smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)CC2CCCC2)CC1 | {
"ESOL (logS)": -6.906745800000003,
"LogP": 3.518500000000002,
"Molecular Weight": 347.4340000000002,
"QED": 0.8753340725914722
} | C19H26FN3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
Cc1csc(Nc2ccc(NC(=O)Cc3cc(C)on3)cc2)n1 | {
"ESOL (logS)": -7.361887600000001,
"LogP": 3.672740000000001,
"Molecular Weight": 328.397,
"QED": 0.7467183962778552
} | C16H16N4O2S | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
Cc1c(C(=O)N2CCC2(C)C)nnn1-c1cccc2cnccc12 | {
"ESOL (logS)": -4.714085400000001,
"LogP": 2.748420000000001,
"Molecular Weight": 321.38400000000007,
"QED": 0.7278582247333778
} | C18H19N5O | ['[9*]n1nnc([14*])c1C', '[1*]C([6*])=O', '[5*]N1CCC1(C)C', '[16*]c1cccc2cnccc12'] | [['[1*]C([6*])=O', '[5*]N1CCC1(C)C', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1cccc2cnccc12', ['9', '16']]] |
COc1ccccc1C(=O)Nc1ccccc1-n1ccc(C(N)=O)n1 | {
"ESOL (logS)": -6.569599200000001,
"LogP": 2.2320999999999995,
"Molecular Weight": 336.3510000000001,
"QED": 0.7460796717498229
} | C18H16N4O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1ccc([14*])n1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[9*]n1ccc([14*])n1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
Cc1cc(C)n(-c2nnc3c(n2)[nH]c2ccc(Br)cc23)n1 | {
"ESOL (logS)": -4.246583800000002,
"LogP": 3.0711400000000006,
"Molecular Weight": 343.1880000000001,
"QED": 0.5765249580564502
} | C14H11BrN6 | ['[9*]n1nc(C)cc1C', '[14*]c1nnc2c(n1)[nH]c1ccc(Br)cc12'] | [['[9*]n1nc(C)cc1C', '[14*]c1nnc2c(n1)[nH]c1ccc(Br)cc12', ['9', '14']]] |
COc1ccc(C(=O)OCC(=O)Nc2ccccc2)c(F)c1 | {
"ESOL (logS)": -6.747165800000001,
"LogP": 2.6298000000000012,
"Molecular Weight": 303.289,
"QED": 0.8624315071915706
} | C16H14FNO4 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']]] |
CCOCc1ccccc1CNC(=O)CN1CCOCC1C | {
"ESOL (logS)": -7.5725172,
"LogP": 1.5599999999999998,
"Molecular Weight": 306.406,
"QED": 0.8304586811353527
} | C17H26N2O3 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ccc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 | {
"ESOL (logS)": -6.236174400000002,
"LogP": 3.5934200000000027,
"Molecular Weight": 329.72900000000004,
"QED": 0.8576351003044451
} | C15H13ClF3N2O+ | ['[1*]C(=O)C[n+]1cccc(C)c1', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[n+]1cccc(C)c1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
CC(Nc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(Br)cc1 | {
"ESOL (logS)": -7.381028000000001,
"LogP": 4.049500000000002,
"Molecular Weight": 391.26499999999993,
"QED": 0.8258747657387736
} | C18H19BrN2O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']]] |
NNC(=O)CCCCCCC(=O)NO | {
"ESOL (logS)": -5.640149399999999,
"LogP": -0.17770000000000052,
"Molecular Weight": 203.242,
"QED": 0.15138154930598557
} | C8H17N3O3 | ['NNC(=O)CCCCCCC(=O)NO'] | [] |
CC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1 | {
"ESOL (logS)": -8.592733400000004,
"LogP": 5.013000000000005,
"Molecular Weight": 337.50700000000006,
"QED": 0.8285159645873124
} | C23H31NO | ['[8*]CC', '[5*]N1C[C@H](C)[C@@]([15*])(C)C[C@H]1[13*]', '[16*]c1cccc(O)c1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1C[C@H](C)[C@@]([15*])(C)C[C@H]1[13*]', ['4', '5']], ['[8*]CC', '[5*]N1C[C@H](C)[C@@]([15*])(C)C[C@H]1[13*]', ['8', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1C[C@H](C)[C@@]([15*])(C)C[C@H]1[13*]', '[16*]c1cccc(O)c1', ['15', '16']]] |
CCC(CC)N[C@@H](C)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O | {
"ESOL (logS)": -12.814684600000005,
"LogP": 4.626320000000004,
"Molecular Weight": 503.5650000000002,
"QED": 0.4384206513230484
} | C27H32F3N3O3 | ['[4*]C(CC)CC', '[5*]N[5*]', '[4*][C@@H](C)C[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', '[16*]c1cccc([16*])c1F', '[3*]OC', '[8*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C)C[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(F)cccc1F', ['8'... |
CCN(Cc1ccccc1)C(=O)C(C)Sc1nncs1 | {
"ESOL (logS)": -7.7886148,
"LogP": 3.067400000000002,
"Molecular Weight": 307.44399999999996,
"QED": 0.7695171000933828
} | C14H17N3OS2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nncs1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
COc1ccc2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1 | {
"ESOL (logS)": -8.604989800000002,
"LogP": 3.2622000000000018,
"Molecular Weight": 472.5490000000004,
"QED": 0.4566691374445803
} | C26H28N6O3 | ['[3*]OC', '[16*]c1ccc2nc(O)c([16*])cc2c1', '[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[13*]C1CCCO1', '[5*]N1CCc2ccccc2C1'] | [['[3*]OC', '[16*]c1ccc2nc(O)c([16*])cc2c1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc2nc(O)c([16*])cc2c1', ['8', '1... |
CCOc1nc(C)ccc1-c1noc(-c2ccco2)n1 | {
"ESOL (logS)": -6.038104800000001,
"LogP": 3.098720000000001,
"Molecular Weight": 271.276,
"QED": 0.7254717509437728
} | C14H13N3O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc(C)ccc1[16*]', '[14*]c1noc([14*])n1', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(C)ccc1[16*]', ['3', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1noc([14*])n1', '[14*]c1nc(C)ccc1[16*]', ['14', '16']]] |
COc1cccc(CN(Cc2ccncc2)Cc2cccnc2)c1 | {
"ESOL (logS)": -9.0595176,
"LogP": 3.6876000000000024,
"Molecular Weight": 319.408,
"QED": 0.6655831967442505
} | C20H21N3O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8'... |
CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1 | {
"ESOL (logS)": -7.6274256000000005,
"LogP": 2.644400000000001,
"Molecular Weight": 324.42800000000005,
"QED": 0.6049657836213305
} | C19H24N4O | ['[4*]CC/C(=N/OC)c1ccccc1', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[4*]CC/C(=N/OC)c1ccccc1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']]] |
CN(C)S(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1Cl | {
"ESOL (logS)": -7.676616600000001,
"LogP": 3.173700000000001,
"Molecular Weight": 387.2880000000001,
"QED": 0.8571978462722315
} | C16H16Cl2N2O3S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(SC)ccc1C(=O)Nc1ccc(NC(C)=O)cc1 | {
"ESOL (logS)": -7.478049800000001,
"LogP": 3.6278000000000015,
"Molecular Weight": 330.40900000000005,
"QED": 0.8216639768949174
} | C17H18N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[11*]SC', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[11*]SC',... |
CCCC(=O)Nc1ccc(C(=O)Nc2nnc(COC)s2)cc1 | {
"ESOL (logS)": -8.2507882,
"LogP": 2.6754000000000007,
"Molecular Weight": 334.401,
"QED": 0.8117935207390231
} | C15H18N4O3S | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[4*]C[8*]', '[3*]OC'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])s1',... |
Cc1cc(C(N)=O)ccc1NC(=O)COC1CCCC1 | {
"ESOL (logS)": -6.1780038,
"LogP": 1.99162,
"Molecular Weight": 276.336,
"QED": 0.8625417694066849
} | C15H20N2O3 | ['[16*]c1ccc([16*])c(C)c1', '[6*]C(N)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
CCn1nc(C)c(NC(=O)N2CCCC2C(=O)N(C)C)c1C | {
"ESOL (logS)": -4.6466018,
"LogP": 1.6043399999999997,
"Molecular Weight": 307.398,
"QED": 0.9219036106906467
} | C15H25N5O2 | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']]] |
Cn1c(=O)c(C#N)cn(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O | {
"ESOL (logS)": -5.5958038,
"LogP": 1.5979799999999995,
"Molecular Weight": 373.72200000000004,
"QED": 0.8783311729668881
} | C14H11ClF3N5O2 | ['[9*]n1cc(C#N)c(=O)n(C)c1=O', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1ncc([16*])cc1Cl', '[8*]C(F)(F)F'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1Cl', ['5', '14']], ['[4*]CC[8*]', '[9*]n1cc(C#N)c(=O)n(C)c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])cc1Cl', ['8', '16']]] |
CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)n1 | {
"ESOL (logS)": -12.934855800000001,
"LogP": 1.7844999999999998,
"Molecular Weight": 485.58400000000034,
"QED": 0.4259579849662557
} | C20H27N3O7S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]OC', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[1... |
COC(=O)C(C)n1c(-c2cccs2)nc2c(N)cccc21 | {
"ESOL (logS)": -5.407530200000001,
"LogP": 3.0810000000000013,
"Molecular Weight": 301.37100000000004,
"QED": 0.595936301049655
} | C15H15N3O2S | ['[3*]OC', '[1*]C(=O)C([8*])C', '[9*]n1c([14*])nc2c(N)cccc21', '[14*]c1cccs1'] | [['[1*]C(=O)C([8*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([8*])C', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '9']], ['[9*]n1c([14*])nc2c(N)cccc21', '[14*]c1cccs1', ['14', '14']]] |
CC(=O)[C@H]1[C@H](OCC(C)O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -7.276952800000004,
"LogP": 3.891200000000003,
"Molecular Weight": 390.56400000000025,
"QED": 0.7148401342252686
} | C24H38O4 | ['[6*]C(C)=O', '[15*][C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[15*]', '[3*]O[3*]', '[4*]CC(C)O'] | [['[3*]O[3*]', '[4*]CC(C)O', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[15*]', ['3', '15']], ['[6*]C(C)=O', '[15*][C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[15*]', ['6', '15']]] |
COc1ccc(C(=O)CNc2ccccc2F)cc1OC | {
"ESOL (logS)": -7.720448200000001,
"LogP": 3.1377000000000015,
"Molecular Weight": 289.30600000000004,
"QED": 0.8299426512931858
} | C16H16FNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1F', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
C#CCNC(=O)c1cnn(Cc2ccccc2)c1CC | {
"ESOL (logS)": -6.1032424,
"LogP": 1.8567999999999996,
"Molecular Weight": 267.332,
"QED": 0.8404891967723961
} | C16H17N3O | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(NC(=O)NCC=C(c2ccccc2)c2ccccc2)c1 | {
"ESOL (logS)": -8.771645000000003,
"LogP": 5.248420000000004,
"Molecular Weight": 342.44200000000006,
"QED": 0.65322568727845
} | C23H22N2O | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC=[7*]', '[7*]=C(c1ccccc1)c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=[7*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[4*]CC=[7*]', '[7*]=C(c1ccccc1)c1ccccc1', ['7', '7']]] |
COc1cccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c4ccccc4nc-3c2O)c1 | {
"ESOL (logS)": -9.103352200000003,
"LogP": 4.266720000000004,
"Molecular Weight": 461.50300000000016,
"QED": 0.284594231142918
} | C23H19N5O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1c([14*])nc2c3ccccc3nc-2c1O', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[9*]n1c([14*])nc2c3ccccc3nc-2c1O', '[16*]c1cccc([16*])c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2c3ccccc3nc-2c1O', ['1... |
CCc1ccc2oc([C@H]3[C@@H]([NH3+])[C@H]4CC[C@@H]3C4)nc2c1 | {
"ESOL (logS)": -4.3015594,
"LogP": 2.5142000000000007,
"Molecular Weight": 257.35699999999997,
"QED": 0.8983986525065177
} | C16H21N2O+ | ['[8*]CC', '[14*]c1nc2cc([16*])ccc2o1', '[15*][C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1[NH3+]'] | [['[8*]CC', '[14*]c1nc2cc([16*])ccc2o1', ['8', '16']], ['[14*]c1nc2cc([16*])ccc2o1', '[15*][C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1[NH3+]', ['14', '15']]] |
CCc1cc2c(=O)c(-c3ccc(OC(C)C)cc3)coc2cc1OC(C)=O | {
"ESOL (logS)": -8.464747600000003,
"LogP": 4.734900000000004,
"Molecular Weight": 366.4130000000002,
"QED": 0.48213218894967036
} | C22H22O5 | ['[8*]CC', '[16*]c1cc2occ([16*])c(=O)c2cc1[16*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2occ([16*])c(=O)c2cc1[16*]', ['3', '16']], ['[8*]CC', '[16*]c1cc2occ([16*])c(=O)c2cc1[16*]', ['8', '16']], ['[16*]c1cc2occ([16*])c(=O)c2cc1[16*]', '[16*]c1ccc([16... |
CC(C)CCn1c(SCc2n[nH]c(=O)[nH]2)nc2ccccc21 | {
"ESOL (logS)": -7.541234599999999,
"LogP": 2.7861000000000002,
"Molecular Weight": 317.41800000000006,
"QED": 0.6851870003269996
} | C15H19N5OS | ['[8*]CCC(C)C', '[9*]n1c([14*])nc2ccccc21', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCC(C)C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', ['11', '14']]] |
O=C(Nc1cccc(C(=O)N2CCOCC2)c1)C1CCCC1 | {
"ESOL (logS)": -5.111969800000001,
"LogP": 2.2877,
"Molecular Weight": 302.3740000000001,
"QED": 0.931698301595941
} | C17H22N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCOCC1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1ccc(NS(=O)(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)cc1 | {
"ESOL (logS)": -7.263667400000001,
"LogP": 2.834320000000001,
"Molecular Weight": 376.4590000000001,
"QED": 0.7419181383619832
} | C17H16N2O4S2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
C=C(NC(=O)CC(F)(F)F)C(=O)CCC(=O)O | {
"ESOL (logS)": -6.151329199999999,
"LogP": 1.0026000000000002,
"Molecular Weight": 253.17599999999993,
"QED": 0.6915933864711178
} | C9H10F3NO4 | ['[5*]NC(=C)C(=O)CCC(=O)O', '[1*]C(=O)CC(F)(F)F'] | [['[1*]C(=O)CC(F)(F)F', '[5*]NC(=C)C(=O)CCC(=O)O', ['1', '5']]] |
Cc1cccc(C(N)=O)c1NCc1ccc(Br)cc1 | {
"ESOL (logS)": -6.70022,
"LogP": 3.4685200000000007,
"Molecular Weight": 319.202,
"QED": 0.9064970853662742
} | C15H15BrN2O | ['[16*]c1cccc(C)c1[16*]', '[6*]C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CC(C)(C)C(=O)NCC(=O)Nc1cccc(C#N)c1 | {
"ESOL (logS)": -4.3829362,
"LogP": 1.6590799999999997,
"Molecular Weight": 259.309,
"QED": 0.8656484787469712
} | C14H17N3O2 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)C(C)(C)C', '[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']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
CCN1C(=O)OC(C)(CCc2ccccc2)C1(C)O | {
"ESOL (logS)": -5.7805444,
"LogP": 2.558500000000001,
"Molecular Weight": 263.337,
"QED": 0.9079039994585529
} | C15H21NO3 | ['[8*]CC', '[10*]N1C(=O)OC([13*])(C)C1(C)O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC', '[10*]N1C(=O)OC([13*])(C)C1(C)O', ['8', '10']], ['[8*]CC[8*]', '[10*]N1C(=O)OC([13*])(C)C1(C)O', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(NC(=O)c2c(C)[nH]c(C(C)=O)c2C)cc(OC)c1 | {
"ESOL (logS)": -7.060706600000001,
"LogP": 3.1036400000000013,
"Molecular Weight": 316.357,
"QED": 0.8306330229300426
} | C17H20N2O4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[6*]C(C)=O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C... |
COc1cccc(-c2nc(O)c3cc(OC)c(OC)cc3n2)c1 | {
"ESOL (logS)": -6.182181000000001,
"LogP": 3.028200000000001,
"Molecular Weight": 312.32500000000005,
"QED": 0.7979946021847505
} | C17H16N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1nc(O)c2cc([16*])c([16*])cc2n1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[14*]c1nc(O)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1nc(O)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[14*]c1nc(O)c2cc([16*])c([16*])cc2n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
C=CCCCCCCCCC(=O)NCCC[N+](C)(C)C.[I-] | {
"ESOL (logS)": -12.1934918,
"LogP": 0.5097000000000025,
"Molecular Weight": 410.384,
"QED": 0.20395851563717074
} | C17H35IN2O | ['[1*]C(=O)CCCCCCCCC=C', '[5*]N[5*]', '[4*]CCC[4*]', '[5*][N+](C)(C)C', '[I-]'] | [['[1*]C(=O)CCCCCCCCC=C', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*][N+](C)(C)C', ['4', '5']]] |
CCOC(=O)c1nn2cccnc2c1Br | {
"ESOL (logS)": -3.7156881999999998,
"LogP": 1.6685,
"Molecular Weight": 270.086,
"QED": 0.7787172583511102
} | C9H8BrN3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nn2cccnc2c1Br'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nn2cccnc2c1Br', ['6', '14']]] |
C=CC(C)(C)c1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O | {
"ESOL (logS)": -6.393556000000003,
"LogP": 4.334800000000004,
"Molecular Weight": 322.36000000000007,
"QED": 0.7039338021466871
} | C20H18O4 | ['[8*]C(C)(C)C=C', '[14*]c1cc(=O)c2c(O)c([16*])c(O)cc2o1', '[16*]c1ccccc1'] | [['[8*]C(C)(C)C=C', '[14*]c1cc(=O)c2c(O)c([16*])c(O)cc2o1', ['8', '16']], ['[14*]c1cc(=O)c2c(O)c([16*])c(O)cc2o1', '[16*]c1ccccc1', ['14', '16']]] |
CCCC(=O)N1CCN(c2nc3ccc(OC)cc3s2)CC1 | {
"ESOL (logS)": -6.185234000000001,
"LogP": 2.7536000000000014,
"Molecular Weight": 319.4300000000001,
"QED": 0.8691513098282587
} | C16H21N3O2S | ['[1*]C(=O)CCC', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ccc([16*])cc2s1', '[3*]OC'] | [['[1*]C(=O)CCC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']]] |
Cc1[nH]c2ccc(N3CCOCC3)cc2c(=O)c1CN1CCOCC1 | {
"ESOL (logS)": -4.741599000000001,
"LogP": 1.50532,
"Molecular Weight": 343.42700000000013,
"QED": 0.9153898709194517
} | C19H25N3O3 | ['[16*]c1ccc2[nH]c(C)c([16*])c(=O)c2c1', '[5*]N1CCOCC1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCOCC1', '[16*]c1ccc2[nH]c(C)c([16*])c(=O)c2c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2[nH]c(C)c([16*])c(=O)c2c1', ['8', '16']]] |
COc1cccc(C(=O)NCC(=O)N/N=C/c2c[nH]nc2-c2ccccc2)c1 | {
"ESOL (logS)": -8.0701068,
"LogP": 1.9653999999999998,
"Molecular Weight": 377.40400000000005,
"QED": 0.4319554930592536
} | C20H19N5O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(=O)N/N=C/c1c[nH]nc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(=O)N/N=C/c1c[nH]nc1[14*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC(=O)N/N=C/c1c[nH]nc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
Cc1noc(C)c1C(=O)NCCc1cnn(-c2ccccc2)c1 | {
"ESOL (logS)": -6.6114866,
"LogP": 2.4496400000000005,
"Molecular Weight": 310.35699999999997,
"QED": 0.7853805606614275
} | C17H18N4O2 | ['[16*]c1c(C)noc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
CCC1(CNC(=O)CNS(=O)(=O)c2cn(C)cn2)CC1 | {
"ESOL (logS)": -6.4234048,
"LogP": 0.0048000000000001375,
"Molecular Weight": 300.38400000000007,
"QED": 0.7413188071683859
} | C12H20N4O3S | ['[8*]CC', '[15*]C1([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[8*]CC', '[15*]C1([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']]] |
COC(=O)CNC(=O)C(C)Sc1nccn1-c1ccc(C)cc1C | {
"ESOL (logS)": -7.3952602,
"LogP": 2.25894,
"Molecular Weight": 347.4400000000001,
"QED": 0.6408695858222337
} | C17H21N3O3S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[9*]n1ccnc1[14*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc(C)cc1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
CC(NC(=O)c1c2c(nc3ccccc13)CCC2)C(=O)NC(C)(C)C | {
"ESOL (logS)": -5.5711168,
"LogP": 2.756500000000001,
"Molecular Weight": 339.4390000000001,
"QED": 0.9031376052958059
} | C20H25N3O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c2c(nc3ccccc13)CCC2', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c2c(nc3ccccc13)CCC2', ['6', '16']]] |
CCCNc1cccc(C(=O)N(CCC)C2CC2)n1 | {
"ESOL (logS)": -8.214890800000001,
"LogP": 2.9181000000000017,
"Molecular Weight": 261.3689999999999,
"QED": 0.8205163496555704
} | C15H23N3O | ['[4*]CCC', '[5*]N[5*]', '[14*]c1cccc([14*])n1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']]] |
FCCn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4o3)cc2)n1 | {
"ESOL (logS)": -10.533662000000003,
"LogP": 5.3018000000000045,
"Molecular Weight": 414.4400000000001,
"QED": 0.36145786981563194
} | C24H19FN4O2 | ['[8*]CCF', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccncc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2o1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCF', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[4*]C[8*]', '[14*]c1nc2ccccc2o1', ['8', '14']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccncc1', ['16', ... |
CCCCN(C)C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2 | {
"ESOL (logS)": -5.958350200000001,
"LogP": 2.6698000000000004,
"Molecular Weight": 291.35100000000006,
"QED": 0.895620736951954
} | C15H21N3O3 | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)C(C)O2'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)C(C)O2', ['5', '16']]] |
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(=O)NC2CC2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | {
"ESOL (logS)": -17.725629399999992,
"LogP": -2.872560000000016,
"Molecular Weight": 1098.281,
"QED": 0.030746846530161364
} | C52H75N17O10 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[13*][C@@H]1CCCNC(=O)CC[C@H]([15*])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', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[4*]CCC[8*]', '[5*]NC(=N)N',... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[5*]N[5*]... |
Cc1ccc(C(=O)NCCCc2nc(-c3ccncc3)cs2)n1C | {
"ESOL (logS)": -8.020013000000002,
"LogP": 3.214620000000002,
"Molecular Weight": 340.45200000000006,
"QED": 0.7010385380797947
} | C18H20N4OS | ['[14*]c1ccc(C)n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)n1C', ['6', '14']], ['[4*]CCC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
O=C(c1cccc(F)c1)N1C[C@H]2CCCC(OCc3cccnc3)[C@H]2C1 | {
"ESOL (logS)": -7.116701000000001,
"LogP": 3.678200000000002,
"Molecular Weight": 354.425,
"QED": 0.8411402444725385
} | C21H23FN2O2 | ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[5*]N1C[C@H]2CCCC([15*])[C@H]2C1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]2CCCC([15*])[C@H]2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1C[C@H]2CCCC([15*])[C@H]2C1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(NCCNC(=O)c1ccccc1Br)c1ccccn1 | {
"ESOL (logS)": -6.631297,
"LogP": 2.0039,
"Molecular Weight": 348.20000000000005,
"QED": 0.8123443132151419
} | C15H14BrN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Br', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1Br', ['6', '16']]] |
CC1=NN(c2ccccc2)C(=O)[C@H]1CNc1cccc2ccccc12 | {
"ESOL (logS)": -7.2813766000000015,
"LogP": 4.290600000000003,
"Molecular Weight": 329.403,
"QED": 0.7758296803466166
} | C21H19N3O | ['[10*]N1N=C(C)[C@H]([15*])C1=O', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[4*]C[8*]', '[10*]N1N=C(C)[C@H]([15*])C1=O', ['8', '15']], ['[10*]N1N=C(C)[C@H]([15*])C1=O', '[16*]c1ccccc1', ['10', '16']]] |
N#CCCN(c1nc2ccccn2c1CO)C1CC1 | {
"ESOL (logS)": -5.8098361999999995,
"LogP": 1.70908,
"Molecular Weight": 256.30899999999997,
"QED": 0.8841158171075229
} | C14H16N4O | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[14*]c1nc2ccccn2c1[14*]', '[8*]CO', '[15*]C1CC1'] | [['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccccn2c1[14*]', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]CO', '[14*]c1nc2ccccn2c1[14*]', ['8', '14']]] |
CC(C)Cc1noc(-c2ccc(NCC3CCCOC3)nc2)n1 | {
"ESOL (logS)": -7.775929000000001,
"LogP": 3.1686000000000014,
"Molecular Weight": 316.40500000000003,
"QED": 0.8821914117431794
} | C17H24N4O2 | ['[8*]CC(C)C', '[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCOC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[8*]CC(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCCOC1', ['8', '15']], ['[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
O=C(O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21 | {
"ESOL (logS)": -8.402920200000004,
"LogP": 4.731800000000004,
"Molecular Weight": 367.40100000000007,
"QED": 0.6798176649225209
} | C21H21NO5 | ['[8*]CC(=O)O', '[9*]n1c([14*])c([16*])c2ccc([16*])cc21', '[16*]c1ccoc1', '[15*]C1CCCCC1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[9*]n1c([14*])c([16*])c2ccc([16*])cc21', ['6', '16']], ['[8*]CC(=O)O', '[9*]n1c([14*])c([16*])c2ccc([16*])cc21', ['8', '9']], ['[9*]n1c([14*])c([16*])c2ccc([16*])cc21', '[16*]c1ccoc1', ['14', '16']], ['[15*]C1CCCCC1', '[9*]n1c([14*])c([16*])c2ccc([16*])cc21', ['15', '16']]] |
CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)NCc3cccc(C)n3)c21 | {
"ESOL (logS)": -10.052591400000004,
"LogP": 4.323620000000003,
"Molecular Weight": 457.5340000000002,
"QED": 0.4306211041784661
} | C26H27N5O3 | ['[8*]CC', '[9*]n1c([14*])nc2cc([16*])cc([16*])c21', '[16*]c1cccc([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C(C)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccc(C)n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2cc([16*])cc([16*])c21', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])cc([16*])c21', ['6', '16']], [... |
Cc1cc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)cnc1N1CCNCC1 | {
"ESOL (logS)": -7.286241400000002,
"LogP": 3.951220000000002,
"Molecular Weight": 428.5440000000003,
"QED": 0.5090926559733749
} | C24H28N8 | ['[14*]c1ncc([16*])cc1C', '[5*]N[5*]', '[9*]n1c2cnccc2c2cnc([14*])nc21', '[15*]C1CCCC1', '[5*]N1CCNCC1'] | [['[5*]N[5*]', '[9*]n1c2cnccc2c2cnc([14*])nc21', ['5', '14']], ['[5*]N1CCNCC1', '[14*]c1ncc([16*])cc1C', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1C', ['5', '16']], ['[9*]n1c2cnccc2c2cnc([14*])nc21', '[15*]C1CCCC1', ['9', '15']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(-c5cccc([N+](=O)[O-])c5)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | {
"ESOL (logS)": -16.842801400000003,
"LogP": 4.970100000000009,
"Molecular Weight": 1071.2319999999997,
"QED": 0.07923954080432855
} | C53H78N6O17 | ['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O', '[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)NNC([6*])=O', '[14*]c1nc2cc([16*])ccc2[nH]1', '[16*]c1cccc([N+](=O)[O-])c1', '[3*]O[3*]', '... | [['[1*]C(=O)NNC([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', ['3', '4']], ['[3*]OC', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H](... |
COc1ccc(C(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCOCC1 | {
"ESOL (logS)": -7.618861800000001,
"LogP": 2.0262000000000002,
"Molecular Weight": 396.5090000000002,
"QED": 0.7952581682692146
} | C19H28N2O5S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['... |
CCOCn1ccc(N)nc1=O | {
"ESOL (logS)": -2.5992257999999997,
"LogP": -0.18049999999999977,
"Molecular Weight": 169.18399999999997,
"QED": 0.6809672760679161
} | C7H11N3O2 | ['[4*]CC', '[3*]OC[8*]', '[9*]n1ccc(N)nc1=O'] | [['[3*]OC[8*]', '[4*]CC', ['3', '4']], ['[3*]OC[8*]', '[9*]n1ccc(N)nc1=O', ['8', '9']]] |
CN(C)C(=O)/C=C/C(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -4.3408961999999995,
"LogP": 1.6528,
"Molecular Weight": 221.23099999999997,
"QED": 0.5746037946357881
} | C12H12FNO2 | ['[5*]N(C)C', '[1*]C(=O)C=[7*]', '[6*]C(=O)C=[7*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C=[7*]', '[5*]N(C)C', ['1', '5']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc(F)cc1', ['6', '16']], ['[1*]C(=O)C=[7*]', '[6*]C(=O)C=[7*]', ['7', '7']]] |
Cc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nnnn21 | {
"ESOL (logS)": -5.256759000000001,
"LogP": 3.690920000000002,
"Molecular Weight": 323.78700000000003,
"QED": 0.7811218407253306
} | C17H14ClN5 | ['Cc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nnnn21'] | [] |
Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2ccc(C#N)cc2)cc1 | {
"ESOL (logS)": -7.599452000000002,
"LogP": 3.3148000000000017,
"Molecular Weight": 392.4400000000001,
"QED": 0.6916986052404607
} | C20H16N4O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1ccncc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1[16*]', ['6', '16']]] |
CN(C)CCC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -5.3067524,
"LogP": 1.1403999999999996,
"Molecular Weight": 254.242,
"QED": 0.3531863078430593
} | C11H14N2O5 | ['[5*]N(C)C', '[4*]CCC([6*])=O', '[16*]c1cc(O)c(O)c([N+](=O)[O-])c1'] | [['[4*]CCC([6*])=O', '[5*]N(C)C', ['4', '5']], ['[4*]CCC([6*])=O', '[16*]c1cc(O)c(O)c([N+](=O)[O-])c1', ['6', '16']]] |
COc1ccc(C(=O)Nc2cc3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4O)c(C)c3oc2=O)cc1-c1cc(C(=O)Nc2cc3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4O)c(C)c3oc2=O)ccc1OC | {
"ESOL (logS)": -17.3373044,
"LogP": 5.206040000000006,
"Molecular Weight": 997.0160000000002,
"QED": 0.08109599597831785
} | C52H56N2O18 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1C', '[3*]O[3*]', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H](O)[C@H]1O', '[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1C', '[3*]O[3*]', '[13*][C@@H]1OC(C)(C)[C@H]([1... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]OC', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H](O)[C@H]1O', ['3', '1... |
Cc1c(OCC(=O)NCCN2CCOCC2)ccc2c(-c3ccccc3)cc(=O)oc12 | {
"ESOL (logS)": -8.812622800000002,
"LogP": 2.595620000000001,
"Molecular Weight": 422.48100000000017,
"QED": 0.5897846335924327
} | C24H26N2O5 | ['[16*]c1ccc2c([16*])cc(=O)oc2c1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1C', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[16*]c1ccc2c([16*])cc(=O)oc2c1C', '[16*]c1ccccc1', ['16', '16']]] |
COC(C)CNC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 | {
"ESOL (logS)": -10.605747000000003,
"LogP": 3.7158000000000024,
"Molecular Weight": 478.51500000000016,
"QED": 0.6044762825491897
} | C24H29F3N4O3 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['... |
O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Cl)c1O | {
"ESOL (logS)": -8.743350000000003,
"LogP": 1.1986000000000014,
"Molecular Weight": 540.3600000000002,
"QED": 0.24296229076566647
} | C22H23Cl2N5O7 | ['[4*][C@H]([8*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc(O)c1', '[5*]NC1=NCC(O)CN1', '[16*]c1cc(Cl)cc(Cl)c1O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC1=NCC(O)CN1', '[16*]c1cc([16*])cc(O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc(O)c1', ['6', '16']], ['[4*][C@H... |
CCc1nn2c(CNC(=O)c3ccc4c(c3)OCO4)c(C)nc2s1 | {
"ESOL (logS)": -5.869056800000001,
"LogP": 2.3203199999999997,
"Molecular Weight": 344.3960000000001,
"QED": 0.7858045137154057
} | C16H16N4O3S | ['[8*]CC', '[14*]c1nn2c([14*])c(C)nc2s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[8*]CC', '[14*]c1nn2c([14*])c(C)nc2s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nn2c([14*])c(C)nc2s1', ['8', '14']]] |
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=S)NC1CCCCC1 | {
"ESOL (logS)": -4.975994000000001,
"LogP": 2.0477999999999996,
"Molecular Weight": 347.4000000000002,
"QED": 0.43859047234716164
} | C15H17N5O3S | ['[5*]NC(=S)N/N=C1\\C(=O)Nc2ccc([N+](=O)[O-])cc21', '[15*]C1CCCCC1'] | [['[5*]NC(=S)N/N=C1\\C(=O)Nc2ccc([N+](=O)[O-])cc21', '[15*]C1CCCCC1', ['5', '15']]] |
Cc1ccc(-c2n[nH]cc2CN2CC[C@H]([NH+]3CCCC3)C2)cc1 | {
"ESOL (logS)": -5.4990242,
"LogP": 1.6381199999999998,
"Molecular Weight": 311.4530000000001,
"QED": 0.9004511626176144
} | C19H27N4+ | ['[16*]c1ccc(C)cc1', '[14*]c1n[nH]cc1[16*]', '[4*]C[8*]', '[5*]N1CC[C@H]([15*])C1', '[5*][NH+]1CCCC1'] | [['[4*]C[8*]', '[5*]N1CC[C@H]([15*])C1', ['4', '5']], ['[5*][NH+]1CCCC1', '[5*]N1CC[C@H]([15*])C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COc1c(-c2cc(=O)n3nc(N)c(-c4ccccn4)c3[nH]2)ccc2c1OCO2 | {
"ESOL (logS)": -5.044425,
"LogP": 2.0710999999999995,
"Molecular Weight": 377.3600000000001,
"QED": 0.561194111538218
} | C19H15N5O4 | ['[3*]OC', '[16*]c1ccc2c(c1[16*])OCO2', '[14*]c1cc(=O)n2nc(N)c([16*])c2[nH]1', '[14*]c1ccccn1'] | [['[3*]OC', '[16*]c1ccc2c(c1[16*])OCO2', ['3', '16']], ['[14*]c1cc(=O)n2nc(N)c([16*])c2[nH]1', '[16*]c1ccc2c(c1[16*])OCO2', ['14', '16']], ['[14*]c1ccccn1', '[14*]c1cc(=O)n2nc(N)c([16*])c2[nH]1', ['14', '16']]] |
CCCCN(C)CCCNC(=O)C[S+]([O-])Cc1nc(-c2ccc(OC)c(OC)c2)oc1C | {
"ESOL (logS)": -14.545914800000002,
"LogP": 3.1541200000000016,
"Molecular Weight": 465.61600000000027,
"QED": 0.3378511555057459
} | C23H35N3O5S | ['[4*]CCCC', '[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[S+]([O-])C[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[S+]([O-])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[S+]([O-])... |
CCN(Cc1cc(=O)n2cc(Br)ccc2n1)C1CC1 | {
"ESOL (logS)": -6.071696200000002,
"LogP": 2.441300000000001,
"Molecular Weight": 322.20600000000013,
"QED": 0.8676547740120728
} | C14H16BrN3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cc(=O)n2cc(Br)ccc2n1', '[15*]C1CC1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cc(=O)n2cc(Br)ccc2n1', ['8', '14']]] |
CC(=O)c1c[nH]c(C(=O)OCC(=O)Nc2cccc3ncccc23)c1 | {
"ESOL (logS)": -6.782907000000002,
"LogP": 2.561000000000001,
"Molecular Weight": 337.33500000000004,
"QED": 0.5502513303806555
} | C18H15N3O4 | ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc2ncccc12'] | [['[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*]c1cccc2ncccc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', ['6', '16']]] |
COc1ccnc(NC(=O)C2CCCN2C(=O)Cc2cccs2)c1 | {
"ESOL (logS)": -6.7496858,
"LogP": 2.3239,
"Molecular Weight": 345.424,
"QED": 0.9026841339974742
} | C17H19N3O3S | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CNCCCOc1ccccc1 | {
"ESOL (logS)": -5.4216502,
"LogP": 1.6749,
"Molecular Weight": 165.236,
"QED": 0.6700847513096612
} | C10H15NO | ['[5*]NC', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]NC', ['4', '5']]] |
CN(C)C(=O)c1cccc(C(=O)Nc2ccc(C#N)c(Cl)c2)c1 | {
"ESOL (logS)": -5.8226216,
"LogP": 3.1657800000000007,
"Molecular Weight": 327.77099999999996,
"QED": 0.9406220047408617
} | C17H14ClN3O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(CNC(=O)NCc2ccco2)c(OC)c1OC | {
"ESOL (logS)": -7.996163000000001,
"LogP": 2.3048,
"Molecular Weight": 320.3450000000001,
"QED": 0.8178823861716941
} | C16H20N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[... |
Cn1nncc1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(N)n1 | {
"ESOL (logS)": -6.1959728,
"LogP": 2.6102,
"Molecular Weight": 378.3140000000001,
"QED": 0.7225613830061814
} | C16H13F3N6O2 | ['[14*]c1cnnn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])c(N)n1', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])c(N)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnnn1C', ['6', '14']], ['[14*]c1ccc([16*])c(N)n1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
CC(C)(C)c1cc[n+](CCCCCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1 | {
"ESOL (logS)": -15.805896400000005,
"LogP": 7.067700000000009,
"Molecular Weight": 424.71700000000004,
"QED": 0.2542153702136188
} | C29H48N2+2 | ['[8*]C(C)(C)C', '[16*]c1cc[n+](CCCCCCCCCCC[n+]2ccc([16*])cc2)cc1', '[8*]C(C)(C)C'] | [['[8*]C(C)(C)C', '[16*]c1cc[n+](CCCCCCCCCCC[n+]2ccc([16*])cc2)cc1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc[n+](CCCCCCCCCCC[n+]2ccc([16*])cc2)cc1', ['8', '16']]] |
COc1ccc2sc(-c3ccc(N(C)C)cc3)c(-c3ccc4cc[nH]c4c3)c2c1 | {
"ESOL (logS)": -9.285348200000003,
"LogP": 6.791200000000005,
"Molecular Weight": 398.5310000000001,
"QED": 0.36084915019734065
} | C25H22N2OS | ['[3*]OC', '[14*]c1sc2ccc([16*])cc2c1[16*]', '[16*]c1ccc([16*])cc1', '[5*]N(C)C', '[16*]c1ccc2cc[nH]c2c1'] | [['[3*]OC', '[14*]c1sc2ccc([16*])cc2c1[16*]', ['3', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1sc2ccc([16*])cc2c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1sc2ccc([16*])cc2c1[16*]', '[16*]c1ccc2cc[nH]c2c1', ['16', '16']]] |
CC(C)c1nc(CNC(=O)Cc2noc3ccccc23)cc(=O)[nH]1 | {
"ESOL (logS)": -6.2942492,
"LogP": 1.8933999999999997,
"Molecular Weight": 326.35600000000005,
"QED": 0.7454610535900855
} | C17H18N4O3 | ['[8*]C(C)C', '[14*]c1cc(=O)[nH]c([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12', ['8', '14']]] |
Cc1cc(C)c(C(=O)N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)c(C)c1 | {
"ESOL (logS)": -10.046219800000006,
"LogP": 6.078960000000007,
"Molecular Weight": 463.6250000000002,
"QED": 0.359771229732716
} | C31H33N3O | ['[16*]c1c(C)cc(C)cc1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)cc1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ccnc1[14*]', '[5*]N1CCC([15*])([15*])CC1', ['14', '15']], ['[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc... |
CCOc1ncc(C(=O)NC2CCCn3nc(CC)nc32)cc1Cl | {
"ESOL (logS)": -6.854971400000001,
"LogP": 2.552500000000001,
"Molecular Weight": 349.822,
"QED": 0.8966002398568271
} | C16H20ClN5O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncc([16*])cc1Cl', '[1*]C([6*])=O', '[5*]NC1CCCn2nc([14*])nc21', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc([16*])cc1Cl', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cc1Cl', ['6', '16']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']]] |
OCCCNCCO | {
"ESOL (logS)": -3.2217578,
"LogP": -1.0493000000000003,
"Molecular Weight": 119.16399999999999,
"QED": 0.4047270732127668
} | C5H13NO2 | ['[4*]CCCO', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']]] |
O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)cn2)cc1 | {
"ESOL (logS)": -8.318410800000002,
"LogP": 4.081800000000003,
"Molecular Weight": 430.46400000000017,
"QED": 0.564693690527862
} | C24H22N4O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1... |
O=[N+]([O-])c1nccn1C[C@@H](O)CF | {
"ESOL (logS)": -3.6533761999999994,
"LogP": 0.12169999999999986,
"Molecular Weight": 189.146,
"QED": 0.5384279849567306
} | C6H8FN3O3 | ['[9*]n1ccnc1[N+](=O)[O-]', '[8*]C[C@@H](O)CF'] | [['[8*]C[C@@H](O)CF', '[9*]n1ccnc1[N+](=O)[O-]', ['8', '9']]] |
COc1ccc(CNC(=O)c2cc(Cl)c3c(c2)OCCO3)cc1 | {
"ESOL (logS)": -6.460754200000002,
"LogP": 3.049800000000001,
"Molecular Weight": 333.77100000000013,
"QED": 0.9339827572145555
} | C17H16ClNO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCCO2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc2c(c1)[n+]([O-])c(C(=O)NCCNc1ccnc3cc(Cl)ccc13)c(C)[n+]2[O-] | {
"ESOL (logS)": -8.120378800000001,
"LogP": 2.4671200000000004,
"Molecular Weight": 453.8860000000002,
"QED": 0.2629379676667241
} | C22H20ClN5O4 | ['[3*]OC', '[14*]c1c(C)[n+]([O-])c2ccc([16*])cc2[n+]1[O-]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1c(C)[n+]([O-])c2ccc([16*])cc2[n+]1[O-]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1c(C)[n+]([O-])c2ccc([16*])cc2[n+]1[O-]... |
CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc2[nH]ncc2c1 | {
"ESOL (logS)": -4.7999726,
"LogP": 2.900900000000001,
"Molecular Weight": 330.38800000000003,
"QED": 0.8861004657630387
} | C17H22N4O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
COc1ccc2nccc(NC(=O)OC3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 | {
"ESOL (logS)": -9.343474800000003,
"LogP": 4.332100000000003,
"Molecular Weight": 493.5890000000003,
"QED": 0.46487925809793623
} | C25H27N5O4S | ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc2c(n1)NC(=O)CS2'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nccc([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCC(... |
COCCCNC(=O)c1cc(C2CC2)nc2ccccc12 | {
"ESOL (logS)": -7.592480800000001,
"LogP": 2.8785000000000016,
"Molecular Weight": 284.35900000000004,
"QED": 0.8298262485648835
} | C17H20N2O2 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[15*]C1CC1', ['14', '15']]] |
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