smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccc1Cl | {
"ESOL (logS)": -8.241924800000003,
"LogP": 3.9665200000000027,
"Molecular Weight": 397.9060000000002,
"QED": 0.7083224942964566
} | C22H24ClN3O2 | ['[16*]c1ccc(Cl)c(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(C)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']]] |
Cc1cccc(NC(c2ccccn2)c2ccc3cccnc3c2O)c1 | {
"ESOL (logS)": -7.573318400000003,
"LogP": 4.845320000000004,
"Molecular Weight": 341.4140000000001,
"QED": 0.557227508851263
} | C22H19N3O | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[4*]C([8*])[8*]', '[14*]c1ccccn1', '[16*]c1ccc2cccnc2c1O'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[4*]C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc2cccnc2c1O', ['8', '16']]] |
O=C(Cn1c(=O)cnc2ccccc21)Nc1ccccc1N1CCOCC1 | {
"ESOL (logS)": -5.776545000000002,
"LogP": 1.8717999999999997,
"Molecular Weight": 364.40500000000026,
"QED": 0.7648619288190579
} | C20H20N4O3 | ['[1*]C(=O)C[8*]', '[9*]n1c(=O)cnc2ccccc21', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)cnc2ccccc21', ['8', '9']]] |
C[C@H](NC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O)[C@@H](C)C(=O)O | {
"ESOL (logS)": -8.3688714,
"LogP": 3.443380000000001,
"Molecular Weight": 405.41000000000014,
"QED": 0.5719834917401159
} | C22H19N3O5 | ['[4*][C@@H](C)[C@@H](C)C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(C#N)c2cc([16*])ccc2c1O', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc(C#N)c2cc([16*])ccc2c1O', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*][C@@H](C)[C@@H](C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C#N)c2cc([16*])ccc2c1O', ['6', '14']]] |
COc1ccccc1CC(=O)NC1CCN(C(=O)OC(C)(C)C)C1 | {
"ESOL (logS)": -6.0322582,
"LogP": 2.3632999999999997,
"Molecular Weight": 334.4160000000001,
"QED": 0.9177429370820468
} | C18H26N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*... |
COc1cccc(C(=O)N2CCC3(CCCN(CC4CC4)C3=O)C2)c1 | {
"ESOL (logS)": -6.337858800000001,
"LogP": 2.5599000000000007,
"Molecular Weight": 342.4390000000001,
"QED": 0.8448989002663755
} | C20H26N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC2(CCCN([10*])C2=O)C1', '[8*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['8', '10']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1cc(C(=O)N2CCC(=O)CC2)c(OC)cc1C | {
"ESOL (logS)": -4.6602955999999995,
"LogP": 1.81732,
"Molecular Weight": 277.32,
"QED": 0.8453249457875521
} | C15H19NO4 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N1CCC(=O)CC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCC(=O)CC1', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']]] |
COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CCC(C)=O)CC3 | {
"ESOL (logS)": -6.983902600000001,
"LogP": 3.732700000000003,
"Molecular Weight": 327.4680000000001,
"QED": 0.8437045559949176
} | C21H29NO2 | ['[3*]OC', '[5*]N1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc([16*])cc13', '[4*]CCC(C)=O'] | [['[3*]OC', '[5*]N1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc([16*])cc13', ['3', '16']], ['[4*]CCC(C)=O', '[5*]N1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc([16*])cc13', ['4', '5']]] |
CCCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)c(CC)s1 | {
"ESOL (logS)": -12.321171600000003,
"LogP": 6.579000000000005,
"Molecular Weight": 442.9680000000002,
"QED": 0.42736685979577566
} | C23H23ClN2O3S | ['[1*]C(=O)CCCC', '[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc(Cl)cc1', '[8*]CC'] | [['[1*]C(=O)CCCC', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1... |
CCN(CC)C1(C#N)CCCOc2c(C)cccc21 | {
"ESOL (logS)": -5.497692000000001,
"LogP": 3.2283000000000017,
"Molecular Weight": 258.365,
"QED": 0.8348231747014213
} | C16H22N2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C1(C#N)CCCOc2c(C)cccc21'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C1(C#N)CCCOc2c(C)cccc21', '[5*]N([5*])[5*]', ['4', '5']]] |
COc1ccc(C2=NOC(C(=O)NCc3cccnc3)C2)cc1OC | {
"ESOL (logS)": -7.1366414,
"LogP": 1.9082,
"Molecular Weight": 341.36700000000013,
"QED": 0.8677955865475839
} | C18H19N3O4 | ['[3*]OC', '[13*]C1CC(c2ccc([16*])c([16*])c2)=NO1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*]C1CC(c2ccc([16*])c([16*])c2)=NO1', ['3', '16']], ['[3*]OC', '[13*]C1CC(c2ccc([16*])c([16*])c2)=NO1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CC(c2ccc([16*])c([16*])c2)=NO1', ['6', '13']], ['[4*]C[8*]', '[16*]c1cccnc1',... |
N[C@@H](CC(=O)NC1(c2nc3ccc(OCC(=O)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F | {
"ESOL (logS)": -13.558147400000003,
"LogP": -0.8752999999999962,
"Molecular Weight": 734.772,
"QED": 0.08891849361933171
} | C30H37F3N4O10S2 | ['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N[5*]', '[15*]C1([15*])CCS(=O)(=O)CC1', '[14*]c1nc2ccc([16*])cc2s1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO', '[16*]c1cc(F)c(F)cc1F'] | [['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[15*]C1([15*])CCS(=O)(=O)CC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO', '[5*]N[5*]', ... |
Cc1ccc2nc(C)c(C(=O)NCCOc3ccncc3)n2c1 | {
"ESOL (logS)": -6.4258256000000005,
"LogP": 2.15494,
"Molecular Weight": 310.357,
"QED": 0.733263496515249
} | C17H18N4O2 | ['[14*]c1c(C)nc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccncc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c(C)nc2ccc(C)cn12', ['6', '14']]] |
COC(=O)c1cccc(CCNC(=O)Cn2nc(C)c(Cl)c2C)c1 | {
"ESOL (logS)": -7.5011408,
"LogP": 2.29884,
"Molecular Weight": 349.8180000000001,
"QED": 0.8120377460055588
} | C17H20ClN3O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc(C)c(Cl)c1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c(Cl)c1C', ['8', '9']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCOC(=O)CSc1nc(-c2ccc(Cl)cc2)c[nH]1 | {
"ESOL (logS)": -7.182768800000002,
"LogP": 3.3853000000000018,
"Molecular Weight": 296.779,
"QED": 0.6786303830631781
} | C13H13ClN2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1c[nH]c([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1c[nH]c([14*])n1', ['11', '14']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COc1cccc(CNCCSc2nnnn2C)c1 | {
"ESOL (logS)": -6.9174657999999996,
"LogP": 1.1005999999999996,
"Molecular Weight": 279.369,
"QED": 0.6046511368455956
} | C12H17N5OS | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nnnn1C'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
CCCCCCCC1=Cc2ccccc2C(CC(=O)c2ccccc2)N1C(=O)OC | {
"ESOL (logS)": -13.090318600000005,
"LogP": 6.784100000000008,
"Molecular Weight": 405.5380000000001,
"QED": 0.3409570303572632
} | C26H31NO3 | ['[5*]N1C(CCCCCCC)=Cc2ccccc2C1CC([6*])=O', '[16*]c1ccccc1', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C(CCCCCCC)=Cc2ccccc2C1CC([6*])=O', ['1', '5']], ['[5*]N1C(CCCCCCC)=Cc2ccccc2C1CC([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CC(=O)NCCO[C@H]([C@H](O)CO)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.528100200000006,
"LogP": -2.9917999999999925,
"Molecular Weight": 531.4410000000003,
"QED": 0.07974252537874196
} | C18H28F3N5O10 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*][C@@H]([8*])[C@H](O)CO', '[13*][C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1[15*]', '[5*]N[5*]', '[1*]C(C)=O', 'O=C(O)C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*][C@@H]([8*])[C@H](O)CO', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1[15*]', ['5', '15']], ['[4*][C@@H]([8*]... |
COC(=O)c1cc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(C(=O)OC)c4)cc3)cc2)ccc1O | {
"ESOL (logS)": -10.630111600000003,
"LogP": 4.842600000000004,
"Molecular Weight": 540.5280000000002,
"QED": 0.19197907988848273
} | C30H24N2O8 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*]... |
COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(c2cccc(C)c2)C(C)C1 | {
"ESOL (logS)": -8.700395400000003,
"LogP": 3.420720000000002,
"Molecular Weight": 450.53900000000027,
"QED": 0.5599039373685369
} | C25H30N4O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])C(C)C1', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])C(C)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', ['5', '16']], ['[5*]N1CCN([5*])C(C)C1', '[16*]c1cccc(C)c1', ['5... |
CC1Sc2ccc(C(=O)Cn3cccn3)cc2NC1=O | {
"ESOL (logS)": -4.8307138,
"LogP": 2.1986999999999997,
"Molecular Weight": 287.344,
"QED": 0.8790040640283918
} | C14H13N3O2S | ['[16*]c1ccc2c(c1)NC(=O)C(C)S2', '[6*]C(=O)C[8*]', '[9*]n1cccn1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc2c(c1)NC(=O)C(C)S2', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cccn1', ['8', '9']]] |
CN(Cc1ccc(C#N)cc1)C1CCN(c2c(F)cccc2F)C1=O | {
"ESOL (logS)": -6.654919600000001,
"LogP": 3.073780000000002,
"Molecular Weight": 341.36100000000005,
"QED": 0.8585969909473505
} | C19H17F2N3O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[10*]N1CCC([15*])C1=O', '[16*]c1c(F)cccc1F'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[10*]N1CCC([15*])C1=O', '[16*]c1c(F)cccc1F', ['10', '16']]] |
CC(C)(C)C(=O)Nc1nc(Nc2ccc(F)c(C(F)(F)F)c2)c2cc(CCc3ccccn3)[nH]c2n1 | {
"ESOL (logS)": -10.650346000000003,
"LogP": 6.024200000000005,
"Molecular Weight": 500.50000000000017,
"QED": 0.28135692547203395
} | C25H24F4N6O | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[14*]c1nc([14*])c2cc([14*])[nH]c2n1', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F', '[8*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc([14*])[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc([14*])[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[8*]CC[8*]', '[14*]c1nc([14*])c2cc([14*])[nH]c2n1', ['8', '14']], ['[8*]CC[8*]',... |
CCOc1ccc(C2CC(=O)CC(=O)C2)c(OCC)c1 | {
"ESOL (logS)": -6.8097694,
"LogP": 2.8897000000000013,
"Molecular Weight": 276.33199999999994,
"QED": 0.7759138529699298
} | C16H20O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[15*]C1CC(=O)CC(=O)C1', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['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', '16']], ['[15*]C1CC(=O)CC(=O)C1', '[16*]c1ccc([16*])c([16*])c1', ['15', '16']]] |
O=S(=O)(c1ccc(F)cc1F)N1CCCCC1C1OCCO1 | {
"ESOL (logS)": -5.0477742,
"LogP": 1.8809000000000002,
"Molecular Weight": 333.35600000000005,
"QED": 0.8474804050330748
} | C14H17F2NO4S | ['[12*]S(=O)(=O)c1ccc(F)cc1F', '[5*]N1CCCCC1C1OCCO1'] | [['[5*]N1CCCCC1C1OCCO1', '[12*]S(=O)(=O)c1ccc(F)cc1F', ['5', '12']]] |
N=C1NC(c2cccc(-c3cccnc3)c2)(c2cccc(-c3cccnc3)c2)C(=O)N1C1CCCCC1 | {
"ESOL (logS)": -9.791849500000005,
"LogP": 5.753470000000005,
"Molecular Weight": 487.60700000000037,
"QED": 0.3753545967605032
} | C31H29N5O | ['[10*]N1C(=N)NC([13*])([13*])C1=O', '[16*]c1cccc([16*])c1', '[16*]c1cccnc1', '[16*]c1cccc([16*])c1', '[16*]c1cccnc1', '[15*]C1CCCCC1'] | [['[10*]N1C(=N)NC([13*])([13*])C1=O', '[15*]C1CCCCC1', ['10', '15']], ['[10*]N1C(=N)NC([13*])([13*])C1=O', '[16*]c1cccc([16*])c1', ['13', '16']], ['[10*]N1C(=N)NC([13*])([13*])C1=O', '[16*]c1cccc([16*])c1', ['13', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cccnc1', ['16', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cccnc1',... |
Fc1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1F | {
"ESOL (logS)": -6.201516400000001,
"LogP": 4.792500000000001,
"Molecular Weight": 332.297,
"QED": 0.6105425504815006
} | C14H9F5N2S | ['[16*]c1ccc(F)c(F)c1', '[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[5*]NC(=S)N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCc1c(C)nc(O)c(N(C)C)c1C(=O)c1cccc(N(CC)CC)c1 | {
"ESOL (logS)": -9.222757000000001,
"LogP": 3.8012200000000025,
"Molecular Weight": 355.48200000000014,
"QED": 0.7657194956774079
} | C21H29N3O2 | ['[8*]CC', '[16*]c1c(C)nc(O)c([16*])c1[16*]', '[5*]N(C)C', '[6*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1c(C)nc(O)c([16*])c1[16*]', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1c(C)nc(O)c([16*])c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6... |
COCC(=O)Nc1ccc(-n2ncc3ccccc32)cc1 | {
"ESOL (logS)": -5.8587050000000005,
"LogP": 2.6104000000000003,
"Molecular Weight": 281.315,
"QED": 0.7994391235965795
} | C16H15N3O2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ncc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1ncc2ccccc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1ccc(/N=C2\SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1C | {
"ESOL (logS)": -7.938929800000003,
"LogP": 3.6137400000000026,
"Molecular Weight": 395.5280000000002,
"QED": 0.841188893413729
} | C22H25N3O2S | ['[13*]C1CC(=O)N(C)/C(=N/c2ccc(C)c(C)c2)S1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CC(=O)N(C)/C(=N/c2ccc(C)c(C)c2)S1', ['6', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(Br)cc1CNc1cc(C(N)=O)ccn1 | {
"ESOL (logS)": -6.8435028,
"LogP": 2.5637,
"Molecular Weight": 336.1890000000001,
"QED": 0.8797485085084634
} | C14H14BrN3O2 | ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1[16*]', ['8', '16']]] |
COc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(C(C)=O)cc2)c1 | {
"ESOL (logS)": -9.436416600000001,
"LogP": 2.795300000000001,
"Molecular Weight": 383.4480000000001,
"QED": 0.6846391053473636
} | C21H25N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(... |
Cc1cccc2c(=O)n(CCC(=O)OC(C)(C)C)cnc12 | {
"ESOL (logS)": -5.052885,
"LogP": 2.43672,
"Molecular Weight": 288.347,
"QED": 0.8138435958990935
} | C16H20N2O3 | ['[9*]n1cnc2c(C)cccc2c1=O', '[1*]C(=O)CC[8*]', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2c(C)cccc2c1=O', ['8', '9']]] |
CC(=O)c1cc2c(cc1NC(=O)Cc1ccc(F)cc1)OCO2 | {
"ESOL (logS)": -6.275926000000001,
"LogP": 2.938200000000001,
"Molecular Weight": 315.3,
"QED": 0.8811413387569486
} | C17H14FNO4 | ['[6*]C(C)=O', '[16*]c1cc2c(cc1[16*])OCO2', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1[16*])OCO2', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cc2c(cc1[16*])OCO2', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc(NC(=O)CC[S+](C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1 | {
"ESOL (logS)": -7.615788400000002,
"LogP": 3.100640000000002,
"Molecular Weight": 395.5460000000001,
"QED": 0.6224933171943722
} | C19H25NO4S2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)CC[S+](C)C', 'Cc1ccc(S(=O)(=O)[O-])cc1'] | [['[1*]C(=O)CC[S+](C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
C[C@H](NC(=O)c1c(CN2CCC(N3CCOCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1 | {
"ESOL (logS)": -12.586912200000004,
"LogP": 6.708200000000007,
"Molecular Weight": 602.7010000000001,
"QED": 0.25500892267686787
} | C35H37F3N4O2 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccccc2c([16*])c1[16*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N1CCOCC1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCOCC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2c([16*])c1[16*]', ['6', '16']], ['[4*][C@H]([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[4*... |
N#Cc1ccc(S(=O)(=O)NCc2ccco2)cc1 | {
"ESOL (logS)": -5.1229594,
"LogP": 1.62978,
"Molecular Weight": 262.28999999999996,
"QED": 0.9072803280529879
} | C12H10N2O3S | ['[12*]S(=O)(=O)c1ccc(C#N)cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C#N)cc1', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCn1cnnc1C1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 | {
"ESOL (logS)": -6.280687400000001,
"LogP": 2.7280000000000006,
"Molecular Weight": 337.4270000000001,
"QED": 0.795863930053742
} | C19H23N5O | ['[8*]CC', '[9*]n1cnnc1[14*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[9*]n1cnnc1[14*]', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CCN(C)S(=O)(=O)N1CCCC1CC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -7.415557799999998,
"LogP": 2.0594,
"Molecular Weight": 328.40899999999993,
"QED": 0.7511924267280028
} | C15H21FN2O3S | ['[4*]CC', '[5*]N(C)S(=O)(=O)N1CCCC1[13*]', '[6*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]CC', '[5*]N(C)S(=O)(=O)N1CCCC1[13*]', ['4', '5']], ['[6*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[5*]N(C)S(=O)(=O)N1CCCC1[13*]', ['8', '13']]] |
O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2O)CC1 | {
"ESOL (logS)": -6.108050200000001,
"LogP": 2.2236000000000002,
"Molecular Weight": 371.4810000000001,
"QED": 0.8225374883749519
} | C21H29N3O3 | ['[10*]N1C(=O)CC2(CCCC2)CC1=O', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', ['5', '16']], ['[4*]CC[8*]', '[10*]N1C(=O)CC2(CCCC2)CC1=O', ['8', '10']]] |
COc1ccc(C(C)=O)cc1COC(=O)c1cc(Cl)c[nH]1 | {
"ESOL (logS)": -7.1568136,
"LogP": 3.2363000000000017,
"Molecular Weight": 307.73299999999995,
"QED": 0.6799033032618187
} | C15H14ClNO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCS(=O)(=O)N1CCC(C(=O)OCC2CC=CCC2C)CC1 | {
"ESOL (logS)": -6.700632400000001,
"LogP": 2.1936,
"Molecular Weight": 329.4620000000001,
"QED": 0.5728208632167372
} | C16H27NO4S | ['[12*]S(=O)(=O)CC', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC=CCC1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC=CCC1C', ['8', '15']]] |
Cc1ccc(C(=O)N(C)C)cc1NC(=O)N(C)CCOCC1CC1 | {
"ESOL (logS)": -8.453164000000001,
"LogP": 2.5871200000000005,
"Molecular Weight": 333.4320000000002,
"QED": 0.7802807164398384
} | C18H27N3O3 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1... |
Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(Cl)cccc2c1=O | {
"ESOL (logS)": -8.800291000000001,
"LogP": 3.456800000000002,
"Molecular Weight": 462.98500000000024,
"QED": 0.34893294519624535
} | C25H27ClN6O | ['[14*]c1nc2c(Cl)cccc2c(=O)n1N', '[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccc2ccccc2n1'] | [['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[4*]CCCC[8*]', '[14*]c1nc2c(Cl)cccc2c(=O)n1N', ['8', '14']]] |
COC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2cc(C(F)(F)F)ccc2[nH]1)C[C@H]3CCl | {
"ESOL (logS)": -7.887578600000001,
"LogP": 5.1430000000000025,
"Molecular Weight": 491.8530000000002,
"QED": 0.27274700608784896
} | C23H17ClF3N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1C[C@@H](CCl)c2c1cc(O)c1[nH]c([14*])cc21', '[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1C[C@@H](CCl)c2c1cc(O)c1[nH]c([14*])cc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H](CCl)c2c1cc(O)c1[nH]c([14*])cc21', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cc2cc([16*])ccc2[nH]1', ['8'... |
COc1cccc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1 | {
"ESOL (logS)": -7.185514000000001,
"LogP": 2.624720000000001,
"Molecular Weight": 406.4420000000002,
"QED": 0.7057272430116049
} | C22H22N4O4 | ['[3*]OC', '[13*]C1CC(c2cccc([16*])c2)=NO1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*]C1CC(c2cccc([16*])c2)=NO1', ['3', '16']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CC(c2cccc([16*])c2)=NO1', ['6', '13']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']]] |
COc1cc(NC2=C(Cl)C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc(OC)c1 | {
"ESOL (logS)": -8.443673000000002,
"LogP": 2.9373200000000006,
"Molecular Weight": 468.8970000000002,
"QED": 0.5588520238795379
} | C23H21ClN4O5 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]NC1=C(Cl)C(=O)N([10*])C1=O', '[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]NC1=C(Cl)C(=O)N([10*])C1=O', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']], ['[5*]NC1=C(Cl)C(=O)N([10*])C1=O', '[9*]n1c(=O)c([16*])c(C)n1C', ... |
COCCN(Cc1ccc2c(c1)OCO2)C(=O)CC1CCCC1 | {
"ESOL (logS)": -8.607764200000002,
"LogP": 2.970600000000002,
"Molecular Weight": 319.4010000000001,
"QED": 0.77506762996635
} | C18H25NO4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[1*]C(=O)C[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
O=C(NCC(c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1ccccc1F | {
"ESOL (logS)": -7.732149000000002,
"LogP": 3.2730000000000015,
"Molecular Weight": 407.4450000000001,
"QED": 0.6369086753608444
} | C23H22FN3O3 | ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1ccco1', '[5*]N1CCc2ccccc2C1', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[4*]CC([4*])[8*]', '[14*]c1ccco1', ['8', '14']]] |
CNC(=O)NCC(=O)NC(C#N)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -5.368058400000001,
"LogP": 1.6032800000000007,
"Molecular Weight": 315.1600000000001,
"QED": 0.7875671334585511
} | C12H12Cl2N4O2 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C#N', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]NC', ['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*])C#N', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
C=CCC(=O)OCc1cc2c(cc1Br)OCO2 | {
"ESOL (logS)": -6.152717000000001,
"LogP": 2.7971000000000013,
"Molecular Weight": 299.12000000000006,
"QED": 0.633266187540287
} | C12H11BrO4 | ['[1*]C(=O)CC=C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc2c(cc1Br)OCO2'] | [['[1*]C(=O)CC=C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1cc2c(cc1Br)OCO2', ['8', '16']]] |
CC(=O)Nc1cc2cc(Cl)cc(Br)c2oc1=O | {
"ESOL (logS)": -4.273934600000001,
"LogP": 3.167300000000001,
"Molecular Weight": 316.53800000000007,
"QED": 0.8221264116409817
} | C11H7BrClNO3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cc2cc(Cl)cc(Br)c2oc1=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2cc(Cl)cc(Br)c2oc1=O', ['5', '16']]] |
CCc1cccc(C)c1NC(=O)COc1cccc(C(C)=O)c1 | {
"ESOL (logS)": -8.3263998,
"LogP": 3.7775200000000027,
"Molecular Weight": 311.38100000000003,
"QED": 0.8260602620045516
} | C19H21NO3 | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=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*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
Cc1ccc(C(=O)N2CCCC(c3nc(O)c4nnn(Cc5ccccc5)c4n3)C2)cc1 | {
"ESOL (logS)": -7.009829800000002,
"LogP": 3.303420000000002,
"Molecular Weight": 428.49600000000015,
"QED": 0.5356831836704943
} | C24H24N6O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[9*]n1nnc2c(O)nc([14*])nc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1nnc2c(O)nc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nnc2c(O)nc([14*])nc21', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
COC(=O)Cc1cc(C)nc2c(F)c(F)c(F)cc12 | {
"ESOL (logS)": -4.477069,
"LogP": 2.676020000000001,
"Molecular Weight": 269.222,
"QED": 0.6212284777738855
} | C13H10F3NO2 | ['[3*]OC', '[1*]C(=O)C[8*]', '[16*]c1cc(C)nc2c(F)c(F)c(F)cc12'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[16*]c1cc(C)nc2c(F)c(F)c(F)cc12', ['8', '16']]] |
Cc1ccc(C(=O)N2CCC(=O)N(CC3CC3)CC2)s1 | {
"ESOL (logS)": -5.0237473999999995,
"LogP": 2.14102,
"Molecular Weight": 292.404,
"QED": 0.8561770151930151
} | C15H20N2O2S | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[5*]N1CCC(=O)N([10*])CC1', '[8*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(=O)N([10*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCC(=O)N([10*])CC1', ['8', '10']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cn1ncc(C(=O)N2C3CCC2C(COc2ccccn2)C3)c1-c1ccccc1 | {
"ESOL (logS)": -7.857666200000002,
"LogP": 3.5542000000000025,
"Molecular Weight": 388.4710000000001,
"QED": 0.6706222778314683
} | C23H24N4O2 | ['[14*]c1c([16*])cnn1C', '[1*]C([6*])=O', '[5*]N1C2CCC1C([15*])C2', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1C2CCC1C([15*])C2', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '16']], ['[4*]C[8*]', '[5*]N1C2CCC1C([15*])C2', ['8', '15']], ['[14*]c1c([16*])cnn1C', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(CNC(=O)c2cc(F)cc3[nH]cnc23)cn1 | {
"ESOL (logS)": -5.548244599999999,
"LogP": 2.0355999999999996,
"Molecular Weight": 300.293,
"QED": 0.7724172162417936
} | C15H13FN4O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc2[nH]cnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc2[nH]cnc12', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CCc1cc(C(=O)N2CCN(CC(=O)NC(C)CC)CC2)[nH]n1 | {
"ESOL (logS)": -6.282933,
"LogP": 0.6446000000000007,
"Molecular Weight": 321.42500000000007,
"QED": 0.8057361570667518
} | C16H27N5O2 | ['[8*]CC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)CC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
CCCCCOc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1OC | {
"ESOL (logS)": -11.799342800000003,
"LogP": 3.940100000000002,
"Molecular Weight": 409.5290000000002,
"QED": 0.3562632724656049
} | C19H23NO5S2 | ['[4*]CCCCC', '[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1SC(=S)N([10*])C1=O', '[8*]CCC(=O)O', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1SC(=S)N([10*])C1=O', ['7', '7']], ['[8*]CCC(=O)O', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']]] |
Cc1csc(CNC(=O)[C@@H]2C[C@H]2C)n1 | {
"ESOL (logS)": -4.185816,
"LogP": 1.7237200000000001,
"Molecular Weight": 210.302,
"QED": 0.825096564608072
} | C10H14N2OS | ['[14*]c1nc(C)cs1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1C[C@H]1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@H]1C', ['6', '15']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']]] |
Cc1cc(C)n(CCNC(=O)c2ccc(C3CCCO3)s2)c(=O)n1 | {
"ESOL (logS)": -6.6201062,
"LogP": 2.2031400000000003,
"Molecular Weight": 347.44000000000005,
"QED": 0.8998537531071458
} | C17H21N3O3S | ['[9*]n1c(C)cc(C)nc1=O', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[4*]CC[8*]', '[9*]n1c(C)cc(C)nc1=O', ['8', '9']], ['[13*]C1CCCO1', '[14*]c1ccc([14*])s1', ['13', '14']]] |
Cc1cccc2[nH]cc(CC(=O)N3CCC(Nc4cccnc4)CC3)c12 | {
"ESOL (logS)": -6.846049600000002,
"LogP": 3.5169200000000016,
"Molecular Weight": 348.4500000000001,
"QED": 0.7583096879390199
} | C21H24N4O | ['[16*]c1c[nH]c2cccc(C)c12', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2cccc(C)c12', ['8', '16']]] |
CC(C)(CNC(=O)Cc1cccc(OCC#N)c1)c1ccncc1 | {
"ESOL (logS)": -8.3459576,
"LogP": 2.6204800000000006,
"Molecular Weight": 323.396,
"QED": 0.8496922179490212
} | C19H21N3O2 | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC#N', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCN(CCO)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1 | {
"ESOL (logS)": -5.2612828,
"LogP": 1.4742999999999993,
"Molecular Weight": 300.39900000000006,
"QED": 0.8534109307098773
} | C15H28N2O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ... |
CCOP(=O)(SC(C)CC)N1C(=O)CCC1=O | {
"ESOL (logS)": -7.4530186,
"LogP": 2.811700000000001,
"Molecular Weight": 279.298,
"QED": 0.55231141622556
} | C10H18NO4PS | ['[4*]CC', '[3*]OP(=O)(S[11*])N1C(=O)CCC1=O', '[4*]C(C)CC'] | [['[3*]OP(=O)(S[11*])N1C(=O)CCC1=O', '[4*]CC', ['3', '4']], ['[4*]C(C)CC', '[3*]OP(=O)(S[11*])N1C(=O)CCC1=O', ['4', '11']]] |
C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1 | {
"ESOL (logS)": -6.130579800000001,
"LogP": 2.7977000000000007,
"Molecular Weight": 327.4240000000001,
"QED": 0.8078931457737033
} | C20H25NO3 | ['[4*][C@H](C)[C@@H]([8*])O', '[16*]c1ccc(O)cc1', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1'] | [['[4*][C@H](C)[C@@H]([8*])O', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[4*][C@H](C)[C@@H]([8*])O', '[16*]c1ccc(O)cc1', ['8', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1', ['15', '16']]] |
COC(=O)c1ccnc2c(SSc3cccc4c(C(=O)OC)ccnc34)cccc12 | {
"ESOL (logS)": -8.966414800000003,
"LogP": 5.155600000000003,
"Molecular Weight": 436.51400000000024,
"QED": 0.3137215777134184
} | C22H16N2O4S2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccnc2c([16*])cccc12', '[11*]SS[11*]', '[16*]c1ccnc2c([16*])cccc12', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccnc2c([16*])cccc12', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccnc2c([16*])cccc12', ['6', '16']], ['[11*]SS[11*]', '[16*]c1ccnc2c([16*])cccc12', ['11', '16']], ['[11*]SS[11*]', '[16*]c1ccnc2c([16*])cccc12', ['11... |
CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2C3=C[C@](C)(CO)CC[C@]3(C)CC[C@]21C | {
"ESOL (logS)": -7.744599400000008,
"LogP": 7.34950000000001,
"Molecular Weight": 440.71200000000033,
"QED": 0.43275471150546074
} | C30H48O2 | ['[15*][C@@]1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1', '[8*]CO'] | [['[8*]CO', '[15*][C@@]1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1', ['8', '15']]] |
Cc1cc(CNC(=O)CCc2ccc(Cl)cc2)c(C)o1 | {
"ESOL (logS)": -7.544292800000001,
"LogP": 3.798840000000002,
"Molecular Weight": 291.7780000000001,
"QED": 0.9102822326500033
} | C16H18ClNO2 | ['[16*]c1cc(C)oc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)(C)C1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CCN1 | {
"ESOL (logS)": -7.505909400000003,
"LogP": 3.9597000000000024,
"Molecular Weight": 420.5320000000002,
"QED": 0.6702720772441138
} | C25H29FN4O | ['[8*]C(C)(C)C', '[5*]N1CCNC([13*])C1', '[4*]C[8*]', '[14*]c1cc([16*])c2ccc([16*])cc2n1', '[16*]c1ccc(F)cc1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N1CCNC([13*])C1', ['4', '5']], ['[6*]C(N)=O', '[14*]c1cc([16*])c2ccc([16*])cc2n1', ['6', '14']], ['[8*]C(C)(C)C', '[5*]N1CCNC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[14*]c1cc([16*])c2ccc([16*])cc2n1', ['8', '16']], ['[14*]c1cc([16*])c2ccc([16*])cc2n1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
CCN=C(S)NNC(=O)c1c(Cl)c(C)nn1C | {
"ESOL (logS)": -3.1486155999999994,
"LogP": 0.9220199999999998,
"Molecular Weight": 275.765,
"QED": 0.3253282488849893
} | C9H14ClN5OS | ['[6*]C(=O)NNC(S)=NCC', '[14*]c1c(Cl)c(C)nn1C'] | [['[6*]C(=O)NNC(S)=NCC', '[14*]c1c(Cl)c(C)nn1C', ['6', '14']]] |
Cc1cccc(CNCC(C)(C)N2CCOCC2)c1 | {
"ESOL (logS)": -6.285976,
"LogP": 2.1954200000000004,
"Molecular Weight": 262.39699999999993,
"QED": 0.8801722960110572
} | C16H26N2O | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC([4*])(C)C', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
O=C(NCCC1CCCO1)c1occc1-c1ccccc1 | {
"ESOL (logS)": -7.089791600000002,
"LogP": 3.2455000000000025,
"Molecular Weight": 285.343,
"QED": 0.9171405652424257
} | C17H19NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[13*]C1CCCO1', '[14*]c1occc1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1occc1[16*]', ['6', '14']], ['[4*]CC[8*]', '[13*]C1CCCO1', ['8', '13']], ['[14*]c1occc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
Cc1cccc(C(=O)NCCCN(C(C)C)S(C)(=O)=O)n1 | {
"ESOL (logS)": -7.3765722,
"LogP": 1.17992,
"Molecular Weight": 313.42300000000006,
"QED": 0.7666772401597336
} | C14H23N3O3S | ['[14*]c1cccc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[4*]C(C)C', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']]] |
COC(=O)c1cc2c(cc1O)[nH]c1cc(OC)ccc12 | {
"ESOL (logS)": -4.383683400000001,
"LogP": 2.8219000000000003,
"Molecular Weight": 271.272,
"QED": 0.7029452566268802
} | C15H13NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)[nH]c1cc(O)c([16*])cc12', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc2c(c1)[nH]c1cc(O)c([16*])cc12', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)[nH]c1cc(O)c([16*])cc12', ['6', '16']]] |
Cc1nn(-c2ccccc2)c(NS(=O)(=O)c2cccc(CN3CCOCC3)c2)c1C(=O)N[C@@H](C)C(C)(C)C | {
"ESOL (logS)": -11.018368000000004,
"LogP": 3.9781200000000023,
"Molecular Weight": 539.7020000000003,
"QED": 0.44873313369478063
} | C28H37N5O4S | ['[9*]n1nc(C)c([16*])c1[14*]', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCOCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C)C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*][C@@H](C)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1[14*]', ['6', '16']],... |
Cc1ccc(N2CCOCC2)cc1N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1=O | {
"ESOL (logS)": -6.861044600000001,
"LogP": 3.6274200000000025,
"Molecular Weight": 448.3500000000002,
"QED": 0.7200572155751304
} | C22H23Cl2N3O3 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N1CCOCC1', '[5*]N1CCN([10*])C(=O)C1', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[5*]N1CCOCC1', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl', ['6', '16']], ['[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccc(C)c([16*])c1', ['10', '16']]] |
O=C(/C=C/c1ccc(O)c(O)c1)OCCCCOC(=O)/C=C/c1ccc(O)c(O)c1 | {
"ESOL (logS)": -10.231728000000002,
"LogP": 3.1022000000000034,
"Molecular Weight": 414.4100000000001,
"QED": 0.21286929738973864
} | C22H22O8 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', '[3*]O[3*]', '[4*]CCCC[4*]', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']]] |
COc1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1 | {
"ESOL (logS)": -6.803319,
"LogP": 2.6986000000000008,
"Molecular Weight": 305.35499999999996,
"QED": 0.8620531874554105
} | C15H15NO4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(NS(C)(=O)=O)nc4)c3)CC2)=C(c2ccc(Cl)cc2)C1 | {
"ESOL (logS)": -20.360230400000006,
"LogP": 7.5501000000000085,
"Molecular Weight": 922.527,
"QED": 0.07801414745241525
} | C44H52ClN7O9S2 | ['[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOCC1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O... |
CS(=O)(=O)N1CCCC(c2nccnc2Oc2cccnc2)C1 | {
"ESOL (logS)": -5.613113200000001,
"LogP": 1.8028999999999997,
"Molecular Weight": 334.40100000000007,
"QED": 0.8474308929354553
} | C15H18N4O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCCC([15*])C1', '[14*]c1nccnc1[14*]', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[3*]O[3*]', '[14*]c1nccnc1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[14*]c1nccnc1[14*]', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
O=C1C2ON(c3ccccc3)C(c3ccccc3F)C2C(=O)N1c1ccccc1 | {
"ESOL (logS)": -6.6464516000000025,
"LogP": 3.876800000000003,
"Molecular Weight": 388.39800000000014,
"QED": 0.6393177296796589
} | C23H17FN2O3 | ['[10*]N1C(=O)C2ON(c3ccccc3)C([13*])C2C1=O', '[16*]c1ccccc1F', '[16*]c1ccccc1'] | [['[10*]N1C(=O)C2ON(c3ccccc3)C([13*])C2C1=O', '[16*]c1ccccc1', ['10', '16']], ['[10*]N1C(=O)C2ON(c3ccccc3)C([13*])C2C1=O', '[16*]c1ccccc1F', ['13', '16']]] |
Cc1cc(C(=O)Nc2nc(-c3ccccc3)cs2)c(C)o1 | {
"ESOL (logS)": -6.271386600000001,
"LogP": 4.272240000000003,
"Molecular Weight": 298.3670000000001,
"QED": 0.7851852233398187
} | C16H14N2O2S | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
[H]N=c1n(CCC)c2ccccc2n1CCOc1ccc(OC)cc1 | {
"ESOL (logS)": -8.796072500000001,
"LogP": 3.419870000000002,
"Molecular Weight": 325.41200000000003,
"QED": 0.7234729552659188
} | C19H23N3O2 | ['[9*]n1c(=N)n([9*])c2ccccc21', '[8*]CCC', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCC', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']]] |
Cc1ccc(S(=O)(=O)C(C)C(=O)c2ccc3c(c2)OCCO3)cc1 | {
"ESOL (logS)": -6.3888364000000015,
"LogP": 2.811320000000001,
"Molecular Weight": 346.4040000000001,
"QED": 0.7963737481300719
} | C18H18O5S | ['[6*]C(=O)C(C)S(=O)(=O)c1ccc(C)cc1', '[16*]c1ccc2c(c1)OCCO2'] | [['[6*]C(=O)C(C)S(=O)(=O)c1ccc(C)cc1', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
Cc1nc(NCCCn2nnc3ccccc32)c2c(C)noc2n1 | {
"ESOL (logS)": -6.514202200000001,
"LogP": 2.48154,
"Molecular Weight": 323.36000000000007,
"QED": 0.563694207966964
} | C16H17N7O | ['[14*]c1nc(C)nc2onc(C)c12', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1nnc2ccccc21'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)nc2onc(C)c12', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1nnc2ccccc21', ['8', '9']]] |
CCN1CCC(=O)N(c2ccccc2C(C)C)C1=S | {
"ESOL (logS)": -5.628416000000001,
"LogP": 3.153500000000002,
"Molecular Weight": 276.40500000000003,
"QED": 0.7923719885111913
} | C15H20N2OS | ['[4*]CC', '[5*]N1CCC(=O)N([10*])C1=S', '[16*]c1ccccc1[16*]', '[8*]C(C)C'] | [['[4*]CC', '[5*]N1CCC(=O)N([10*])C1=S', ['4', '5']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[5*]N1CCC(=O)N([10*])C1=S', '[16*]c1ccccc1[16*]', ['10', '16']]] |
Cc1c(Cl)cccc1NC(=O)N/N=C/c1ccccc1O | {
"ESOL (logS)": -5.758304400000001,
"LogP": 3.5096200000000013,
"Molecular Weight": 303.749,
"QED": 0.5994158697345157
} | C15H14ClN3O2 | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[1*]C(=O)N/N=C/c1ccccc1O'] | [['[1*]C(=O)N/N=C/c1ccccc1O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']]] |
Fc1ccc2onc(C3CCN(c4ccc(-c5cn[nH]c5)nn4)CC3)c2c1 | {
"ESOL (logS)": -6.081710800000001,
"LogP": 3.5310000000000015,
"Molecular Weight": 364.38400000000007,
"QED": 0.5986606432472052
} | C19H17FN6O | ['[14*]c1noc2ccc(F)cc12', '[5*]N1CCC([15*])CC1', '[14*]c1ccc([14*])nn1', '[16*]c1cn[nH]c1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[14*]c1noc2ccc(F)cc12', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[14*]c1ccc([14*])nn1', '[16*]c1cn[nH]c1', ['14', '16']]] |
Cc1cccc(NC(=O)CCC(=O)c2ccc(F)c(N)c2)c1 | {
"ESOL (logS)": -7.162354200000001,
"LogP": 3.3179200000000018,
"Molecular Weight": 300.333,
"QED": 0.6569668584102901
} | C17H17FN2O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(N)c1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(N)c1', ['6', '16']]] |
O=C(Nc1cccc(-n2cnnc2)c1)c1cnc(-c2ccccc2)s1 | {
"ESOL (logS)": -6.787051600000002,
"LogP": 3.6431000000000022,
"Molecular Weight": 347.403,
"QED": 0.6115703945873172
} | C18H13N5OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1', '[14*]c1cnc([14*])s1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[9*]n1cnnc1', '[16*]c1cccc([16*])c1', ['9', '16']], ['[14*]c1cnc([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
OCc1cccc2c1ccn2Cc1ccccc1F | {
"ESOL (logS)": -5.5370404,
"LogP": 3.3210000000000015,
"Molecular Weight": 255.29199999999997,
"QED": 0.7627261039794678
} | C16H14FNO | ['[8*]CO', '[9*]n1ccc2c([16*])cccc21', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[8*]C[8*]', '[9*]n1ccc2c([16*])cccc21', ['8', '9']], ['[8*]CO', '[9*]n1ccc2c([16*])cccc21', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])Oc3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1.[Na+] | {
"ESOL (logS)": -3.455924600000001,
"LogP": -3.987299999999998,
"Molecular Weight": 421.2780000000001,
"QED": 0.3087427835267027
} | C15H17N3NaO8P | ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', '[4*]C[8*]', '[3*]OP(=O)([O-])O[3*]', '[16*]c1ccccc1', '[Na+]'] | [['[3*]OP(=O)([O-])O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', ['9', '13']]] |
Cc1ccc(CCC2CCN(C(=O)Cn3ccccc3=O)CC2)cc1 | {
"ESOL (logS)": -7.348111800000002,
"LogP": 3.0281200000000013,
"Molecular Weight": 338.45100000000014,
"QED": 0.8408583638245283
} | C21H26N2O2 | ['[16*]c1ccc(C)cc1', '[8*]CC[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[9*]n1ccccc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[8*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CC(C)(C)O)c3)ccc1-2 | {
"ESOL (logS)": -8.331365600000002,
"LogP": 4.218800000000003,
"Molecular Weight": 450.56800000000015,
"QED": 0.4895766462075314
} | C23H26N6O2S | ['[8*]C(C)C', '[9*]n1ncnc1[14*]', '[14*]c1nc2c(s1)CCOc1cc([16*])ccc1-2', '[9*]n1cc([16*])cn1', '[8*]CC(C)(C)O'] | [['[8*]C(C)C', '[9*]n1ncnc1[14*]', ['8', '9']], ['[8*]CC(C)(C)O', '[9*]n1cc([16*])cn1', ['8', '9']], ['[9*]n1ncnc1[14*]', '[14*]c1nc2c(s1)CCOc1cc([16*])ccc1-2', ['14', '14']], ['[14*]c1nc2c(s1)CCOc1cc([16*])ccc1-2', '[9*]n1cc([16*])cn1', ['16', '16']]] |
Clc1ccc(/N=N/C=C/N2CCCC2)cc1 | {
"ESOL (logS)": -5.837592600000001,
"LogP": 3.990700000000003,
"Molecular Weight": 235.71799999999996,
"QED": 0.7283585303819555
} | C12H14ClN3 | ['Clc1ccc(/N=N/C=C/N2CCCC2)cc1'] | [] |
CCC(=O)Nc1cccc(NC(=O)NCc2nncn2C2CC2)c1 | {
"ESOL (logS)": -7.226347199999999,
"LogP": 2.2832,
"Molecular Weight": 328.3760000000001,
"QED": 0.7569699828500723
} | C16H20N6O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[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*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']... |
CCNC(=O)CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 | {
"ESOL (logS)": -7.5593932,
"LogP": 2.4052,
"Molecular Weight": 348.40600000000006,
"QED": 0.7181607289573664
} | C20H20N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n... |
COC(=O)c1ccc2c(c1)C(c1ccncc1C)NCC2 | {
"ESOL (logS)": -4.2599102,
"LogP": 2.41172,
"Molecular Weight": 282.3430000000001,
"QED": 0.8594458127966053
} | C17H18N2O2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)C(c1ccncc1C)NCC2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)C(c1ccncc1C)NCC2', ['6', '16']]] |
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