smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CSc1nn(-c2ccccc2)c2ncnc(N/N=C/c3ccc(N)cc3)c12 | {
"ESOL (logS)": -7.454186200000002,
"LogP": 3.5656000000000017,
"Molecular Weight": 375.4610000000001,
"QED": 0.23967793048630268
} | C19H17N7S | ['[11*]SC', '[9*]n1nc([14*])c2c(N/N=C/c3ccc(N)cc3)ncnc21', '[16*]c1ccccc1'] | [['[9*]n1nc([14*])c2c(N/N=C/c3ccc(N)cc3)ncnc21', '[16*]c1ccccc1', ['9', '16']], ['[11*]SC', '[9*]n1nc([14*])c2c(N/N=C/c3ccc(N)cc3)ncnc21', ['11', '14']]] |
CN(C)c1ccccc1C#CCNC(=O)c1cc(-c2ccco2)on1 | {
"ESOL (logS)": -6.2359736,
"LogP": 2.7821000000000007,
"Molecular Weight": 335.363,
"QED": 0.7424550629124744
} | C19H17N3O3 | ['[5*]N(C)C', '[4*]CC#Cc1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccccc1[16*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[4*]CC#Cc1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[14*]c1ccco1', ['14', '14']]] |
CCC(C(=O)Nc1c(C)nc2ccccn2c1=O)c1ccccc1 | {
"ESOL (logS)": -6.437744600000002,
"LogP": 3.135220000000002,
"Molecular Weight": 321.38000000000005,
"QED": 0.8027436646761557
} | C19H19N3O2 | ['[1*]C(=O)C([8*])CC', '[5*]N[5*]', '[16*]c1c(C)nc2ccccn2c1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)nc2ccccn2c1=O', ['5', '16']], ['[1*]C(=O)C([8*])CC', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc2ncc(OC)c(Br)c2n1 | {
"ESOL (logS)": -4.2423926000000005,
"LogP": 2.4095000000000004,
"Molecular Weight": 269.09799999999996,
"QED": 0.8393145117154639
} | C10H9BrN2O2 | ['[3*]OC', '[14*]c1ccc2ncc([16*])c(Br)c2n1', '[3*]OC'] | [['[3*]OC', '[14*]c1ccc2ncc([16*])c(Br)c2n1', ['3', '14']], ['[3*]OC', '[14*]c1ccc2ncc([16*])c(Br)c2n1', ['3', '16']]] |
O=C(CO)Nc1ccc(OC2CCCC2)c(Cl)c1 | {
"ESOL (logS)": -5.7753996,
"LogP": 2.592200000000001,
"Molecular Weight": 269.72799999999995,
"QED": 0.8832801798814127
} | C13H16ClNO3 | ['[1*]C(=O)CO', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CO', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']]] |
CCCn1nc(C(=O)Nc2ccc3c4c(cccc24)CC3)ccc1=O | {
"ESOL (logS)": -6.5261862000000015,
"LogP": 3.1574000000000018,
"Molecular Weight": 333.39100000000013,
"QED": 0.7975209516389135
} | C20H19N3O2 | ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c3c(cccc13)CC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c3c(cccc13)CC2', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']]] |
COc1ccc(CN(C)C(=O)CC2CCOCC2)c2cccnc12 | {
"ESOL (logS)": -7.213809400000001,
"LogP": 3.0185000000000013,
"Molecular Weight": 328.412,
"QED": 0.8464647242673163
} | C19H24N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c2ncccc12', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[15*]C1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c2ncccc12', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1CCOCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c2ncccc12', ['8', '16']]] |
COc1ccc(OC)c(CN(CCO)C(=O)c2sccc2C)c1 | {
"ESOL (logS)": -8.409939600000001,
"LogP": 2.708420000000001,
"Molecular Weight": 335.425,
"QED": 0.8450960465548858
} | C17H21NO4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[14*]c1sccc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']], ['[4*]C[8*]', '[16... |
O=C1N/C(=C\c2ccc(N3CCCC3)cc2)C(=O)N1Cc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.444403600000003,
"LogP": 4.033100000000004,
"Molecular Weight": 381.86300000000006,
"QED": 0.642151727354905
} | C21H20ClN3O2 | ['[7*]=C1NC(=O)N([10*])C1=O', '[7*]=Cc1ccc([16*])cc1', '[5*]N1CCCC1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[5*]N1CCCC1', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=C1NC(=O)N([10*])C1=O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[8*]C[8*]', '[7*]=C1NC(=O)N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COc1ccc(Cl)cc1-c1nnc(S)n1Cc1ccccc1 | {
"ESOL (logS)": -6.946116600000002,
"LogP": 3.9441000000000024,
"Molecular Weight": 331.82800000000003,
"QED": 0.7359232137975004
} | C16H14ClN3OS | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[9*]n1c([14*])nnc1S', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1S', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c([14*])nnc1S', '[16*]c1ccc(Cl)cc1[16*]', ['14', '16']]] |
CCOc1ccccc1C(=O)NC(CC(=O)O)c1cccs1 | {
"ESOL (logS)": -8.5525064,
"LogP": 3.092600000000001,
"Molecular Weight": 319.38199999999995,
"QED": 0.8220644507981366
} | C16H17NO4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])CC(=O)O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C([8*])CC(=O)O', '[14*]c1cccs1', ['8', '14']]] |
NC(=O)CSc1nnc(NCc2ccco2)s1 | {
"ESOL (logS)": -6.194079799999999,
"LogP": 1.3206,
"Molecular Weight": 270.339,
"QED": 0.7687899859668205
} | C9H10N4O2S2 | ['[4*]CC(N)=O', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CS(=O)(=O)N1CCC2OCCC2(C(=O)NCc2ccccn2)C1 | {
"ESOL (logS)": -4.595577400000002,
"LogP": 0.13840000000000163,
"Molecular Weight": 339.4170000000001,
"QED": 0.8427744752221911
} | C15H21N3O4S | ['[12*]S(C)(=O)=O', '[5*]N1CCC2OCCC2([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC2OCCC2([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC2OCCC2([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
C#C[C@@H]1[C@H](NC(=O)/C(=N/OC)c2csc(N)n2)C(=O)N1S(=O)(=O)O | {
"ESOL (logS)": -3.9335684000000013,
"LogP": -1.7925999999999993,
"Molecular Weight": 373.37200000000007,
"QED": 0.17891290717526573
} | C11H11N5O6S2 | ['[15*][C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1C#C', '[5*]N[5*]', '[1*]C(=O)/C(=N/OC)c1csc(N)n1'] | [['[1*]C(=O)/C(=N/OC)c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1C#C', ['5', '15']]] |
CN(Cc1cn(-c2ccc(Cl)cc2)nn1)Cc1ncnn1C | {
"ESOL (logS)": -6.107416799999999,
"LogP": 1.6811999999999998,
"Molecular Weight": 317.784,
"QED": 0.7161298269315548
} | C14H16ClN7 | ['[5*]N([5*])C', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccc(Cl)cc1', '[4*]C[8*]', '[14*]c1ncnn1C'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ncnn1C', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CCCCCCCCCC[N+](C)(C)C | {
"ESOL (logS)": -10.157397000000001,
"LogP": 3.833300000000003,
"Molecular Weight": 200.39,
"QED": 0.39180327831915346
} | C13H30N+ | ['[4*]CCCCCCCCCC', '[5*][N+](C)(C)C'] | [['[4*]CCCCCCCCCC', '[5*][N+](C)(C)C', ['4', '5']]] |
CCN(Cc1c(F)cccc1F)C(=O)NCc1ncn(C)n1 | {
"ESOL (logS)": -6.277534,
"LogP": 1.8250000000000002,
"Molecular Weight": 309.32,
"QED": 0.9162215804790085
} | C14H17F2N5O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1c(F)cccc1F', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
Cn1c(N)c(C(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccccc2)c(=O)n(C)c1=O | {
"ESOL (logS)": -9.029152400000001,
"LogP": 2.692100000000001,
"Molecular Weight": 479.5370000000002,
"QED": 0.322845642882229
} | C24H22FN5O3S | ['[16*]c1c(N)n(C)c(=O)n(C)c1=O', '[4*]CC([6*])=O', '[11*]S[11*]', '[9*]n1c([14*])cnc1[14*]', '[16*]c1ccc(F)cc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1c(N)n(C)c(=O)n(C)c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])cnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])cnc1[14*]', ['11', '14']], ['[9*]n1c([14*])cnc1[14*]', '[16*]c1ccc(F)cc1', [... |
Cc1noc(C)c1CNC(=O)NCCc1ccccc1C(F)(F)F | {
"ESOL (logS)": -7.438112800000002,
"LogP": 3.352140000000002,
"Molecular Weight": 341.333,
"QED": 0.876317144767688
} | C16H18F3N3O2 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[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']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]... |
COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)c(-n2cc(CO)nn2)s1 | {
"ESOL (logS)": -10.581294000000003,
"LogP": 5.038220000000004,
"Molecular Weight": 534.0670000000002,
"QED": 0.301366381191602
} | C22H24ClN7O3S2 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C', '[9*]n1cc([14*])nn1', '[8*]CO'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[8*]CO', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n... |
O=C(N/N=C/c1cccs1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -8.307083000000002,
"LogP": 4.417700000000003,
"Molecular Weight": 383.86,
"QED": 0.5054598225568587
} | C19H14ClN3O2S | ['[6*]C(=O)N/N=C/c1cccs1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)N/N=C/c1cccs1', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2cc3ccccc3cc12.Cl.Cl | {
"ESOL (logS)": -7.606803200000004,
"LogP": 3.7552000000000034,
"Molecular Weight": 521.4560000000004,
"QED": 0.18689266039008653
} | C26H26Cl2N8 | ['C(=N/NC1=NCCN1)\\c1c2ccccc2c(/C=N/NC2=NCCN2)c2cc3ccccc3cc12', 'Cl', 'Cl'] | [] |
Cc1cc(=O)oc2cc(OCCSC(=S)N(C)C)ccc12 | {
"ESOL (logS)": -6.403071400000001,
"LogP": 3.0599200000000017,
"Molecular Weight": 323.439,
"QED": 0.4893298210109171
} | C15H17NO3S2 | ['[16*]c1ccc2c(C)cc(=O)oc2c1', '[3*]O[3*]', '[4*]CC[4*]', '[11*]SC(=S)N(C)C'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']], ['[4*]CC[4*]', '[11*]SC(=S)N(C)C', ['4', '11']]] |
CCNC(=O)N1CCn2cccc2C1c1cccc(F)c1 | {
"ESOL (logS)": -4.643366600000001,
"LogP": 2.761700000000001,
"Molecular Weight": 287.338,
"QED": 0.9057809505260257
} | C16H18FN3O | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCn2cccc2C1c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCn2cccc2C1c1cccc(F)c1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']]] |
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC)c1=O | {
"ESOL (logS)": -4.412271800000001,
"LogP": -1.7102999999999982,
"Molecular Weight": 280.284,
"QED": 0.6276462969109258
} | C12H16N4O4 | ['[8*]CC=C', '[9*]n1c(=O)n([9*])c(=O)n([9*])c1=O', '[8*]CC=C', '[1*]C(=O)C[8*]', '[5*]NC'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[8*]CC=C', '[9*]n1c(=O)n([9*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]CC=C', '[9*]n1c(=O)n([9*])c(=O)n([9*])c1=O', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n([9*])c(=O)n([9*])c1=O', ['8', '9']]] |
CN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3ccc(F)cc3F)cc2F)ccn1 | {
"ESOL (logS)": -11.780090400000002,
"LogP": 4.266900000000002,
"Molecular Weight": 524.5070000000001,
"QED": 0.2501255450731964
} | C25H23F3N8O2 | ['[5*]N(C)C', '[4*]CC[8*]', '[9*]n1cnnc1[14*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C(=O)N/N=C/c1ccc(F)cc1F'] | [['[1*]C(=O)N/N=C/c1ccc(F)cc1F', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[9*]n1cn... |
COc1ccc(Cl)cc1-c1c(SCC(O)CN2CCN(c3ncccn3)CC2)c(O)nc2ccc(C(F)(F)F)cc12 | {
"ESOL (logS)": -12.164276000000005,
"LogP": 5.353400000000005,
"Molecular Weight": 606.0700000000004,
"QED": 0.2576710008279877
} | C28H27ClF3N5O3S | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[16*]c1ccc2nc(O)c([16*])c([16*])c2c1', '[11*]S[11*]', '[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc2nc(O)c([16*])c([16*])c2c1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc2nc(O)c([16*])... |
CC(C)OCCN1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)CC1 | {
"ESOL (logS)": -7.729489000000001,
"LogP": 2.4984,
"Molecular Weight": 334.4350000000001,
"QED": 0.8012632140605052
} | C19H27FN2O2 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@@H]1[15*]', ['6', '15']], ['[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1cccc(F)c1', ['15', '16']]] |
Cn1cc(-c2ccn3c(C(=O)N[C@@H]4CCN(C#N)C4)cnc3c2)cn1 | {
"ESOL (logS)": -4.2538876,
"LogP": 1.0199799999999997,
"Molecular Weight": 335.37100000000004,
"QED": 0.721705908809744
} | C17H17N7O | ['[16*]c1cnn(C)c1', '[14*]c1cnc2cc([16*])ccn12', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1CCN(C#N)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCN(C#N)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnc2cc([16*])ccn12', ['6', '14']], ['[16*]c1cnn(C)c1', '[14*]c1cnc2cc([16*])ccn12', ['16', '16']]] |
COc1ccc(NC(=O)COc2ccccc2Cl)cc1OC | {
"ESOL (logS)": -8.070973000000002,
"LogP": 3.3747000000000016,
"Molecular Weight": 321.7600000000001,
"QED": 0.8858898866228059
} | C16H16ClNO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl', '[3*]OC'] | [['[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([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
Cc1noc(C)c1CNC(=O)c1cccnc1Nc1cccc(F)c1 | {
"ESOL (logS)": -7.392677800000001,
"LogP": 3.4991400000000015,
"Molecular Weight": 340.35800000000006,
"QED": 0.7429540989134673
} | C18H17FN4O2 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
C[C@@H](c1ccco1)N(C)C(=O)C[C@H]1OC(=O)c2ccccc21 | {
"ESOL (logS)": -6.345325200000001,
"LogP": 3.100800000000002,
"Molecular Weight": 299.32599999999996,
"QED": 0.8139273490056644
} | C17H17NO4 | ['[4*][C@H]([8*])C', '[14*]c1ccco1', '[5*]N([5*])C', '[1*]C(=O)C[C@H]1OC(=O)c2ccccc21'] | [['[1*]C(=O)C[C@H]1OC(=O)c2ccccc21', '[5*]N([5*])C', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*][C@H]([8*])C', '[14*]c1ccco1', ['8', '14']]] |
CCc1nnsc1C(=O)N(CC)CC1CCOC1 | {
"ESOL (logS)": -5.8875269999999995,
"LogP": 1.5991,
"Molecular Weight": 269.36999999999995,
"QED": 0.8144547175897172
} | C12H19N3O2S | ['[8*]CC', '[14*]c1nnsc1[14*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[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([6*])=O', '[14*]c1nnsc1[14*]', ['6', '14']], ['[8*]CC', '[14*]c1nnsc1[14*]', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
O=C(Cc1ccc(F)cc1)NCc1ccc(-n2cccc2)cc1 | {
"ESOL (logS)": -7.443246200000001,
"LogP": 3.4753000000000016,
"Molecular Weight": 308.356,
"QED": 0.7691355670378873
} | C19H17FN2O | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(CN1CCCC1=O)Nc1cccc(OC(=O)C2CC=CCC2)c1 | {
"ESOL (logS)": -6.913645000000002,
"LogP": 2.5092000000000008,
"Molecular Weight": 342.39500000000015,
"QED": 0.5067239212432207
} | C19H22N2O4 | ['[1*]C(=O)C[8*]', '[10*]N1CCCC1=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[10*]N1CCCC1=O', ['8', '10']]] |
CCCCN(C)S(=O)(=O)NCc1sccc1C | {
"ESOL (logS)": -7.807224,
"LogP": 2.12282,
"Molecular Weight": 276.427,
"QED": 0.8290870514661245
} | C11H20N2O2S2 | ['[4*]CCCC', '[5*]NS(=O)(=O)N([5*])C', '[4*]C[8*]', '[14*]c1sccc1C'] | [['[4*]CCCC', '[5*]NS(=O)(=O)N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]NS(=O)(=O)N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1sccc1C', ['8', '14']]] |
N#Cc1ccc(N2[C@H]3CC[C@@H]2C[C@H](O)C3)cc1Cl | {
"ESOL (logS)": -3.648369400000001,
"LogP": 2.703780000000001,
"Molecular Weight": 262.74,
"QED": 0.8465318384176702
} | C14H15ClN2O | ['[16*]c1ccc(C#N)c(Cl)c1', '[5*]N1[C@@H]2CC[C@H]1C[C@@H](O)C2'] | [['[5*]N1[C@@H]2CC[C@H]1C[C@@H](O)C2', '[16*]c1ccc(C#N)c(Cl)c1', ['5', '16']]] |
Cc1nc2cc(NC(=O)Cc3c(C)noc3C)ccc2s1 | {
"ESOL (logS)": -5.668679000000001,
"LogP": 3.390760000000002,
"Molecular Weight": 301.371,
"QED": 0.8048434529377504
} | C15H15N3O2S | ['[16*]c1ccc2sc(C)nc2c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2sc(C)nc2c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1nnnn1C(Cc1cccc(F)c1)C(=O)N(C)CC1CC1 | {
"ESOL (logS)": -7.0345582,
"LogP": 1.7728199999999998,
"Molecular Weight": 317.36800000000017,
"QED": 0.8144076680488401
} | C16H20FN5O | ['[9*]n1nnnc1C', '[1*]C(=O)C([8*])C[8*]', '[16*]c1cccc(F)c1', '[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C([8*])C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([8*])C[8*]', '[9*]n1nnnc1C', ['8', '9']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)C([8*])C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCN(CC1CC[NH2+]CC1)C(=O)c1ccccc1F | {
"ESOL (logS)": -5.107738400000001,
"LogP": 1.2612,
"Molecular Weight": 265.352,
"QED": 0.874096061045706
} | C15H22FN2O+ | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC[NH2+]CC1', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[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([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC[NH2+]CC1', ['8', '15']]] |
N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(-c3ccoc3)c2c1 | {
"ESOL (logS)": -7.528248500000001,
"LogP": 4.636170000000003,
"Molecular Weight": 355.3970000000001,
"QED": 0.3678097997254502
} | C22H17N3O2 | ['[16*]c1cc([16*])c2cc(C(=N)N)ccc2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c2cc(C(=N)N)ccc2c1', ['6', '16']], ['[16*]c1cc([16*])c2cc(C(=N)N)ccc2c1', '[16*]c1ccoc1', ['16', '16']]] |
C=CCn1c(=O)n(-c2ccccc2F)c2ncccc21 | {
"ESOL (logS)": -5.0482788,
"LogP": 2.5123000000000006,
"Molecular Weight": 269.279,
"QED": 0.685339986055932
} | C15H12FN3O | ['[8*]CC=C', '[9*]n1c(=O)n([9*])c2ncccc21', '[16*]c1ccccc1F'] | [['[8*]CC=C', '[9*]n1c(=O)n([9*])c2ncccc21', ['8', '9']], ['[9*]n1c(=O)n([9*])c2ncccc21', '[16*]c1ccccc1F', ['9', '16']]] |
Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C=O)CC1 | {
"ESOL (logS)": -12.725651400000002,
"LogP": 4.781400000000005,
"Molecular Weight": 624.737,
"QED": 0.26812512660408705
} | C31H35F3N8OS | ['[9*]n1c(C#N)cc2c(C)c([16*])ccc21', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2s1', '[8*]CC(F)(F)F', '[4*]CC[8*]', '[5*]N1CCN(C=O)CC1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCN(C=O)CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2s1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[9*]n1c(C#N)cc2c(C)c([16*])ccc21', ['8', '9']], ['[8*]CC(F)(F)F', '[14*]c1cc2c([14*])ncnc2s1', [... |
CC(O)CN1CCN(CCOc2ccc3ccccc3c2)CC1 | {
"ESOL (logS)": -7.2961698,
"LogP": 2.2170000000000005,
"Molecular Weight": 314.4290000000001,
"QED": 0.8867694325705049
} | C19H26N2O2 | ['[4*]CC(C)O', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']], ['[4*]CC(C)O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
CC12CN3CC(C)(CN(C1)C3C1=CC=CC3N=CC=C13)C2=O | {
"ESOL (logS)": -3.038591200000001,
"LogP": 1.4145999999999999,
"Molecular Weight": 295.3860000000001,
"QED": 0.7337558048210627
} | C18H21N3O | ['CC12CN3CC(C)(CN(C1)C3C1=CC=CC3N=CC=C13)C2=O'] | [] |
CCc1onc(C)c1NC(=O)Cc1noc2ccccc12 | {
"ESOL (logS)": -5.979605200000001,
"LogP": 2.867820000000001,
"Molecular Weight": 285.303,
"QED": 0.7967389312860665
} | C15H15N3O3 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12', ['8', '14']]] |
CC(NC(=O)NCCc1nnc2n1CCC2)C1COc2ccccc21 | {
"ESOL (logS)": -6.2221139999999995,
"LogP": 1.6306999999999994,
"Molecular Weight": 341.415,
"QED": 0.8660690549525272
} | C18H23N5O2 | ['[4*]C(C)C1COc2ccccc21', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nnc2n1CCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C1COc2ccccc21', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']]] |
Cc1cnn(CC(=O)Nc2ccc(C)c3cn[nH]c23)c1 | {
"ESOL (logS)": -4.6031218,
"LogP": 2.0149399999999997,
"Molecular Weight": 269.30800000000005,
"QED": 0.7633842964766783
} | C14H15N5O | ['[9*]n1cc(C)cn1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c2cn[nH]c12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c2cn[nH]c12', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(C)cn1', ['8', '9']]] |
CC12CCC3C(CCC4=C(Oc5ccccc5)C(=O)CCC43C)C1CCC2=O | {
"ESOL (logS)": -6.930057400000004,
"LogP": 5.494100000000005,
"Molecular Weight": 378.5120000000003,
"QED": 0.682911619315795
} | C25H30O3 | ['[3*]OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O', '[16*]c1ccccc1'] | [['[3*]OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O', '[16*]c1ccccc1', ['3', '16']]] |
CN1CCC2(CCCCC2=O)C12C(=O)Nc1ccc(Cl)cc12 | {
"ESOL (logS)": -3.4125968000000007,
"LogP": 2.952400000000001,
"Molecular Weight": 318.80400000000003,
"QED": 0.7998335086865379
} | C17H19ClN2O2 | ['CN1CCC2(CCCCC2=O)C12C(=O)Nc1ccc(Cl)cc12'] | [] |
NC(=O)N(O)c1ccc2c(c1)Cc1ccccc1-2 | {
"ESOL (logS)": -3.4008474,
"LogP": 2.5321000000000007,
"Molecular Weight": 240.26199999999997,
"QED": 0.506709035770454
} | C14H12N2O2 | ['NC(=O)N(O)c1ccc2c(c1)Cc1ccccc1-2'] | [] |
O=NNC(=O)N(C1CCCCC1)C1CCCCC1 | {
"ESOL (logS)": -5.473969200000001,
"LogP": 3.344800000000002,
"Molecular Weight": 253.3459999999999,
"QED": 0.6190101207924188
} | C13H23N3O2 | ['[1*]C(=O)NN=O', '[5*]N([5*])[5*]', '[15*]C1CCCCC1', '[15*]C1CCCCC1'] | [['[1*]C(=O)NN=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
O=C(O)Cc1cc(Cl)ccc1Oc1cc(Cl)ccc1Cl | {
"ESOL (logS)": -7.849514400000002,
"LogP": 5.066200000000002,
"Molecular Weight": 331.5820000000001,
"QED": 0.8508419886645533
} | C14H9Cl3O3 | ['[8*]CC(=O)O', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(Cl)ccc1Cl', ['3', '16']], ['[8*]CC(=O)O', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
Cn1cncc1CN1CC(N(CC2CCN(C(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc([14C]#N)ccc21 | {
"ESOL (logS)": -10.686425300338001,
"LogP": 3.9560800000000027,
"Molecular Weight": 607.7572419900002,
"QED": 0.39547822373027025
} | C31H39N7O4S | ['[14*]c1cncn1C', '[4*]C[8*]', '[5*]N1CC([15*])Cc2cc([14C]#N)ccc21', '[5*]N([5*])[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[12*]S(=O)(=O)c1ccccn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N1CC([15*])Cc2cc([14C]#N)ccc21', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccn1', ['5', '12']], ['[5*]N... |
CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -6.356497600000001,
"LogP": 3.853900000000002,
"Molecular Weight": 333.313,
"QED": 0.791261121807272
} | C17H14F3N3O | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(F)c2[nH]ccc2c1-c1nc(C(N)=O)c(-c2ccc(N3CCNC(C)(C)C3)cc2)o1 | {
"ESOL (logS)": -7.708034400000003,
"LogP": 4.224520000000004,
"Molecular Weight": 447.51400000000024,
"QED": 0.43486007261782383
} | C25H26FN5O2 | ['[16*]c1c(C)cc(F)c2[nH]ccc12', '[14*]c1nc([14*])c([14*])o1', '[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCNC(C)(C)C1'] | [['[5*]N1CCNC(C)(C)C1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1nc([14*])c([14*])o1', ['6', '14']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1c(C)cc(F)c2[nH]ccc12', ['14', '16']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COC1=CC(=O)c2c(ccc3cc(O)ccc23)C1=O | {
"ESOL (logS)": -3.3727552000000003,
"LogP": 2.4547000000000008,
"Molecular Weight": 254.24099999999999,
"QED": 0.8485790363703184
} | C15H10O4 | ['COC1=CC(=O)c2c(ccc3cc(O)ccc23)C1=O'] | [] |
COc1cc(-c2nn(CNCCc3ccccc3)c(=S)o2)cc(OC)c1OC | {
"ESOL (logS)": -10.718785300000002,
"LogP": 3.6881900000000023,
"Molecular Weight": 401.48800000000017,
"QED": 0.433068964533796
} | C20H23N3O4S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[9*]n1nc([14*])oc1=S', '[5*]NC[8*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]NC[8*]', ['4', '5']], ['[5*]NC[8*]', '[9*]n1nc([14*])oc1=S', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8'... |
Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NCc2ccccn2)C3)c1-c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -11.208248000000005,
"LogP": 6.585120000000005,
"Molecular Weight": 501.5520000000002,
"QED": 0.3136424745884326
} | C30H26F3N3O | ['[16*]c1cccc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1Cc2ccc([16*])cc2C1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1Cc2ccc([16*])cc2C1', ['5', '16']], ['[5*]N[5*]', '[15*]C1Cc2ccc([16*])cc2C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]C(F)(F)F', '[... |
CCN(C(=O)/C=C/c1ccc(F)cc1)[C@H](C)Cc1ccc(OC)cc1 | {
"ESOL (logS)": -9.730977200000002,
"LogP": 4.327200000000004,
"Molecular Weight": 341.42600000000004,
"QED": 0.7017683959252333
} | C21H24FNO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', '[4*][C@H](C)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@H](C)C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', ['7', '7']], ['[4*][C@H](C)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(Oc2cc(F)ccc2O[C@@H]2CCC[C@@H](N)[C@H]2O)cc1 | {
"ESOL (logS)": -6.692529,
"LogP": 3.5459200000000006,
"Molecular Weight": 331.387,
"QED": 0.8991813393348206
} | C19H22FNO3 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[3*]O[3*]', '[15*][C@@H]1CCC[C@@H](N)[C@H]1O'] | [['[3*]O[3*]', '[15*][C@@H]1CCC[C@@H](N)[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']]] |
COc1ccc(NC(=O)C2CC2)cc1S(N)(=O)=O | {
"ESOL (logS)": -4.515315,
"LogP": 0.6911,
"Molecular Weight": 270.31,
"QED": 0.8405209224472988
} | C11H14N2O4S | ['[3*]OC', '[16*]c1ccc([16*])c(S(N)(=O)=O)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(S(N)(=O)=O)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(S(N)(=O)=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
O=C(Nc1cccc(C(F)(F)F)c1)Nn1cnc2ccccc21 | {
"ESOL (logS)": -5.389039800000001,
"LogP": 3.830700000000001,
"Molecular Weight": 320.27400000000006,
"QED": 0.7537109082711815
} | C15H11F3N4O | ['[1*]C(=O)Nn1cnc2ccccc21', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)Nn1cnc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(C#CCNC(=O)C2CCCC2)cc1 | {
"ESOL (logS)": -4.939917599999999,
"LogP": 2.3531000000000004,
"Molecular Weight": 257.3329999999999,
"QED": 0.8441281404877583
} | C16H19NO2 | ['[3*]OC', '[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC#Cc1ccc([16*])cc1', ['3', '16']], ['[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
COc1ccc(COc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2F)cn1 | {
"ESOL (logS)": -11.011399400000002,
"LogP": 5.489300000000004,
"Molecular Weight": 472.4420000000002,
"QED": 0.33310465725108224
} | C24H20F4N4O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[14*]c1nnc2c([16*])c([16*])ccn12', '[8*]C[8*]', '[15*]C1CC1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[8*]C[8*]', '[14*]c1nnc2c([16*])c([16*])ccn12', ['8', '14']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[8*]C(F)(F)F', ... |
COC(=O)c1cc(-c2ccc(C)cc2)[nH]n1 | {
"ESOL (logS)": -3.7648716,
"LogP": 2.1717199999999997,
"Molecular Weight": 216.24,
"QED": 0.7825514337733389
} | C12H12N2O2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(CN1CCOCC1)OC(=O)c1cc2ccccc2o1 | {
"ESOL (logS)": -5.7193412,
"LogP": 2.3103,
"Molecular Weight": 289.331,
"QED": 0.8084528848920549
} | C16H19NO4 | ['[4*]CC([4*])C', '[5*]N1CCOCC1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']]] |
C#CCOC(=O)Nc1ccc(Br)cn1 | {
"ESOL (logS)": -3.9136941999999997,
"LogP": 2.0257999999999994,
"Molecular Weight": 255.071,
"QED": 0.822310352159968
} | C9H7BrN2O2 | ['[4*]CC#C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc(Br)cn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccc(Br)cn1', ['5', '14']]] |
CCOC(=O)NCc1nn(C)c(=O)c2ccccc12 | {
"ESOL (logS)": -4.027090199999999,
"LogP": 1.1795999999999993,
"Molecular Weight": 261.281,
"QED": 0.9000123292862906
} | C13H15N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nn(C)c(=O)c2ccccc12'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nn(C)c(=O)c2ccccc12', ['8', '14']]] |
CCCC(C)CC(=O)N(C)c1ccc(Cl)cn1 | {
"ESOL (logS)": -7.207701200000001,
"LogP": 3.5241000000000025,
"Molecular Weight": 254.76100000000002,
"QED": 0.8055117988017835
} | C13H19ClN2O | ['[1*]C(=O)CC(C)CCC', '[5*]N([5*])C', '[14*]c1ccc(Cl)cn1'] | [['[1*]C(=O)CC(C)CCC', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1ccc(Cl)cn1', ['5', '14']]] |
O=C(NC(C(=O)c1ccccc1)N1CCCCC1)c1cccs1 | {
"ESOL (logS)": -7.2451734000000005,
"LogP": 3.1728000000000014,
"Molecular Weight": 328.43699999999995,
"QED": 0.8577955475525535
} | C18H20N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([4*])C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCCCC1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([4*])C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])C([6*])=O', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C([4*])C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1CC[C@H]1COC(=O)/C=C/c1ccc(O)c(O)c1 | {
"ESOL (logS)": -9.808143600000003,
"LogP": 3.348200000000004,
"Molecular Weight": 440.44800000000015,
"QED": 0.278996510308115
} | C24H24O8 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@@H]1CC[C@@H]1[15*]', '[4*]C[8*]', '[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*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['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']], ['[4*]C[8*]', '[15*][C@@H]1CC[C@@... |
COc1ccccc1CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 | {
"ESOL (logS)": -10.491151400000003,
"LogP": 3.4802000000000026,
"Molecular Weight": 494.6170000000004,
"QED": 0.5829269777283174
} | C26H30N4O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[13*]C1SC(N2CCCCC2)=NC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[13*]C1SC(N2CC... |
COC(=O)c1ccccc1NC(=O)C(C)CC(N)=O | {
"ESOL (logS)": -5.364158199999999,
"LogP": 0.9232,
"Molecular Weight": 264.28099999999995,
"QED": 0.7724620332139001
} | C13H16N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C(C)CC(N)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CCC(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)COC3)cc1 | {
"ESOL (logS)": -8.063266800000001,
"LogP": 3.3270000000000017,
"Molecular Weight": 325.3640000000001,
"QED": 0.8275260800712771
} | C19H19NO4 | ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCN1CCN(C(=O)C(C)(C)Oc2ccccc2C)CC1 | {
"ESOL (logS)": -5.861931,
"LogP": 2.3165199999999997,
"Molecular Weight": 290.4070000000001,
"QED": 0.8529150506529435
} | C17H26N2O2 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
NC(=O)c1n[nH]c2ccc(NC(=O)c3ccc4ccccc4c3O)cc12 | {
"ESOL (logS)": -5.4262722,
"LogP": 2.7729,
"Molecular Weight": 346.34600000000006,
"QED": 0.4555366451219909
} | C19H14N4O3 | ['[6*]C(N)=O', '[14*]c1n[nH]c2ccc([16*])cc12', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', ['5', '16']], ['[6*]C(N)=O', '[14*]c1n[nH]c2ccc([16*])cc12', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1O', ['6', '16']]] |
Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4C(C)C)ccc32)cc1 | {
"ESOL (logS)": -9.478485800000005,
"LogP": 5.430540000000005,
"Molecular Weight": 448.5880000000002,
"QED": 0.5658831086414341
} | C26H28N2O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCc2cc([16*])ccc21', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['6', '16']], ['[8*]C(C)C', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
Cc1cc(Nc2cc(C3CC3)n[nH]2)nc(Nc2cc(Br)cc(C(F)(F)F)c2)n1 | {
"ESOL (logS)": -9.3842818,
"LogP": 5.654020000000002,
"Molecular Weight": 453.266,
"QED": 0.46528904518791825
} | C18H16BrF3N6 | ['[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1cc([16*])cc(Br)c1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])cc(Br)c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc(Br)c1', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1',... |
O=C(Nc1nc(-c2ccco2)n[nH]1)c1ccc(OC(F)F)cc1 | {
"ESOL (logS)": -6.902173000000001,
"LogP": 2.918400000000001,
"Molecular Weight": 320.255,
"QED": 0.7537324822423059
} | C14H10F2N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1ccco1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
Cc1c(C(=O)NCC2C3Cc4ccccc4C23)cnn1-c1ccncc1 | {
"ESOL (logS)": -6.426986200000001,
"LogP": 2.891420000000001,
"Molecular Weight": 344.41800000000006,
"QED": 0.7916027062566262
} | C21H20N4O | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1C2Cc3ccccc3C12', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[15*]C1C2Cc3ccccc3C12', ['8', '15']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
O=C(O)C1Cc2ccccc2N1C(=O)CC[C@@H](CCc1ccccc1)C(=O)O | {
"ESOL (logS)": -9.774754600000001,
"LogP": 3.1427000000000014,
"Molecular Weight": 381.4280000000001,
"QED": 0.7324533887765163
} | C22H23NO5 | ['[6*]C(=O)O', '[5*]N1c2ccccc2CC1[13*]', '[1*]C(=O)CC[C@@H](CC[8*])C(=O)O', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[C@@H](CC[8*])C(=O)O', '[5*]N1c2ccccc2CC1[13*]', ['1', '5']], ['[6*]C(=O)O', '[5*]N1c2ccccc2CC1[13*]', ['6', '13']], ['[1*]C(=O)CC[C@@H](CC[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1cccc(COC(=O)c2cn[nH]c2)c1 | {
"ESOL (logS)": -6.1010512,
"LogP": 2.1654,
"Molecular Weight": 246.266,
"QED": 0.8210036662052941
} | C13H14N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cn[nH]c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COCC(C)NC(=O)C1CC(=O)N(C)C1c1cccnc1 | {
"ESOL (logS)": -5.4901992,
"LogP": 0.7520999999999998,
"Molecular Weight": 291.351,
"QED": 0.8688374768465514
} | C15H21N3O3 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1C([15*])CC(=O)N1C', '[16*]c1cccnc1'] | [['[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']], ['[1*]C([6*])=O', '[13*]C1C([15*])CC(=O)N1C', ['6', '15']], ['[13*]C1C([15*])CC(=O)N1C', '[16*]c1cccnc1', ['13', '16']]] |
CN(C)c1ccc(-c2cc(-n3ccnc3)ncn2)cc1 | {
"ESOL (logS)": -4.884023,
"LogP": 2.3953000000000007,
"Molecular Weight": 265.32,
"QED": 0.7292510219729953
} | C15H15N5 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])ncn1', '[9*]n1ccnc1'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1ccnc1', '[14*]c1cc([14*])ncn1', ['9', '14']], ['[14*]c1cc([14*])ncn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1 | {
"ESOL (logS)": -11.579572200000005,
"LogP": 6.504200000000005,
"Molecular Weight": 471.6010000000004,
"QED": 0.3221773775020828
} | C29H33N3O3 | ['[4*][C@@H](C[8*])C(C)C', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1ccoc1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['[4*][C@@H](C[8*])C(C)C', '[16*]c1ccc(O)cc1', ['8', '16']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[15*]C1CCCCC1', ['9', '15']], ['[9*]n1c([14*])nc2cc([16*]... |
Cc1ccc(OCc2nnc3ccc(N)cn23)cc1 | {
"ESOL (logS)": -4.6259362,
"LogP": 2.19892,
"Molecular Weight": 254.29300000000003,
"QED": 0.7777818496258612
} | C14H14N4O | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc2ccc(N)cn12'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nnc2ccc(N)cn12', ['8', '14']]] |
O=C(c1ccc(Cl)cc1)c1ccc(OCCCCCCCCCCOc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1 | {
"ESOL (logS)": -22.219653199999996,
"LogP": 10.033999999999992,
"Molecular Weight": 603.5860000000005,
"QED": 0.08904289570976477
} | C36H36Cl2O4 | ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCCCCCCCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CCCCCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(... |
CCOCC(=O)NCCc1csc(-c2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -8.693945600000001,
"LogP": 3.1587000000000014,
"Molecular Weight": 324.833,
"QED": 0.8508176239791851
} | C15H17ClN2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCc1ccc(-n2c3c(cc(C#N)c2=O)CNCC3)cc1 | {
"ESOL (logS)": -3.929813,
"LogP": 1.9172799999999999,
"Molecular Weight": 279.34299999999996,
"QED": 0.9133640712151664
} | C17H17N3O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[9*]n1c2c(cc(C#N)c1=O)CNCC2'] | [['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c2c(cc(C#N)c1=O)CNCC2', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(O)CC1=C/C(=C\c2ccc(F)c3ccccc23)c2ccc(F)cc21 | {
"ESOL (logS)": -7.571846600000003,
"LogP": 5.530300000000004,
"Molecular Weight": 348.34800000000007,
"QED": 0.6755700506776194
} | C22H14F2O2 | ['[7*]=C1C=C(CC(=O)O)c2cc(F)ccc21', '[7*]=Cc1ccc(F)c2ccccc12'] | [['[7*]=C1C=C(CC(=O)O)c2cc(F)ccc21', '[7*]=Cc1ccc(F)c2ccccc12', ['7', '7']]] |
Cc1ccc(CNC(=O)N2CCC(CN3CCOCC3)CC2)c(C)c1 | {
"ESOL (logS)": -6.289080600000002,
"LogP": 2.557240000000001,
"Molecular Weight": 345.48700000000014,
"QED": 0.9121050573400289
} | C20H31N3O2 | ['[16*]c1ccc(C)cc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1C', ['8', '16']]] |
CCCCOC1CC(c2ccc(OCc3ccc(OC)cc3)c(OC)c2)N(C)O1 | {
"ESOL (logS)": -12.315612600000005,
"LogP": 4.733800000000004,
"Molecular Weight": 401.50300000000016,
"QED": 0.5364366333355677
} | C23H31NO5 | ['[4*]CCCC', '[3*]O[3*]', '[13*]C1CC([13*])N(C)O1', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1CC([13*])N(C)O1', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1... |
CC(C)Oc1ccc(Cl)c(C(=O)N2CCCC2c2cnn(C)c2)n1 | {
"ESOL (logS)": -6.669560800000001,
"LogP": 3.2330000000000014,
"Molecular Weight": 348.834,
"QED": 0.8506693396025538
} | C17H21ClN4O2 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1ccc(Cl)c([14*])n1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(Cl)c([14*])n1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)c([14*])n1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1cnn(C)c1', ['13', '16']]] |
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 | {
"ESOL (logS)": -9.423511600000001,
"LogP": 3.7029000000000023,
"Molecular Weight": 440.43300000000016,
"QED": 0.1667945543221867
} | C21H16N2O7S | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[N+](=O)[O-]'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[N+](=O)[O-]', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']]] |
CCOC(=O)C1CCN(c2cccc(CO)c2)CC1 | {
"ESOL (logS)": -5.3364814,
"LogP": 1.9584000000000001,
"Molecular Weight": 263.337,
"QED": 0.8436648471923531
} | C15H21NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1cccc([16*])c1', '[8*]CO'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]CO', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(CN1CCN(c2ccccc2)CC1)N1CCc2[nH]c3ccccc3c2C1 | {
"ESOL (logS)": -5.928949600000001,
"LogP": 2.8748000000000014,
"Molecular Weight": 374.4880000000001,
"QED": 0.7666075435156338
} | C23H26N4O | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[5*]N1CCc2[nH]c3ccccc3c2C1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2[nH]c3ccccc3c2C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
O=C(COc1ccccc1)N[C@H](Cc1ccccc1)C(=O)C(F)(F)F | {
"ESOL (logS)": -8.7765178,
"LogP": 2.9243000000000015,
"Molecular Weight": 351.324,
"QED": 0.8345156176494684
} | C18H16F3NO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@H](C[8*])C(=O)C(F)(F)F', '[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*]c1ccccc1', ['3', '16']], ['[4*][C@H](C[8*])C(=O)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C[8*])C(=O)C(F)(F)F', '[16*]c1ccccc1', ['8', '16']]] |
Cc1occc1-c1nnc(SCC#N)n1Cc1ccccc1 | {
"ESOL (logS)": -7.279983400000001,
"LogP": 3.5105000000000013,
"Molecular Weight": 310.382,
"QED": 0.6745500263186225
} | C16H14N4OS | ['[16*]c1ccoc1C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CC#N', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC#N', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccoc1C', ['14', '16']]] |
CN(Cc1cc(-c2ccccc2)no1)C(=O)CCc1ccsc1 | {
"ESOL (logS)": -8.556219200000001,
"LogP": 3.9943000000000035,
"Molecular Weight": 326.42099999999994,
"QED": 0.6877820242982388
} | C18H18N2O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1', '[1*]C(=O)CC[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccsc1', ['8', '16']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.