smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCN1CCCC(c2cc(OC)ccc2OC)C1 | {
"ESOL (logS)": -7.0496782000000024,
"LogP": 3.2932000000000023,
"Molecular Weight": 263.38100000000003,
"QED": 0.8133743607751582
} | C16H25NO2 | ['[4*]CCC', '[5*]N1CCCC([15*])C1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[16*]c1ccc([16*])c([16*])c1', ['15', '16']]] |
CCCNC(=O)CCNC(=O)N1CCCC1C1CCCCC1 | {
"ESOL (logS)": -7.6085248,
"LogP": 2.657,
"Molecular Weight": 309.4540000000001,
"QED": 0.7921577080605298
} | C17H31N3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[15*]C1CCCCC1', ['13', '15']]] |
C/C(=N\Nc1nc(SCC(=O)c2ccc3c(c2)OCO3)n[nH]1)c1ccc(F)cc1 | {
"ESOL (logS)": -9.1179588,
"LogP": 3.483600000000001,
"Molecular Weight": 413.4340000000001,
"QED": 0.26459568368083386
} | C19H16FN5O3S | ['[14*]c1n[nH]c(N/N=C(\\C)c2ccc(F)cc2)n1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c(N/N=C(\\C)c2ccc(F)cc2)n1', ['11', '14']]] |
CS(=O)(=O)N1CCN(c2nc3c(c(=O)[nH]2)CCCCC3)CC1 | {
"ESOL (logS)": -3.023668400000001,
"LogP": 0.12040000000000006,
"Molecular Weight": 326.4220000000002,
"QED": 0.78029619760133
} | C14H22N4O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCN([5*])CC1', '[14*]c1nc2c(c(=O)[nH]1)CCCCC2'] | [['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2c(c(=O)[nH]1)CCCCC2', ['5', '14']]] |
O=C1NCCN(Cc2ncccc2C(F)(F)F)C1c1ccccc1 | {
"ESOL (logS)": -5.6223448000000005,
"LogP": 2.773500000000001,
"Molecular Weight": 335.32900000000006,
"QED": 0.9381102358221736
} | C17H16F3N3O | ['[5*]N1CCNC(=O)C1[13*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ncccc1[16*]', ['8', '16']], ['[5*]N1CCNC(=O)C1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CC1CCCC(C)N1C(=O)CNc1ccn(-c2ncccc2Cl)n1 | {
"ESOL (logS)": -6.527593000000001,
"LogP": 3.1221000000000014,
"Molecular Weight": 347.8500000000001,
"QED": 0.9225535099998533
} | C17H22ClN5O | ['[5*]N1C(C)CCCC1C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', ['9', '14']]] |
C[C@H](Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2ccc(F)cc2c(=O)n1-c1cccc(Cl)c1 | {
"ESOL (logS)": -7.719582200000003,
"LogP": 3.913300000000002,
"Molecular Weight": 512.9360000000003,
"QED": 0.34717429023129576
} | C26H18ClFN8O | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1ncnc(N)c1C#Cc1cnccn1', '[9*]n1c([14*])nc2ccc(F)cc2c1=O', '[16*]c1cccc(Cl)c1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc(N)c1C#Cc1cnccn1', ['5', '14']], ['[4*][C@H]([8*])C', '[9*]n1c([14*])nc2ccc(F)cc2c1=O', ['8', '14']], ['[9*]n1c([14*])nc2ccc(F)cc2c1=O', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
Fc1ccccc1-c1csc(NCc2ccco2)n1 | {
"ESOL (logS)": -6.787993000000001,
"LogP": 4.154300000000003,
"Molecular Weight": 274.32,
"QED": 0.7761474771807867
} | C14H11FN2OS | ['[16*]c1ccccc1F', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1F', ['14', '16']]] |
COC(=O)c1c(C)[nH]c(C(=O)NC(C)c2cc(C)ccc2OC)c1C | {
"ESOL (logS)": -7.311829000000002,
"LogP": 3.226160000000002,
"Molecular Weight": 344.4110000000001,
"QED": 0.8162281210348895
} | C19H24N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(C)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[4*]C([8*])C', ... |
N[C@H]1CCC[C@@H](N(C(=O)c2ccccc2OCc2ccccc2)C2CC2)C1 | {
"ESOL (logS)": -8.884094800000002,
"LogP": 4.140100000000003,
"Molecular Weight": 364.48900000000015,
"QED": 0.8380099473468725
} | C23H28N2O2 | ['[15*][C@@H]1CCC[C@H](N)C1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CCC[C@H](N)C1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', ... |
O=c1[nH]c(-c2cc(Br)ccn2)nc2ccsc12 | {
"ESOL (logS)": -3.9303250000000007,
"LogP": 2.809100000000001,
"Molecular Weight": 308.16,
"QED": 0.7518168180136434
} | C11H6BrN3OS | ['[14*]c1nc2ccsc2c(=O)[nH]1', '[14*]c1cc(Br)ccn1'] | [['[14*]c1nc2ccsc2c(=O)[nH]1', '[14*]c1cc(Br)ccn1', ['14', '14']]] |
CNN(C)c1nnc(-c2ccccc2C)s1 | {
"ESOL (logS)": -4.4298292,
"LogP": 2.0841199999999995,
"Molecular Weight": 234.32800000000003,
"QED": 0.8255794391501334
} | C11H14N4S | ['[14*]c1nnc(N(C)NC)s1', '[16*]c1ccccc1C'] | [['[14*]c1nnc(N(C)NC)s1', '[16*]c1ccccc1C', ['14', '16']]] |
Cc1c(C)c2c(c(C)c1OC(=O)OC(C)(C)C)CCC(C)(/C=C1\SC(=O)N(Cc3ccccc3)C1=O)O2 | {
"ESOL (logS)": -9.861681000000008,
"LogP": 6.788960000000007,
"Molecular Weight": 523.6510000000003,
"QED": 0.24787891879075152
} | C29H33NO6S | ['[7*]=CC1(C)CCc2c(C)c([16*])c(C)c(C)c2O1', '[3*]O[3*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[7*]=C1SC(=O)N([10*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[7*]=CC1(C)CCc2c(C)c([16*])c(C)c(C)c2O1', ['3', '16']], ['[7*]=CC1(C)CCc2c(C)c([16*])c(C)c(C)c2O1', '[7*]=C1SC(=O)N([10*])C1=O', ['7', '7']], ['[8*]C[8*]', '[7*]=C1SC(=O)N([... |
Cc1ccccc1SCCCNS(C)(=O)=O | {
"ESOL (logS)": -6.9008997999999995,
"LogP": 2.02642,
"Molecular Weight": 259.39599999999996,
"QED": 0.6278543970549696
} | C11H17NO2S2 | ['[16*]c1ccccc1C', '[11*]S[11*]', '[4*]CCC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[11*]S[11*]', '[16*]c1ccccc1C', ['11', '16']]] |
NCc1ccc(Cl)cc1 | {
"ESOL (logS)": -2.4591072,
"LogP": 1.7987,
"Molecular Weight": 141.601,
"QED": 0.6343479541352415
} | C7H8ClN | ['[8*]CN', '[16*]c1ccc(Cl)cc1'] | [['[8*]CN', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cn1ncnc1NC(=O)N[C@H](c1ccccc1)c1ccncc1 | {
"ESOL (logS)": -5.586095,
"LogP": 2.1212,
"Molecular Weight": 308.345,
"QED": 0.7729214577598285
} | C16H16N6O | ['[14*]c1ncnn1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnn1C', ['5', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Cc1cn([C@H]2C[C@H](OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H... | {
"ESOL (logS)": -106.23025259999991,
"LogP": 9.476479999999984,
"Molecular Weight": 5678.720999999988,
"QED": 0.01245042074916685
} | C175H227N54O95P17S17 | ['[9*]n1cc(C)c(N)nc1=O', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', '[3*]OP(=O)(S)O[3*]', '[4*]C[8*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', '[9*]n1ccc(N)nc1=O', '[3*]OP(=O)(S)O[3*]', '[4*]C[8*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', '[9*]n1cc(C)c(=O)[nH]c1=O', '[3*]OP(=O)(S)O[3*]', '[4*]C[8*]', '[13*][C@H]1... | [['[3*]OP(=O)(S)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(S)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(S)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(S)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(S)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(S)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(S)O[3*]', '[... |
CCOC(=O)c1ccc(Nc2cn[nH]c(=O)n2)cc1 | {
"ESOL (logS)": -4.569244599999999,
"LogP": 1.0851999999999997,
"Molecular Weight": 260.253,
"QED": 0.7984145978166345
} | C12H12N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cn[nH]c(=O)n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1cn[nH]c(=O)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=S(=O)(Cc1ccc(Br)cc1)NCc1ccco1 | {
"ESOL (logS)": -7.000129600000002,
"LogP": 2.6617000000000015,
"Molecular Weight": 330.2030000000001,
"QED": 0.9168704729760349
} | C12H12BrNO3S | ['[8*]CS([12*])(=O)=O', '[16*]c1ccc(Br)cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
FC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccncc3)CC2)c1 | {
"ESOL (logS)": -5.6079764,
"LogP": 3.6194000000000006,
"Molecular Weight": 366.4120000000001,
"QED": 0.820886159078698
} | C17H17F3N4S | ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', '[5*]NC(=S)N1CCN([5*])CC1', '[16*]c1ccncc1'] | [['[5*]NC(=S)N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]NC(=S)N1CCN([5*])CC1', '[16*]c1ccncc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1[nH]c2ccccc2c1CCNc1nc(NCc2ccc(=O)[nH]c2)c2nc[nH]c2n1 | {
"ESOL (logS)": -8.8152332,
"LogP": 3.09762,
"Molecular Weight": 414.473,
"QED": 0.2784733491614313
} | C22H22N8O | ['[16*]c1c(C)[nH]c2ccccc12', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1nc([14*])c2nc[nH]c2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(=O)[nH]c1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2nc[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2nc[nH]c2n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1c(C)[nH]c2ccccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(=O)[nH]c1', ['8', '16']]] |
Brc1ccc(-c2nc(CN3CC=CCC3)co2)cc1 | {
"ESOL (logS)": -6.276632400000001,
"LogP": 3.866000000000003,
"Molecular Weight": 319.202,
"QED": 0.8045050700202829
} | C15H15BrN2O | ['[16*]c1ccc(Br)cc1', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[5*]N1CC=CCC1'] | [['[4*]C[8*]', '[5*]N1CC=CCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
CCc1ccc(C(O)CCCC(=O)N2CCOCC2)cc1 | {
"ESOL (logS)": -7.2788692,
"LogP": 2.3115000000000006,
"Molecular Weight": 291.39099999999996,
"QED": 0.8747683102580043
} | C17H25NO3 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CCCC([8*])O', '[5*]N1CCOCC1'] | [['[1*]C(=O)CCCC([8*])O', '[5*]N1CCOCC1', ['1', '5']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)CCCC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Oc1ccc2cc(S[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2c1 | {
"ESOL (logS)": -3.249996,
"LogP": 1.0764999999999996,
"Molecular Weight": 308.355,
"QED": 0.6635892752636299
} | C15H16O5S | ['[16*]c1ccc2cc(O)ccc2c1', '[11*]S[11*]', '[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O'] | [['[11*]S[11*]', '[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O', ['11', '13']], ['[11*]S[11*]', '[16*]c1ccc2cc(O)ccc2c1', ['11', '16']]] |
COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@@H]2[C@H](OC)CO[C@H]12 | {
"ESOL (logS)": -9.672731600000004,
"LogP": 4.357900000000003,
"Molecular Weight": 522.7830000000004,
"QED": 0.5113446552383919
} | C22H21BrClN3O5 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(Br)c(Cl)c1', '[3*]O[3*]', '[15*][C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2[15*]', '[3*]OC'] | [['[3*]O[3*]', '[15*][C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2[15*]', ['3', '15']], ['[3*]OC', '[15*][C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2[15*]', ['3', '15']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12'... |
C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -12.160374800000005,
"LogP": 7.034100000000008,
"Molecular Weight": 630.7890000000003,
"QED": 0.21091528833843662
} | C39H42N4O4 | ['[10*]N1C[C@H](C)[C@@H]([13*])OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O', '[8*][C@H](C)CO', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*][C@H](C)CO', '[10*]N1C[C@H](C)[C@@H]([13*])OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O', ['8', '10']], ['[4*]C[8*]', '[10*]N1C[C@H](C)[C@... |
CCN(CC)c1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1 | {
"ESOL (logS)": -9.121603400000001,
"LogP": 3.8023000000000025,
"Molecular Weight": 328.41200000000003,
"QED": 0.8397088157688766
} | C19H24N2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*... |
CCOC(=O)COC(=O)c1cc(Br)ccc1F | {
"ESOL (logS)": -5.8817168,
"LogP": 2.3081000000000005,
"Molecular Weight": 305.099,
"QED": 0.8010858377516081
} | C11H10BrFO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(Br)ccc1F'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1F', ['6', '16']]] |
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 | {
"ESOL (logS)": -8.015029000000007,
"LogP": 7.7029000000000085,
"Molecular Weight": 469.7100000000003,
"QED": 0.2346919345548029
} | C30H47NO3 | ['[15*][C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N\\O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N\\O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
CCOc1ccccc1NC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C | {
"ESOL (logS)": -10.629852000000003,
"LogP": 5.3157600000000045,
"Molecular Weight": 428.5360000000001,
"QED": 0.4327468378138618
} | C26H28N4O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1nc(C)c2c(C)c([16*])c(C)nc21', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1nc(C)c2c(C)c([16*])c(C)nc21', ['8', '16']], ['[9*]n1nc(C)c2c(C)c([16*])c(C)nc21', '[16*]c1ccccc1', ['9', '16'... |
CC(c1cc2ccccc2o1)N(C)C(=O)c1ccc[nH]c1=O | {
"ESOL (logS)": -5.4944302,
"LogP": 2.9543,
"Molecular Weight": 296.32599999999996,
"QED": 0.8077351988545439
} | C17H16N2O3 | ['[4*]C([8*])C', '[14*]c1cc2ccccc2o1', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']], ['[4*]C([8*])C', '[14*]c1cc2ccccc2o1', ['8', '14']]] |
COc1ccc(-c2c(C#N)c(N)nc3c2C2CCC(C3)N2C)cc1F | {
"ESOL (logS)": -4.938188600000001,
"LogP": 3.0415800000000015,
"Molecular Weight": 338.386,
"QED": 0.9107646078881212
} | C19H19FN4O | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[16*]c1c(C#N)c(N)nc2c1C1CCC(C2)N1C'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[16*]c1ccc([16*])c(F)c1', '[16*]c1c(C#N)c(N)nc2c1C1CCC(C2)N1C', ['16', '16']]] |
COC(=O)[C@@]12Oc3ccc(-c4ccc(O)c5c4O[C@]4(C(=O)OC)C(=C(O)C[C@H](CO)[C@H]4O)C5=O)c(O)c3C(=O)C1=C(O)C[C@H](C)[C@H]2O | {
"ESOL (logS)": -6.1224354000000005,
"LogP": 1.1365999999999994,
"Molecular Weight": 654.5770000000002,
"QED": 0.22847443868368497
} | C32H30O15 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@@]12Oc3ccc([16*])c(O)c3C(=O)C1=C(O)C[C@H](C)[C@H]2O', '[15*][C@H]1CC(O)=C2C(=O)c3c(O)ccc([16*])c3O[C@@]2([15*])[C@@H]1O', '[1*]C([6*])=O', '[3*]OC', '[8*]CO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@@]12Oc3ccc([16*])c(O)c3C(=O)C1=C(O)C[C@H](C)[C@H]2O', ['6', '13']], ['[1*]C([6*])=O', '[15*][C@H]1CC(O)=C2C(=O)c3c(O)ccc([16*])c3O[C@@]2([15*])[C@@H]1O', ['6', '13']], ['[8*]CO', '[15*][C@H]1CC(O)=C2C(=O)c3c(O)... |
OC[C@H]1OC(c2ccc(Cl)c(Cc3nnc(C4CCCCC4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -7.0461382000000015,
"LogP": 2.3449000000000004,
"Molecular Weight": 454.9760000000002,
"QED": 0.5475580788874602
} | C21H27ClN2O5S | ['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C[8*]', '[14*]c1nnc([14*])s1', '[15*]C1CCCCC1'] | [['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[8*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']], ['[13*]C1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[16*]c1ccc(Cl)c([16*])c1', ['13', '16']], ['[14*]c1nnc([14*])s1', '[15*]C1CCCCC1', ['14',... |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N... | {
"ESOL (logS)": -65.92589370000005,
"LogP": -7.291929999999908,
"Molecular Weight": 2434.807999999998,
"QED": 0.008450444533558792
} | C112H168N28O31S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1... |
COc1ccc(C)cc1NC(=O)CNC(=O)c1cccc(C)n1 | {
"ESOL (logS)": -6.3944036,
"LogP": 2.07554,
"Molecular Weight": 313.357,
"QED": 0.885372440422978
} | C17H19N3O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc(C)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']]] |
CCn1nc(NC(=O)Cc2ccc(OC)cc2)c2cc3cc(C)ccc3nc21 | {
"ESOL (logS)": -8.050203400000003,
"LogP": 4.1026200000000035,
"Molecular Weight": 374.44400000000013,
"QED": 0.5709005521456314
} | C22H22N4O2 | ['[8*]CC', '[9*]n1nc([14*])c2cc3cc(C)ccc3nc21', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nc([14*])c2cc3cc(C)ccc3nc21', ['5', '14']], ['[8*]CC', '[9*]n1nc([14*])c2cc3cc(C)ccc3nc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(O)c2c1C(c1ccc(O)cc1)NCC2 | {
"ESOL (logS)": -4.015304200000001,
"LogP": 2.3415,
"Molecular Weight": 271.3160000000001,
"QED": 0.7843095351690326
} | C16H17NO3 | ['[3*]OC', '[16*]c1ccc(O)c2c1C(c1ccc(O)cc1)NCC2'] | [['[3*]OC', '[16*]c1ccc(O)c2c1C(c1ccc(O)cc1)NCC2', ['3', '16']]] |
C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(F)c1)Oc1ccccc1-3 | {
"ESOL (logS)": -6.404470800000003,
"LogP": 5.851200000000005,
"Molecular Weight": 387.4540000000001,
"QED": 0.569048535691226
} | C25H22FNO2 | ['C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(F)c1)Oc1ccccc1-3'] | [] |
COC(=O)CCC(=O)N(CC1=CC2N=CC=C2C=C1)C1CC1 | {
"ESOL (logS)": -7.0161256,
"LogP": 1.8061999999999998,
"Molecular Weight": 300.3580000000001,
"QED": 0.7028943254155561
} | C17H20N2O3 | ['[3*]OC', '[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', '[4*]CC1=CC2N=CC=C2C=C1', '[15*]C1CC1'] | [['[1*]C(=O)CCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC1=CC2N=CC=C2C=C1', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']]] |
CCOC(=O)N1CCN(C(=O)c2ccc(OCC)nn2)CC1 | {
"ESOL (logS)": -4.8131436,
"LogP": 0.7896000000000001,
"Molecular Weight": 308.3380000000001,
"QED": 0.8173164027045577
} | C14H20N4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', [... |
O=C(Nc1scnc1-c1ccc(F)cc1)c1ccon1 | {
"ESOL (logS)": -5.466989200000001,
"LogP": 3.1895000000000016,
"Molecular Weight": 289.29100000000005,
"QED": 0.8036710413244229
} | C13H8FN3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncsc1[14*]', '[16*]c1ccc(F)cc1', '[14*]c1ccon1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncsc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccon1', ['6', '14']], ['[14*]c1ncsc1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1cc(C)c2[nH]c(=O)c(-c3[nH]cnc3-c3ccccc3)cc2c1 | {
"ESOL (logS)": -5.658616400000001,
"LogP": 4.202040000000002,
"Molecular Weight": 315.37600000000003,
"QED": 0.5820854090322872
} | C20H17N3O | ['[16*]c1cc2cc(C)cc(C)c2[nH]c1=O', '[14*]c1nc[nH]c1[14*]', '[16*]c1ccccc1'] | [['[14*]c1nc[nH]c1[14*]', '[16*]c1cc2cc(C)cc(C)c2[nH]c1=O', ['14', '16']], ['[14*]c1nc[nH]c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(N2C=Nc3c(c(=O)n(C)c(=O)n3C)C2c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 | {
"ESOL (logS)": -8.816438400000003,
"LogP": 4.214700000000003,
"Molecular Weight": 518.5770000000002,
"QED": 0.3479076030781505
} | C30H26N6O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1C=Nc2c(c(=O)n(C)c(=O)n2C)C1c1cn([9*])nc1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1C=Nc2c(c(=O)n(C)c(=O)n2C)C1c1cn([9*])nc1[14*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1C=Nc2c(c(=O)n(C)c(=O)n2C)C1c1cn([9*])nc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[5*]N1C=Nc2c(c(=O)n(C)c(=O)n2C)C1c1cn([9*])nc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(C(=O)N(C)C)cc1 | {
"ESOL (logS)": -7.547910400000001,
"LogP": 3.367720000000001,
"Molecular Weight": 346.8140000000001,
"QED": 0.9026087660271178
} | C18H19ClN2O3 | ['[16*]c1ccc(Cl)cc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1 | {
"ESOL (logS)": -8.093817000000001,
"LogP": 3.916280000000002,
"Molecular Weight": 400.4130000000001,
"QED": 0.4745372944401749
} | C23H17FN4O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc([16*])c(F)n1', '[9*]n1nc([14*])c2ccccc2c1=O', '[8*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])c(F)n1', ['3', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[9*]n1nc([14*])c2ccccc2c1=O', '[14*]c1ccc([16*])c(F)n1', ['14', '16']]] |
Cc1ccc(C(=O)NC2CCCc3occc32)c(C)n1 | {
"ESOL (logS)": -4.684327600000001,
"LogP": 3.098840000000002,
"Molecular Weight": 270.33199999999994,
"QED": 0.9119080873346026
} | C16H18N2O2 | ['[16*]c1ccc(C)nc1C', '[1*]C([6*])=O', '[5*]NC1CCCc2occc21'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2occc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1C', ['6', '16']]] |
CCN(CC)c1ccc(/C=C2/SC(Nc3ccccc3Cl)=NC2=O)cc1 | {
"ESOL (logS)": -8.921922000000002,
"LogP": 5.268600000000004,
"Molecular Weight": 385.9200000000001,
"QED": 0.7119766981536123
} | C20H20ClN3OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[7*]=Cc1ccc([16*])cc1', '[5*]NC1=NC(=O)C(=[7*])S1', '[16*]c1ccccc1Cl'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[5*]NC1=NC(=O)C(=[7*])S1', '[16*]c1ccccc1Cl', ['5', '16']], ['[7*]=Cc1ccc([16*])cc1', '[5*]NC1=NC(=O)C(=[7*])S1', ['7', '7']]] |
COCCN1C(=O)CC2C1CCN2C(=O)c1c(C)noc1C | {
"ESOL (logS)": -4.8501112,
"LogP": 0.7532400000000001,
"Molecular Weight": 307.35,
"QED": 0.8203801099352027
} | C15H21N3O4 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCC2C1CC(=O)N2[10*]', '[1*]C([6*])=O', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N1CCC2C1CC(=O)N2[10*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']], ['[4*]CC[8*]', '[5*]N1CCC2C1CC(=O)N2[10*]', ['8', '10']]] |
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCF | {
"ESOL (logS)": -43.0170536,
"LogP": 10.0425,
"Molecular Weight": 862.3029999999985,
"QED": 0.02949843608458507
} | C49H96FNO9 | ['[4*]C[C@H]([4*])[C@H](O)[C@H](O)CCCCCCCCCCCCCC', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@H](O)C(O)[C@H]1O', '[8*]CO', '[5*]N[5*]', '[1*]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCF'] | [['[1*]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCF', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@H]([4*])[C@H](O)[C@H](O)CCCCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@H](O)C(O)[C@H]1O', ['3', '13']], ['[4*]C[C@H]([4*])[C@H](O)[C@H](O)CCCCCCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[8*]CO', '[13*][C@H]1O[... |
CN(Cc1ccc(Cl)cc1)C(=O)CCn1nc2ccccn2c1=O | {
"ESOL (logS)": -6.7325754,
"LogP": 2.1981,
"Molecular Weight": 344.802,
"QED": 0.7125906598842374
} | C17H17ClN4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[1*]C(=O)CC[8*]', '[9*]n1nc2ccccn2c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCc1nc2n(n1)CCCC2NC(=O)N1CCC2(C1)OCCO2 | {
"ESOL (logS)": -3.3758562000000008,
"LogP": 0.8338000000000001,
"Molecular Weight": 321.38100000000014,
"QED": 0.8725422462562245
} | C15H23N5O3 | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C([1*])=O', '[5*]N1CCC2(C1)OCCO2'] | [['[1*]C([1*])=O', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(C1)OCCO2', ['1', '5']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']]] |
Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1ccccc1 | {
"ESOL (logS)": -8.028090600000002,
"LogP": 4.215720000000003,
"Molecular Weight": 359.38500000000016,
"QED": 0.5773135703322866
} | C21H17N3O3 | ['[16*]c1ccc(C)c([16*])c1', '[14*]c1nc2ncccc2o1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[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']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[14*]c1nc2ncccc2o1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCc2ccccc2C1 | {
"ESOL (logS)": -5.500011000000001,
"LogP": 3.6876400000000027,
"Molecular Weight": 331.419,
"QED": 0.7181898313372935
} | C21H21N3O | ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1C', ['6', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(C(C)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 | {
"ESOL (logS)": -8.789009,
"LogP": 3.2120000000000015,
"Molecular Weight": 345.39500000000004,
"QED": 0.83458858336138
} | C19H23NO5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['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']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '... |
CC(C)(C)Oc1cc(CNC(=O)NCCC2=CCCC2)ccn1 | {
"ESOL (logS)": -8.159939600000001,
"LogP": 3.558500000000002,
"Molecular Weight": 317.43300000000005,
"QED": 0.7886034085632941
} | C18H27N3O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC1=CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC1=CCCC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
Cc1ccc(NC(=O)C[NH+](CCc2ccccc2)[C@H]2CCOC2)c(C)c1 | {
"ESOL (logS)": -8.307430400000001,
"LogP": 2.1584399999999997,
"Molecular Weight": 353.4860000000002,
"QED": 0.8010499927485285
} | C22H29N2O2+ | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*][NH+]([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[15*][C@H]1CCOC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[5*][NH+]([5*])[5*]', '[15*][C@H]1CCOC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(S(=O)(=O)N(C)Cc2nc3ccccc3[nH]2)c(C)s1 | {
"ESOL (logS)": -6.478837000000001,
"LogP": 3.0619400000000008,
"Molecular Weight": 335.45400000000006,
"QED": 0.7966823655218916
} | C15H17N3O2S2 | ['[12*]S(=O)(=O)c1cc(C)sc1C', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(C)sc1C', ['5', '12']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
Nc1cccc2c(Nc3cccc(O)c3)nccc12 | {
"ESOL (logS)": -4.4736978,
"LogP": 3.2662000000000004,
"Molecular Weight": 251.28900000000004,
"QED": 0.6111942702766744
} | C15H13N3O | ['[14*]c1nccc2c(N)cccc12', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[5*]N[5*]', '[14*]c1nccc2c(N)cccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']]] |
CCCCC(CCCC)(c1ccc(O)c(CC)c1)c1ccc(O)c(CC)c1 | {
"ESOL (logS)": -13.601211200000007,
"LogP": 6.889100000000008,
"Molecular Weight": 368.56100000000015,
"QED": 0.4791793722291254
} | C25H36O2 | ['[8*]C([8*])(CCCC)CCCC', '[16*]c1ccc(O)c([16*])c1', '[8*]CC', '[16*]c1ccc(O)c([16*])c1', '[8*]CC'] | [['[8*]C([8*])(CCCC)CCCC', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*]C([8*])(CCCC)CCCC', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*]CC', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*]CC', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
O=C(NC1CCCC(C(F)(F)F)C1)c1ccnc(-n2ccnc2)c1 | {
"ESOL (logS)": -5.792130600000001,
"LogP": 3.1182000000000016,
"Molecular Weight": 338.333,
"QED": 0.9353506331732703
} | C16H17F3N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC([15*])C1', '[8*]C(F)(F)F', '[14*]c1cc([16*])ccn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[8*]C(F)(F)F', '[15*]C1CCCC([15*])C1', ['8', '15']], ['[9*]n1ccnc1', '[14*]c1cc([16*])ccn1', ['9', '14']]] |
O=c1c(Br)c(OCc2ccccc2)cnn1-c1ccccc1 | {
"ESOL (logS)": -7.002303400000001,
"LogP": 3.5740000000000016,
"Molecular Weight": 357.20700000000005,
"QED": 0.7170995842971808
} | C17H13BrN2O2 | ['[9*]n1ncc([16*])c(Br)c1=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ncc([16*])c(Br)c1=O', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ncc([16*])c(Br)c1=O', '[16*]c1ccccc1', ['9', '16']]] |
NC(=O)C1CCN(C(=O)NCCOc2ccc3c(c2)OCO3)C1 | {
"ESOL (logS)": -5.2661316,
"LogP": 0.3108999999999993,
"Molecular Weight": 321.3330000000001,
"QED": 0.7598729456091068
} | C15H19N3O5 | ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', ['6', '15']]] |
CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -13.153362000000005,
"LogP": 6.301200000000007,
"Molecular Weight": 454.1300000000001,
"QED": 0.32590697585890666
} | C27H36ClNOSi | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC=[7*]', '[7*]=CC#CC(C)(C)C', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC[Si](C)(C)c1ccc(Cl)cc1'] | [['[3*]OC[Si](C)(C)c1ccc(Cl)cc1', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=[7*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=[7*]', '[7*]=CC#CC(C)(C)C', ['7', '7']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1 | {
"ESOL (logS)": -11.518108200000004,
"LogP": 4.270100000000004,
"Molecular Weight": 439.34600000000006,
"QED": 0.4597241393039576
} | C21H27BrO5 | ['[1*]C(=O)C(CCC)CCC', '[3*]O[3*]', '[4*]C[8*]', '[7*]=C1CC([13*])([13*])OC1=O', '[8*]CO', '[7*]=Cc1ccc(Br)cc1'] | [['[1*]C(=O)C(CCC)CCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[7*]=C1CC([13*])([13*])OC1=O', '[7*]=Cc1ccc(Br)cc1', ['7', '7']], ['[4*]C[8*]', '[7*]=C1CC([13*])([13*])OC1=O', ['8', '13']], ['[8*]CO', '[7*]=C1CC([13*])([13*])OC1=O', ['8', '13']]] |
COc1c(Cl)cccc1NC(=O)C1CCCN1C(C)=O | {
"ESOL (logS)": -5.083614799999999,
"LogP": 2.298,
"Molecular Weight": 296.754,
"QED": 0.9308904483282066
} | C14H17ClN2O3 | ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
CC(C)c1nc(CCN(C)C(=O)c2nc3c(s2)CCCC3)no1 | {
"ESOL (logS)": -7.008649000000002,
"LogP": 2.8430000000000017,
"Molecular Weight": 334.44500000000016,
"QED": 0.840530847492772
} | C16H22N4O2S | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[4*]CC[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1nc2c(s1)CCCC2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2c(s1)CCCC2', ['6', '14']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CC(C)(C)CC(=O)NCCCCNc1ccnc2cc(Cl)ccc12 | {
"ESOL (logS)": -9.765519000000001,
"LogP": 4.632700000000003,
"Molecular Weight": 347.89000000000004,
"QED": 0.7176340022662887
} | C19H26ClN3O | ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']]] |
COC(=O)c1ccccc1C(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.254416600000001,
"LogP": 2.843300000000001,
"Molecular Weight": 258.24799999999993,
"QED": 0.627721978099304
} | C15H11FO3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[6*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
O=C(O)c1ccc(OC/C=C/Cn2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)c3ccc(-n4cncn4)cc32)cc1 | {
"ESOL (logS)": -13.181294000000003,
"LogP": 4.715000000000004,
"Molecular Weight": 585.6200000000001,
"QED": 0.23113275997117488
} | C34H27N5O5 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC=[7*]', '[7*]=CC[8*]', '[9*]n1c(=O)c2ccc([16*])cc2n([9*])c1=O', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[9*]n1cncn1'] | [['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC=[7*]', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[9*]n1c(=O)c2ccc([16*])cc2n([9*])c1=O', ['8', '9']], ['[8*]C([8*])[8*]', '[9*]n1c(=O)c2ccc([16*])cc2n([9*])c1=O... |
CS(=O)(=O)Nc1ccncc1Oc1cccc(Cl)c1 | {
"ESOL (logS)": -6.148500200000001,
"LogP": 2.8988000000000014,
"Molecular Weight": 298.75100000000003,
"QED": 0.9421074342377926
} | C12H11ClN2O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1ccncc1[16*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[16*]c1ccncc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']]] |
COc1ccc(CCN2C(=O)CN(C3CCCCCC3)C(=O)C2c2ccc(OC(C)C)c(OC)c2)cc1OC | {
"ESOL (logS)": -13.445357000000005,
"LogP": 5.177000000000005,
"Molecular Weight": 538.6850000000003,
"QED": 0.3882992221724546
} | C31H42N2O6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC[8*]', '[10*]N1CC(=O)N([10*])C([13*])C1=O', '[15*]C1CCCCCC1', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C(C)C', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC[8*]', '[10*]N1CC(=O)N([10*])C([13*])C1=O', ... |
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)cc3)C2)C1c1ccccc1F | {
"ESOL (logS)": -8.842239000000005,
"LogP": 4.759000000000005,
"Molecular Weight": 435.4950000000002,
"QED": 0.6864013800299468
} | C26H26FNO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC2=C(C(=O)CC([15*])C2)C1[15*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[16*]c1ccccc1F'] | [['[1*]C(=O)C1=C(C)NC2=C(C(=O)CC([15*])C2)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C1=C(C)NC2=C(C(=O)CC([15*])C2)C1[15*]', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[1*]C(=O)C1=C(C)NC2=C(C(=O)CC([15*])C2)C1[15*]', '[16*]c1ccccc1F... |
CC(C)c1nc2cc(Br)cnc2n1CCO | {
"ESOL (logS)": -4.9467584,
"LogP": 2.3095000000000003,
"Molecular Weight": 284.157,
"QED": 0.9405834383326377
} | C11H14BrN3O | ['[8*]C(C)C', '[9*]n1c([14*])nc2cc(Br)cnc21', '[8*]CCO'] | [['[8*]CCO', '[9*]n1c([14*])nc2cc(Br)cnc21', ['8', '9']], ['[8*]C(C)C', '[9*]n1c([14*])nc2cc(Br)cnc21', ['8', '14']]] |
COc1cc(C(=O)NC2CC(N3CCN(C)CC3)C2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 | {
"ESOL (logS)": -10.966224200000003,
"LogP": 4.556500000000003,
"Molecular Weight": 613.166,
"QED": 0.31346316173406763
} | C33H37ClN8O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC([15*])C1', '[5*]N1CCN(C)CC1', '[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC([15*])C1', ['5', '15']], ['[5*]N1CCN(C)CC1', '[15*]C1CC([15*])C1',... |
Nc1csc2nc(-c3cc(F)ccc3F)nn12 | {
"ESOL (logS)": -3.2084098,
"LogP": 2.3182,
"Molecular Weight": 252.249,
"QED": 0.7227006509454337
} | C10H6F2N4S | ['[14*]c1nc2scc(N)n2n1', '[16*]c1cc(F)ccc1F'] | [['[14*]c1nc2scc(N)n2n1', '[16*]c1cc(F)ccc1F', ['14', '16']]] |
Cc1ccc2c(c1)/C(=N/NC(=S)NO)C(=O)N2CN(C)C | {
"ESOL (logS)": -3.7011654000000003,
"LogP": 0.4181199999999996,
"Molecular Weight": 307.37900000000013,
"QED": 0.5546123500567727
} | C13H17N5O2S | ['Cc1ccc2c(c1)/C(=N/NC(=S)NO)C(=O)N2CN(C)C'] | [] |
COc1ccc(COC(=O)C(C)c2ccsc2)cc1 | {
"ESOL (logS)": -7.259681400000002,
"LogP": 3.603600000000003,
"Molecular Weight": 276.357,
"QED": 0.7826519519044639
} | C15H16O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C([8*])C', '[16*]c1ccsc1'] | [['[1*]C(=O)C([8*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C([8*])C', '[16*]c1ccsc1', ['8', '16']]] |
CCCS(=O)(=O)N1CCCC1C(=O)Nc1ccc(F)cc1OC | {
"ESOL (logS)": -7.3308396,
"LogP": 1.9769999999999999,
"Molecular Weight": 344.4080000000001,
"QED": 0.8560655363531687
} | C15H21FN2O4S | ['[12*]S(=O)(=O)CCC', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
Cc1c(-c2ccccc2)n(C2CCCCC2)c2ccc(C(=O)O)cc12 | {
"ESOL (logS)": -7.595947800000003,
"LogP": 5.820120000000005,
"Molecular Weight": 333.431,
"QED": 0.6559400614633808
} | C22H23NO2 | ['[9*]n1c([14*])c(C)c2cc([16*])ccc21', '[16*]c1ccccc1', '[15*]C1CCCCC1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[9*]n1c([14*])c(C)c2cc([16*])ccc21', ['6', '16']], ['[9*]n1c([14*])c(C)c2cc([16*])ccc21', '[15*]C1CCCCC1', ['9', '15']], ['[9*]n1c([14*])c(C)c2cc([16*])ccc21', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccccc1 | {
"ESOL (logS)": -4.89092,
"LogP": 1.9661,
"Molecular Weight": 331.33500000000004,
"QED": 0.6221098048288387
} | C18H13N5O2 | ['[6*]C(=O)Nn1cnc2c(cnn2[9*])c1=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[6*]C(=O)Nn1cnc2c(cnn2[9*])c1=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)Nn1cnc2c(cnn2[9*])c1=O', '[16*]c1ccccc1', ['9', '16']]] |
CO/N=C(\N)c1cccc(-c2cc(-c3ccc(/C(N)=N/OC)cc3Cl)on2)c1 | {
"ESOL (logS)": -8.2440976,
"LogP": 3.195400000000001,
"Molecular Weight": 399.838,
"QED": 0.3726571742655069
} | C19H18ClN5O3 | ['[16*]c1cccc(/C(N)=N/OC)c1', '[14*]c1cc([14*])on1', '[16*]c1ccc(/C(N)=N/OC)cc1Cl'] | [['[14*]c1cc([14*])on1', '[16*]c1cccc(/C(N)=N/OC)c1', ['14', '16']], ['[14*]c1cc([14*])on1', '[16*]c1ccc(/C(N)=N/OC)cc1Cl', ['14', '16']]] |
CCc1c(C(=O)N2CCN(c3ccccc3O)CC2)cnn1-c1ccccc1 | {
"ESOL (logS)": -6.6927530000000015,
"LogP": 3.1027000000000013,
"Molecular Weight": 376.4600000000001,
"QED": 0.7600821548176313
} | C22H24N4O2 | ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(F)c(F)c(F)c(F)c1F | {
"ESOL (logS)": -7.7703402000000015,
"LogP": 3.269400000000001,
"Molecular Weight": 435.261,
"QED": 0.2446438371588527
} | C16H10F5N3O6 | ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])c([16*])c1[16*]', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c(F)c(F)c(F)c(F)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])c([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(F)c(F)c(F)c(F)c1F', ['5', '... |
O=C(CCC(=O)c1ccc(F)cc1F)OCc1ccccn1 | {
"ESOL (logS)": -7.840379,
"LogP": 3.0661000000000014,
"Molecular Weight": 305.28,
"QED": 0.6077484777696729
} | C16H13F2NO3 | ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)cc1F', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC(F)(F)C3)cc2F)cn1 | {
"ESOL (logS)": -7.3413546000000025,
"LogP": 3.561600000000002,
"Molecular Weight": 434.44300000000015,
"QED": 0.6783292459368772
} | C20H17F3N4O2S | ['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N1CCC(F)(F)C1'] | [['[5*]N1CCC(F)(F)C1', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']], ['[16*]c1ccc([16*])c(F)c1', '[12*]S(=O)(=O)c1ccccc1[16*]', ['16', '16']]] |
CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(-c1nc(-c3ccccc3)no1)n2Cc1ccccc1F | {
"ESOL (logS)": -11.235717800000005,
"LogP": 6.920400000000007,
"Molecular Weight": 482.5590000000002,
"QED": 0.285074151281647
} | C29H27FN4O2 | ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', '[9*]n1c([14*])cc2cc([16*])ccc21', '[14*]c1noc([14*])n1', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])cc2cc([16*])ccc21', ['5', '16']], ['[8*]C[8*]', '[9*]n1c([14*])cc2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[9*]n1c([14*])cc2cc([16*])ccc21', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '... |
COc1ccc2c(cnn2CCC(=O)NCC(=O)N2CCCCC2)c1 | {
"ESOL (logS)": -7.004504,
"LogP": 1.5636999999999994,
"Molecular Weight": 344.41500000000013,
"QED": 0.8627992922626302
} | C18H24N4O3 | ['[3*]OC', '[9*]n1ncc2cc([16*])ccc21', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[3*]OC', '[9*]n1ncc2cc([16*])ccc21', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cc([16*])ccc21', ['8', '9']]] |
CC1CN(CC2CCCN2C(=O)Nc2ccccc2F)CC(C)O1 | {
"ESOL (logS)": -5.722278600000001,
"LogP": 2.9312000000000014,
"Molecular Weight": 335.4230000000001,
"QED": 0.9236443178579173
} | C18H26FN3O2 | ['[5*]N1CC(C)OC(C)C1', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
COc1ccc(-c2c(C)c(C)c(C)n2-c2cc(OC)c(OC)c(OC)c2)cc1O | {
"ESOL (logS)": -9.312343000000004,
"LogP": 4.809560000000006,
"Molecular Weight": 397.4710000000001,
"QED": 0.6467574186870976
} | C23H27NO5 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[9*]n1c([14*])c(C)c(C)c1C', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)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']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[9*]n1c([14*])c(C)c(C)c1C', '[16*]c1cc([16*])c([16*])c([16*])c1', ['9', '16'... |
COc1ccccc1OCC(=O)NCC#CCOc1ccc(C)nc1 | {
"ESOL (logS)": -7.9792423999999995,
"LogP": 1.9760199999999999,
"Molecular Weight": 340.379,
"QED": 0.7806604695493519
} | C19H20N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC#CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C)nc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)nc1', ['3', '16']], ['[4*]CC#CC[4*]', '[5*]N[5*]', ['4', '5'... |
CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(C#N)c(Cl)c2)C1 | {
"ESOL (logS)": -7.543331000000002,
"LogP": 2.820380000000001,
"Molecular Weight": 454.91800000000023,
"QED": 0.6307981544381555
} | C22H23ClN6O3 | ['[4*]C([8*])C', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCOCC1', '[5*]N1CC([15*])C1', '[3*]O[3*]', '[16*]c1ccc(C#N)c(Cl)c1'] | [['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C#N)c(Cl)c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N1CC([15*])C1', ['4', '5']], ['[4*]C([8*])C', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', ['8', '14']], ['[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCOCC1', ['9', '15']]] |
N#Cc1ccccc1COC(=O)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.2533052,
"LogP": 2.6864800000000004,
"Molecular Weight": 295.29400000000004,
"QED": 0.8142752510189675
} | C17H13NO4 | ['[16*]c1ccccc1C#N', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
CC(=O)c1csc(NC(=O)c2ccc3c(c2)OCO3)n1 | {
"ESOL (logS)": -4.8636810000000015,
"LogP": 2.3267000000000007,
"Molecular Weight": 290.30000000000007,
"QED": 0.8777500295587737
} | C13H10N2O4S | ['[6*]C(C)=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[6*]C(C)=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
CCCN(CCC)C1CCc2sccc2C1 | {
"ESOL (logS)": -7.228216400000001,
"LogP": 3.727400000000003,
"Molecular Weight": 237.41199999999998,
"QED": 0.7540689637370395
} | C14H23NS | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[15*]C1CCc2sccc2C1'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCc2sccc2C1', ['5', '15']]] |
Cc1cscc1C(=O)OCCNc1cccnn1 | {
"ESOL (logS)": -6.043311,
"LogP": 2.1154199999999994,
"Molecular Weight": 263.322,
"QED": 0.6609221067265809
} | C12H13N3O2S | ['[16*]c1cscc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1cccnn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccnn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cscc1C', ['6', '16']]] |
Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)NC2=S)cc1 | {
"ESOL (logS)": -8.028682000000003,
"LogP": 4.437920000000004,
"Molecular Weight": 466.9020000000002,
"QED": 0.33482331169561586
} | C23H15ClN2O5S | ['[16*]c1ccc(C)cc1', '[7*]=C1C(=O)NC(=S)N([10*])C1=O', '[7*]=Cc1ccc([14*])o1', '[16*]c1ccc(Cl)c([16*])c1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[7*]=C1C(=O)NC(=S)N([10*])C1=O', '[7*]=Cc1ccc([14*])o1', ['7', '7']], ['[7*]=C1C(=O)NC(=S)N([10*])C1=O', '[16*]c1ccc(C)cc1', ['10', '16']], ['[7*]=Cc1ccc([14*])o1', '[16*]c1ccc(Cl)c([16*])c1', ['14', '16']]] |
CCc1ccc(CNC(=O)NCCCc2c(C)noc2C)s1 | {
"ESOL (logS)": -8.7257894,
"LogP": 3.3473400000000018,
"Molecular Weight": 321.446,
"QED": 0.7685697930072766
} | C16H23N3O2S | ['[8*]CC', '[14*]c1ccc([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1c(C)noc1C'] | [['[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*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[4*]CCC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCCC[C@@H]1C(=O)N(C(C)=O)[C@@H]1C(C)=O | {
"ESOL (logS)": -4.6294512,
"LogP": 1.1391,
"Molecular Weight": 211.26099999999997,
"QED": 0.6550948746961381
} | C11H17NO3 | ['[8*]CCCC', '[10*]N1C(=O)[C@@H]([15*])[C@H]1[13*]', '[1*]C(C)=O', '[6*]C(C)=O'] | [['[1*]C(C)=O', '[10*]N1C(=O)[C@@H]([15*])[C@H]1[13*]', ['1', '10']], ['[6*]C(C)=O', '[10*]N1C(=O)[C@@H]([15*])[C@H]1[13*]', ['6', '13']], ['[8*]CCCC', '[10*]N1C(=O)[C@@H]([15*])[C@H]1[13*]', ['8', '15']]] |
CCN(C(=O)Nc1ccc(OCC(N)=O)cc1)C1CCCC1 | {
"ESOL (logS)": -7.3220166,
"LogP": 2.3471,
"Molecular Weight": 305.3780000000001,
"QED": 0.8457094991101674
} | C16H23N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(N)=O', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ... |
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