526800000004,
"LogP": 3.904600000000003,
"Molecular Weight": 540.4240000000002,
"QED": 0.2683532383914713
} | C22H14BrN5O3S2 | ['[6*]C(=O)Nn1c([14*])nc2ccsc2c1=O', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cc(=O)n2ccccc2n1', '[16*]c1cccc(Br)c1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)Nn1c([14*])nc2ccsc2c1=O', '[16*]c1cccc(Br)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)n2ccccc2n1', ['8', '14']], ['[11*]S[11*]', '[6*]C(=O)Nn1c([14*])nc2ccsc2c1=O', ['11', '14']]] |
C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)c(C(N)=O)cn2C | {
"ESOL (logS)": -8.275420400000002,
"LogP": 3.3645000000000014,
"Molecular Weight": 366.4170000000001,
"QED": 0.7257221589488208
} | C21H22N2O4 | ['[16*]c1cc(C(=C)c2ccc3c(c2)c([16*])cn3C)cc([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1cc(C(=C)c2ccc3c(c2)c([16*])cn3C)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(C(=C)c2ccc3c(c2)c([16*])cn3C)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(C(=C)c2ccc3c(c2)c([16*])cn3C)cc([16*])c1[16*]', ['3', '16']], ['[6*]C(N)=O', '[16*]c1cc(C(=C)c2ccc3c(c2)c([16*])cn3C)cc([16*])c1[... |
CCn1c(C)cc(C(=O)N2CCN(c3ccccc3Cl)CC2)c1C | {
"ESOL (logS)": -6.363022000000002,
"LogP": 3.7406400000000026,
"Molecular Weight": 345.87400000000014,
"QED": 0.8473801609968747
} | C19H24ClN3O | ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']]] |
CCNC(=O)COc1cccc(NC(=O)NCc2cccc(C)c2)c1 | {
"ESOL (logS)": -8.5246688,
"LogP": 2.831620000000001,
"Molecular Weight": 341.41100000000006,
"QED": 0.7243948102028553
} | C19H23N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]'... |
CN1Cc2ccccc2C(c2ccccc2Cl)c2ccccc21 | {
"ESOL (logS)": -5.943077000000003,
"LogP": 5.470000000000004,
"Molecular Weight": 319.83500000000004,
"QED": 0.5745892059879641
} | C21H18ClN | ['CN1Cc2ccccc2C(c2ccccc2Cl)c2ccccc21'] | [] |
CC(=O)NC(C(=O)N(C)Cc1ccoc1C)C(C)C | {
"ESOL (logS)": -6.0027998,
"LogP": 1.7071199999999995,
"Molecular Weight": 266.34099999999995,
"QED": 0.882096073883283
} | C14H22N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccoc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']]] |
CSc1ccc([N+](=O)[O-])c(C(=O)N[C@@H]2CCCc3ccc(F)cc32)c1 | {
"ESOL (logS)": -7.390358000000003,
"LogP": 4.263200000000004,
"Molecular Weight": 360.41,
"QED": 0.5021881198563206
} | C18H17FN2O3S | ['[11*]SC', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', '[1*]C([6*])=O', '[5*]N[C@@H]1CCCc2ccc(F)cc21'] | [['[1*]C([6*])=O', '[5*]N[C@@H]1CCCc2ccc(F)cc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['6', '16']], ['[11*]SC', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['11', '16']]] |
CCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C | {
"ESOL (logS)": -18.144737600000006,
"LogP": 6.62340000000001,
"Molecular Weight": 584.838,
"QED": 0.11349633720040475
} | C36H56O6 | ['[7*]=CCCCCCC', '[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', '[15*][C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C'] | [['[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C', ['3', '15']], ['[7*]=CCCCCCC', '[1*]C(=O)CCCCCCCC=[7*]', ['7', '7']]] |
O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cccnc1Cl | {
"ESOL (logS)": -7.610779200000002,
"LogP": 3.950600000000003,
"Molecular Weight": 427.7260000000001,
"QED": 0.44867029887604515
} | C18H20BrClN2O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C12CC3CC(C1)CC(Br)(C3)C2', '[5*]N[5*]', '[16*]c1cccnc1Cl'] | [['[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*]c1cccnc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[15*]C12CC3CC(C1)CC(Br)(C3)C2', ['6', '15']]] |
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