smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C=C(C)C(=O)c1ccc(OCc2nc(C)no2)cc1Cl | {
"ESOL (logS)": -7.147485000000001,
"LogP": 3.369220000000002,
"Molecular Weight": 292.722,
"QED": 0.6242313306142849
} | C14H13ClN2O3 | ['[6*]C(=O)C(=C)C', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc(C)no1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[6*]C(=O)C(=C)C', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
CC(=O)Nc1ccc(NC(=O)C(C)Oc2cccc(C)c2C)cc1 | {
"ESOL (logS)": -7.544394400000003,
"LogP": 3.6678400000000027,
"Molecular Weight": 326.3960000000001,
"QED": 0.8807620245914314
} | C19H22N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc(C)c1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Nc1nc(-c2ccc(OCCCl)cc2)cn2c(=O)n(-c3ccccc3)nc12 | {
"ESOL (logS)": -7.109912600000001,
"LogP": 2.7470000000000008,
"Molecular Weight": 381.82300000000004,
"QED": 0.5369300866843775
} | C19H16ClN5O2 | ['[9*]n1nc2c(N)nc([14*])cn2c1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCl', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCl', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1nc2c(N)nc([14*])cn2c1=O', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc2c(N)nc([14*])cn2c1=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
NCP(=O)(O)CO | {
"ESOL (logS)": -1.1467607999999996,
"LogP": -0.8772000000000002,
"Molecular Weight": 125.06399999999998,
"QED": 0.41836701242427415
} | C2H8NO3P | ['NCP(=O)(O)CO'] | [] |
Cc1nnc(Sc2nc(C(F)F)nc3ccccc23)n1N | {
"ESOL (logS)": -4.912927,
"LogP": 2.3323199999999997,
"Molecular Weight": 308.31700000000006,
"QED": 0.590469722418494
} | C12H10F2N6S | ['[14*]c1nnc(C)n1N', '[11*]S[11*]', '[14*]c1nc([14*])c2ccccc2n1', '[8*]C(F)F'] | [['[8*]C(F)F', '[14*]c1nc([14*])c2ccccc2n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc(C)n1N', ['11', '14']], ['[11*]S[11*]', '[14*]c1nc([14*])c2ccccc2n1', ['11', '14']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)[C@H](C)[C@@H](O)[C@]1(C)O | {
"ESOL (logS)": -16.778229000000003,
"LogP": 3.0559000000000105,
"Molecular Weight": 1027.2599999999998,
"QED": 0.08015398930430287
} | C51H86N4O17 | ['[8*]CC', '[5*]N1C[C@H](C)C[C@@](C)(O)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@](C)(O)[C@H](O)[C@H]1C', '[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*... | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', ['3', '13']],... |
CCc1nn2c(=O)cc(CNc3ccc(F)c(F)c3F)nc2s1 | {
"ESOL (logS)": -6.176010000000001,
"LogP": 2.742800000000001,
"Molecular Weight": 340.33,
"QED": 0.7421594200651012
} | C14H11F3N4OS | ['[8*]CC', '[14*]c1cc(=O)n2nc([14*])sc2n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', ['5', '16']], ['[8*]CC', '[14*]c1cc(=O)n2nc([14*])sc2n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)n2nc([14*])sc2n1', ['8', '14']]] |
Cc1cc(C)n(CC(=O)Nc2ccc(C)c(C(=O)NC(C)C)c2)n1 | {
"ESOL (logS)": -6.808893000000001,
"LogP": 2.585260000000001,
"Molecular Weight": 328.41600000000005,
"QED": 0.8855521028363927
} | C18H24N4O2 | ['[9*]n1nc(C)cc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
Cc1ccc(/N=C/c2sc(O)c3ccccc23)c(C)c1 | {
"ESOL (logS)": -5.934390200000001,
"LogP": 4.974340000000003,
"Molecular Weight": 281.38000000000005,
"QED": 0.6604832554999845
} | C17H15NOS | ['Cc1ccc(/N=C/c2sc(O)c3ccccc23)c(C)c1'] | [] |
COC(=O)C(CC(C)C)NC(=O)c1cc(C(N)=O)cs1 | {
"ESOL (logS)": -6.401491799999999,
"LogP": 1.1645,
"Molecular Weight": 298.364,
"QED": 0.7699363749373185
} | C13H18N2O4S | ['[3*]OC', '[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[6*]C(N)=O'] | [['[1*]C(=O)C([4*])CC(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']]] |
CCCCCCCCCCCCCCCC(=O)N[C@H]1CSCc2cccc(c2)CSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(c2ccccc2)c2ccccc2)NC1=O | {
"ESOL (logS)": -32.75531560000001,
"LogP": 7.195040000000016,
"Molecular Weight": 1403.942,
"QED": 0.011071682557198792
} | C73H106N14O8S3 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@@H]([15*])CSCc2cccc(c2)CSCCNC1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]CS', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]C([8*])[8*]', '[16*]c1ccccc... | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@@H]([15*])CSCc2cccc(c2)CSCCNC1=O', ['5', '15']], ['... |
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | {
"ESOL (logS)": -28.597591099999985,
"LogP": -4.547130000000027,
"Molecular Weight": 1327.4650000000006,
"QED": 0.01171703142964276
} | C62H86N16O17 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[... | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[... |
CC(C)Oc1cc(OC2CC2)ccc1C(=O)N(C)C | {
"ESOL (logS)": -6.686273400000001,
"LogP": 2.716800000000001,
"Molecular Weight": 263.337,
"QED": 0.8195726484697072
} | C15H21NO3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[15*]C1CC1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
COc1cc(OC)c(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC | {
"ESOL (logS)": -8.920691000000001,
"LogP": 2.954200000000001,
"Molecular Weight": 403.47500000000025,
"QED": 0.7050701790965456
} | C22H29NO6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['... |
COCCOC(=O)C1CC1c1ccccc1Cl | {
"ESOL (logS)": -6.5800736,
"LogP": 2.6331000000000007,
"Molecular Weight": 254.713,
"QED": 0.598617512190678
} | C13H15ClO3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1Cl', ['15', '16']]] |
COc1ccc(OC(=O)c2ccc(C(N)=O)nc2)cc1 | {
"ESOL (logS)": -4.979241,
"LogP": 1.4083,
"Molecular Weight": 272.26,
"QED": 0.6707405848393028
} | C14H12N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
CC(C)(O)CSCCNC(=O)c1cc(F)ccc1F | {
"ESOL (logS)": -7.1291324,
"LogP": 2.1987000000000005,
"Molecular Weight": 289.34700000000004,
"QED": 0.7893785980126357
} | C13H17F2NO2S | ['[4*]CC(C)(C)O', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)(C)O', '[11*]S[11*]', ['4', '11']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']]] |
O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1-c1ccccc1 | {
"ESOL (logS)": -14.936945000000005,
"LogP": 5.731500000000004,
"Molecular Weight": 635.5000000000002,
"QED": 0.19242632455789122
} | C33H28Cl2N2O7 | ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(Cl)cccc1Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1OCO[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@@H]1OCO[... |
CCCCN(CC)C(=O)C1CN(S(=O)(=O)C2CC2)C1 | {
"ESOL (logS)": -7.277330600000001,
"LogP": 1.0590000000000002,
"Molecular Weight": 288.4130000000001,
"QED": 0.7036278006318781
} | C13H24N2O3S | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[12*]S(=O)(=O)C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CC([15*])C1', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
COC(=O)[C@@H]1C[C@H]2CC[C@H]([C@H]1c1cccc(O)c1)N2C | {
"ESOL (logS)": -4.040002600000001,
"LogP": 2.1315,
"Molecular Weight": 275.34800000000007,
"QED": 0.8400917324638549
} | C16H21NO3 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@H]1[C@H]([15*])C[C@H]2CC[C@H]1N2C', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H]([15*])C[C@H]2CC[C@H]1N2C', ['6', '15']], ['[15*][C@H]1[C@H]([15*])C[C@H]2CC[C@H]1N2C', '[16*]c1cccc(O)c1', ['15', '16']]] |
COC(=O)c1cccnc1Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 | {
"ESOL (logS)": -8.677539800000002,
"LogP": 3.690800000000002,
"Molecular Weight": 419.40900000000016,
"QED": 0.5917196463980686
} | C19H15F2N3O4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(F)c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
COC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -9.035112400000003,
"LogP": 5.413700000000005,
"Molecular Weight": 357.49700000000007,
"QED": 0.6049240043598618
} | C25H27NO | ['[3*]OC', '[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]OC', '[5*]N1CCC([15*])([15*])CC1', ['3', '4']], ['[4*]C([8*])[8*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
O=C(N[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@@H]21)/C(=C/c1ccc(C(F)(F)F)cc1)NC(=O)c1ccccc1 | {
"ESOL (logS)": -11.460586800000003,
"LogP": 4.344100000000003,
"Molecular Weight": 552.5490000000002,
"QED": 0.406379167065068
} | C30H27F3N2O5 | ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', '[15*][C@@H]1CO[C@H]2[C@@H]1OC[C@H]2[15*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[7*]=Cc1ccc([16*])cc1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1CO[C@H]2[C@@H]1OC[C@H]2[15*]', ['3', '15']], ['[5*]N[5*]', '[15*][C@@H]1CO[C@H]2[C@@H]1OC[C@H]2[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c... |
O=C(CN1CCN(Cc2ccc([N+](=O)[O-])o2)CC1)Oc1ccccc1 | {
"ESOL (logS)": -7.163131,
"LogP": 1.911,
"Molecular Weight": 345.355,
"QED": 0.3418317398521611
} | C17H19N3O5 | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccc([N+](=O)[O-])o1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([N+](=O)[O-])o1', ['8', '14']]] |
CC(N)c1cc(=O)n2nc(-c3cccc(Cl)c3)cc2[nH]1 | {
"ESOL (logS)": -4.2026766,
"LogP": 2.3627000000000002,
"Molecular Weight": 288.738,
"QED": 0.7598695502951922
} | C14H13ClN4O | ['[8*]C(C)N', '[14*]c1cc2[nH]c([14*])cc(=O)n2n1', '[16*]c1cccc(Cl)c1'] | [['[8*]C(C)N', '[14*]c1cc2[nH]c([14*])cc(=O)n2n1', ['8', '14']], ['[14*]c1cc2[nH]c([14*])cc(=O)n2n1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCN2CCCCO2)C1 | {
"ESOL (logS)": -7.669834600000004,
"LogP": 3.419500000000002,
"Molecular Weight": 382.5080000000004,
"QED": 0.8608242482217641
} | C22H30N4O2 | ['[5*]NC1CC(C)(C)Cc2c1cnn2[9*]', '[16*]c1ccccc1', '[1*]C(=O)CCN1CCCCO1'] | [['[1*]C(=O)CCN1CCCCO1', '[5*]NC1CC(C)(C)Cc2c1cnn2[9*]', ['1', '5']], ['[5*]NC1CC(C)(C)Cc2c1cnn2[9*]', '[16*]c1ccccc1', ['9', '16']]] |
COc1cc2c(cc1OC)[C@@H]1Cc3cc4c(cc3[C@H](C2)N1C)OCO4.Cl | {
"ESOL (logS)": -5.639123400000003,
"LogP": 3.680700000000003,
"Molecular Weight": 375.85200000000015,
"QED": 0.8003635308614268
} | C20H22ClNO4 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])[C@@H]1Cc3cc4c(cc3[C@H](C2)N1C)OCO4', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1cc2c(cc1[16*])[C@@H]1Cc3cc4c(cc3[C@H](C2)N1C)OCO4', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])[C@@H]1Cc3cc4c(cc3[C@H](C2)N1C)OCO4', ['3', '16']]] |
O=C(CCn1ccccc1=O)OCc1cccnc1 | {
"ESOL (logS)": -5.6787014,
"LogP": 1.3768,
"Molecular Weight": 258.27699999999993,
"QED": 0.7600034427943035
} | C14H14N2O3 | ['[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1cccc(NC(=O)NC2=CC(=O)CC(C)(C)C2)c1 | {
"ESOL (logS)": -5.464262400000001,
"LogP": 3.0897000000000014,
"Molecular Weight": 288.34700000000004,
"QED": 0.8977686647955413
} | C16H20N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1=CC(=O)CC(C)(C)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1=CC(=O)CC(C)(C)C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CCCCc1ccc(NC(=O)Cn2cnc(N)n2)cc1 | {
"ESOL (logS)": -6.672915999999999,
"LogP": 1.8415999999999997,
"Molecular Weight": 273.34,
"QED": 0.8405413825947406
} | C14H19N5O | ['[8*]CCCC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc(N)n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc(N)n1', ['8', '9']], ['[8*]CCCC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCCN1CCCCCC1=O)c1cc(-c2cccc(F)c2)no1 | {
"ESOL (logS)": -6.9975718,
"LogP": 2.6131,
"Molecular Weight": 345.374,
"QED": 0.9037606641484721
} | C18H20FN3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[10*]N1CCCCCC1=O', '[14*]c1cc([14*])on1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]CC[8*]', '[10*]N1CCCCCC1=O', ['8', '10']], ['[14*]c1cc([14*])on1', '[16*]c1cccc(F)c1', ['14', '16']]] |
COCCn1cc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2ccccc2OC)CC3)cn1 | {
"ESOL (logS)": -9.854075400000003,
"LogP": 3.1616000000000017,
"Molecular Weight": 445.52700000000027,
"QED": 0.44536076889510223
} | C24H27N7O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', ['5', '14']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', ['8', '14'... |
CCCC(CNC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -12.364599400000005,
"LogP": 6.210400000000005,
"Molecular Weight": 487.42700000000036,
"QED": 0.3713257452608332
} | C26H28Cl2N2O3 | ['[4*]CC([8*])CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]c3c(c2c1)CCCC3', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC([8*])CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]c3c(c2c1)CCCC3', ['6', '16']], ['[4*]CC([8*])CCC', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CCN(Cc1ccc(C)o1)C(=O)c1c[nH]nc1-c1cccc(OC)c1 | {
"ESOL (logS)": -8.353131600000001,
"LogP": 3.649020000000002,
"Molecular Weight": 339.39500000000004,
"QED": 0.7439693618651831
} | C19H21N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccc(C)o1', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[14*]c1n[nH]cc1[16*]', '[1... |
CCCCCCCCCCCCCCCCNc1ccc(O)cc1 | {
"ESOL (logS)": -18.073874000000004,
"LogP": 7.285400000000008,
"Molecular Weight": 333.55999999999995,
"QED": 0.24582530133931127
} | C22H39NO | ['[4*]CCCCCCCCCCCCCCCC', '[5*]N[5*]', '[16*]c1ccc(O)cc1'] | [['[4*]CCCCCCCCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1', ['5', '16']]] |
O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1 | {
"ESOL (logS)": -9.029109200000004,
"LogP": 5.806300000000005,
"Molecular Weight": 478.57100000000014,
"QED": 0.3888984531173243
} | C30H27FN4O | ['[8*]CN1C(=O)c2cc([16*])ccc2Nc2ccc(F)cc21', '[16*]c1ccc([16*])cc1', '[5*]N1CCNCC1', '[16*]c1ccccc1'] | [['[5*]N1CCNCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CN1C(=O)c2cc([16*])ccc2Nc2ccc(F)cc21', '[16*]c1ccccc1', ['8', '16']], ['[8*]CN1C(=O)c2cc([16*])ccc2Nc2ccc(F)cc21', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
COC(=O)c1ccc(NC(C)=O)cc1OC(C)C | {
"ESOL (logS)": -5.4257924,
"LogP": 2.2188,
"Molecular Weight": 251.28199999999998,
"QED": 0.8332124527777983
} | C13H17NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
C#CCSc1nncn1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.0112812,
"LogP": 2.646000000000001,
"Molecular Weight": 249.726,
"QED": 0.6190026529955263
} | C11H8ClN3S | ['[4*]CC#C', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC#C', '[11*]S[11*]', ['4', '11']], ['[9*]n1cnnc1[14*]', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CS(=O)(=O)c1ccc(-c2cc(C(N)=O)ccn2)cc1 | {
"ESOL (logS)": -4.2312954,
"LogP": 1.2510000000000001,
"Molecular Weight": 276.317,
"QED": 0.9130921934571812
} | C13H12N2O3S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[14*]c1cc([16*])ccn1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[14*]c1cc([16*])ccn1', '[16*]c1ccc(S(C)(=O)=O)cc1', ['14', '16']]] |
COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCCCOc5ccc(-c6cc(=O)c7cc(C)ccc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1 | {
"ESOL (logS)": -26.404315400000005,
"LogP": 9.012820000000003,
"Molecular Weight": 891.9740000000003,
"QED": 0.04683091484108469
} | C52H49N3O11 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1oc2ccccc2c(=O)c1[16*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cc([14*])nn1', '[4*]CCCC[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc(=O)c2cc(C)ccc2o1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC[8*]', ['3... |
C=Cc1c(C)nn(CCCN2CCN(c3ccc(Cl)cc3)CC2)c(=O)c1N | {
"ESOL (logS)": -7.887923600000001,
"LogP": 2.64262,
"Molecular Weight": 387.9150000000002,
"QED": 0.8248245111761708
} | C20H26ClN5O | ['[9*]n1nc(C)c(C=C)c(N)c1=O', '[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1'] | [['[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1nc(C)c(C=C)c(N)c1=O', ['8', '9']]] |
C[C@@]1(c2cc(NC(=O)c3ccc(C(F)(F)F)cn3)ccc2F)CS(=O)(=O)[C@]2(CCOC2)C(=N)N1 | {
"ESOL (logS)": -6.371601900000002,
"LogP": 2.86137,
"Molecular Weight": 500.4740000000003,
"QED": 0.5576787029501414
} | C21H20F4N4O4S | ['[13*][C@]1(C)CS(=O)(=O)[C@]2(CCOC2)C(=N)N1', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[13*][C@]1(C)CS(=O)(=O)[C@]2(CCOC2)C(=N)N1', '[16*]c1ccc(F)c([16*])c1', ['13', '16']]] |
CC1(C(=O)OCc2ccc(C#N)cc2)CC1(Cl)Cl | {
"ESOL (logS)": -5.630469800000002,
"LogP": 3.185380000000002,
"Molecular Weight": 284.142,
"QED": 0.6323570968740929
} | C13H11Cl2NO2 | ['[15*]C1(C)CC1(Cl)Cl', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1(C)CC1(Cl)Cl', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
COc1cccc(NC(=O)N2CCCC(C(=O)Nc3ccccc3OC)C2)c1 | {
"ESOL (logS)": -7.780809600000001,
"LogP": 3.586400000000002,
"Molecular Weight": 383.4480000000001,
"QED": 0.8269727852579557
} | C21H25N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[... |
CC1(C(=O)N2CC[C@@](C)(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)CC1 | {
"ESOL (logS)": -5.969138800000001,
"LogP": 1.5059999999999998,
"Molecular Weight": 464.57400000000035,
"QED": 0.7189799638367224
} | C24H32N8O2 | ['[15*]C1(C)CC1', '[1*]C([6*])=O', '[5*]N1CC[C@]([15*])(C)C1', '[5*]N1CCc2c([14*])nc([14*])nc21', '[16*]c1cnc(N)nc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@]([15*])(C)C1', ['1', '5']], ['[5*]N1CC[C@]([15*])(C)C1', '[5*]N1CCc2c([14*])nc([14*])nc21', ['4', '5']], ['[5*]N1CCOCC1', '[5*]N1CCc2c([14*])nc([14*])nc21', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1(C)CC1', ['6', '15']], ['[5*]N1CCc2c([14*])nc([14*])nc21', '[16*]c1cnc(N)nc1', ['14', '16']... |
O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1cccs1 | {
"ESOL (logS)": -6.7920484000000005,
"LogP": 3.8085000000000013,
"Molecular Weight": 320.757,
"QED": 0.6838478632289191
} | C14H9ClN2O3S | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COC(=O)C1CCCC(=O)N1c1ccc(C)cc1C | {
"ESOL (logS)": -4.230212400000001,
"LogP": 2.3619400000000006,
"Molecular Weight": 261.321,
"QED": 0.767741637043987
} | C15H19NO3 | ['[3*]OC', '[1*]C([6*])=O', '[10*]N1C(=O)CCCC1[13*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[10*]N1C(=O)CCCC1[13*]', ['6', '13']], ['[10*]N1C(=O)CCCC1[13*]', '[16*]c1ccc(C)cc1C', ['10', '16']]] |
CCC(=O)Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1 | {
"ESOL (logS)": -6.685800600000001,
"LogP": 3.4006000000000025,
"Molecular Weight": 334.423,
"QED": 0.795432418453058
} | C20H22N4O | ['[1*]C(=O)CC', '[5*]N[5*]', '[5*]N1CCn2c(nc3cc([16*])ccc32)C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCn2c(nc3cc([16*])ccc32)C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCn2c(nc3cc([16*])ccc32)C1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(c1cccnc1N1CCCCC1)N1CCCC1Cn1cccn1 | {
"ESOL (logS)": -6.1956626,
"LogP": 2.573200000000001,
"Molecular Weight": 339.443,
"QED": 0.859023778359031
} | C19H25N5O | ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N1CCCCC1', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N1CCCCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
COc1ccc(-c2cn3c(n2)COC(CNC(=O)C2CC2)C3)cc1 | {
"ESOL (logS)": -6.423511800000001,
"LogP": 1.9836999999999998,
"Molecular Weight": 327.3840000000001,
"QED": 0.911912808847534
} | C18H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*]C1Cn2cc([14*])nc2CO1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[13*]C1Cn2cc([14*])nc2CO1', ['8', '13']], ['[13*]C1Cn2cc([14*])nc2CO1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Fc1ccccc1-n1cc(-c2ccnc(NCc3ccco3)n2)cn1 | {
"ESOL (logS)": -7.471425400000002,
"LogP": 3.6735000000000015,
"Molecular Weight": 335.34200000000004,
"QED": 0.6024857332963668
} | C18H14FN5O | ['[16*]c1ccccc1F', '[9*]n1cc([16*])cn1', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1F', ['9', '16']], ['[14*]c1ccnc([14*])n1', '[9*]n1cc([16*])cn1', ['14', '16']]] |
COc1ccc(C(NC(=O)Nc2cc(N3CCCCC3)nc(N)[n+]2[O-])c2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -9.3529826,
"LogP": 3.2158000000000015,
"Molecular Weight": 478.5530000000002,
"QED": 0.3512450406552019
} | C25H30N6O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([14*])[n+]([O-])c(N)n1', '[5*]N1CCCCC1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[n+]([O-])c(N)n1', ['5', '14']], ['[5*]N1CCCCC1', '[14*]... |
CCc1ccc(C(C)NC(=O)c2nc[nH]n2)cc1 | {
"ESOL (logS)": -5.1552506,
"LogP": 1.8580999999999999,
"Molecular Weight": 244.298,
"QED": 0.8619477721011739
} | C13H16N4O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc[nH]n1', ['6', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Nc1c[nH]c2ccc(-c3c(F)cccc3F)nc12)c1cnn2ccc(NCC3CCNCC3)nc12 | {
"ESOL (logS)": -9.324877800000003,
"LogP": 4.214600000000003,
"Molecular Weight": 502.5290000000003,
"QED": 0.27677673834574495
} | C26H24F2N8O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc2[nH]cc([16*])c2n1', '[16*]c1c(F)cccc1F', '[14*]c1ccn2ncc([16*])c2n1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccn2ncc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc2[nH]cc([16*])c2n1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccn2ncc([16*])c2n1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCNCC1', ['8', '15']], ['[14*]c1ccc... |
COc1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)cc2)cc1 | {
"ESOL (logS)": -7.330217600000001,
"LogP": 2.7798000000000007,
"Molecular Weight": 403.37800000000004,
"QED": 0.8010125663036706
} | C17H16F3NO5S | ['[3*]OC', '[16*]c1ccc(S(=O)(=O)c2ccc([16*])cc2)cc1', '[5*]N[5*]', '[1*]C(=O)C(C)(O)C(F)(F)F'] | [['[1*]C(=O)C(C)(O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(S(=O)(=O)c2ccc([16*])cc2)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)c2ccc([16*])cc2)cc1', ['5', '16']]] |
O/C(=C(\C([S-])=NCc1ccco1)[n+]1ccccc1)c1ccccc1Br | {
"ESOL (logS)": -8.531104400000002,
"LogP": 4.359000000000003,
"Molecular Weight": 415.3120000000001,
"QED": 0.22157404100018646
} | C19H15BrN2O2S | ['[7*]=C(O)c1ccccc1Br', '[7*]=C(C([S-])=NC[8*])[n+]1ccccc1', '[14*]c1ccco1'] | [['[7*]=C(O)c1ccccc1Br', '[7*]=C(C([S-])=NC[8*])[n+]1ccccc1', ['7', '7']], ['[7*]=C(C([S-])=NC[8*])[n+]1ccccc1', '[14*]c1ccco1', ['8', '14']]] |
COC(=O)c1ccc(C(=O)N2CCCC2c2ccccc2)cc1 | {
"ESOL (logS)": -5.953878000000001,
"LogP": 3.4505000000000026,
"Molecular Weight": 309.36499999999995,
"QED": 0.8158689083116151
} | C19H19NO3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CCc1nc2n(n1)CCCC2NC(=O)CCNC(=O)C1CCCCC1 | {
"ESOL (logS)": -7.155536600000001,
"LogP": 1.8781999999999994,
"Molecular Weight": 347.46300000000025,
"QED": 0.8221455176928508
} | C18H29N5O2 | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']]] |
Cc1csc(=O)n1CCN1CCN(c2ccc(O)cc2)CC1 | {
"ESOL (logS)": -5.418458600000001,
"LogP": 1.74602,
"Molecular Weight": 319.43000000000006,
"QED": 0.9325868218738597
} | C16H21N3O2S | ['[9*]n1c(C)csc1=O', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1c(C)csc1=O', ['8', '9']]] |
C/C=N/O[C@@H]1OC(CO)C(O)[C@H](O)C1O | {
"ESOL (logS)": -1.3249138000000005,
"LogP": -2.1913999999999993,
"Molecular Weight": 221.20900000000003,
"QED": 0.3179485286087085
} | C8H15NO6 | ['[3*]O/N=C/C', '[13*]C1O[C@@H]([13*])C(O)[C@@H](O)C1O', '[8*]CO'] | [['[3*]O/N=C/C', '[13*]C1O[C@@H]([13*])C(O)[C@@H](O)C1O', ['3', '13']], ['[8*]CO', '[13*]C1O[C@@H]([13*])C(O)[C@@H](O)C1O', ['8', '13']]] |
Cc1ccc(-c2nc(C)c(C(=O)NCC3CCCO3)s2)cc1 | {
"ESOL (logS)": -6.533357400000001,
"LogP": 3.335740000000002,
"Molecular Weight": 316.426,
"QED": 0.9410128623629787
} | C17H20N2O2S | ['[16*]c1ccc(C)cc1', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCOC(=O)c1ccc(CN2CCOC(c3cnn(C)c3)C2)o1 | {
"ESOL (logS)": -6.168917200000001,
"LogP": 1.7633,
"Molecular Weight": 319.36100000000005,
"QED": 0.7823125630994764
} | C16H21N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[16*]c1cnn(C)c1', ['13', '16']]] |
Cn1cnc2cc(-c3ccc(CCN4CCNC(=O)C4)cc3)nc(NC3CC3)c2c1=O | {
"ESOL (logS)": -7.2534892,
"LogP": 1.5440999999999996,
"Molecular Weight": 418.5010000000002,
"QED": 0.631070527163079
} | C23H26N6O2 | ['[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N1CCNC(=O)C1', '[5*]N[5*]', '[15*]C1CC1'] | [['[4*]CC[8*]', '[5*]N1CCNC(=O)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1c(C2CCCN2Cc2cccc(C(N)=O)c2)c(C)nn1C | {
"ESOL (logS)": -6.5492448,
"LogP": 2.17312,
"Molecular Weight": 328.41600000000005,
"QED": 0.9127722912690117
} | C18H24N4O2 | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1c([16*])c(C)nn1C', ['13', '16']]] |
Cn1c(=O)c2c3oc4ccccc4oc3c3[nH]c4ccccc4c3c2c1=O | {
"ESOL (logS)": -4.189417400000003,
"LogP": 4.0256000000000025,
"Molecular Weight": 356.3370000000001,
"QED": 0.4167842173044239
} | C21H12N2O4 | ['Cn1c(=O)c2c3oc4ccccc4oc3c3[nH]c4ccccc4c3c2c1=O'] | [] |
Cc1nc2cc(C(F)(F)F)ccc2n1Cc1cccnc1 | {
"ESOL (logS)": -5.3262078000000015,
"LogP": 3.8068200000000028,
"Molecular Weight": 291.27599999999995,
"QED": 0.7185889323198538
} | C15H12F3N3 | ['[9*]n1c(C)nc2cc([16*])ccc21', '[8*]C(F)(F)F', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[8*]C[8*]', '[9*]n1c(C)nc2cc([16*])ccc21', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1c(C)nc2cc([16*])ccc21', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1n[nH]c(=O)[nH]1 | {
"ESOL (logS)": -4.952134,
"LogP": -0.21090000000000042,
"Molecular Weight": 334.355,
"QED": 0.7029278300643939
} | C15H19FN6O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', '[14*]c1n[nH]c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)[nH]1', ['6', '14']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N3CCOCC3)[C@H]2O)[C@](C)(OC)CCC[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@]12C | {
"ESOL (logS)": -25.952557599999995,
"LogP": 9.638600000000002,
"Molecular Weight": 1307.457999999999,
"QED": 0.13212069800395226
} | C66H101Cl2N5O17 | ['[8*]CC', '[10*]N1C(=O)O[C@]2(C)[C@@H]([13*])OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@]([15*])(C)CCC[C@@H](C)C(=O)[C@H](C)[C@@H]12', '[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N1CCOCC... | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', ['3', '4']], ['[3*]OC', '[10*]N1C(=O)O[C@]2(C)[C@@H]([13*])OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@]([15*])(C)CCC[C@@H](C)C(=O)[C@H](C)[C@@H]12', ['3', '... |
Cc1cc(CSc2nnc(-c3cccs3)o2)on1 | {
"ESOL (logS)": -6.2036418000000015,
"LogP": 3.386820000000001,
"Molecular Weight": 279.34600000000006,
"QED": 0.6819987032418522
} | C11H9N3O2S2 | ['[14*]c1cc(C)no1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[14*]c1cccs1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc(C)no1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1cccs1', ['14', '14']]] |
Cc1cc(O)c2cc3c(c(O)c2c1)C(=O)c1ccc(O[C@@H]2C[C@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O[C@H]6CC[C@H](O)[C@H](C)O6)[C@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](O)[C@@H](C)O2)c(O)c1C3=O | {
"ESOL (logS)": -11.927924200000005,
"LogP": 3.9773200000000037,
"Molecular Weight": 824.8730000000005,
"QED": 0.14767227410724973
} | C43H52O16 | ['[16*]c1ccc2c(c1O)C(=O)c1cc3c(O)cc(C)cc3c(O)c1C2=O', '[3*]O[3*]', '[13*][C@@H]1C[C@H]([15*])[C@@H](O)[C@@H](C)O1', '[3*]O[3*]', '[13*][C@H]1CC[C@H]([15*])[C@H](C)O1', '[3*]O[3*]', '[13*][C@H]1C[C@@H]([15*])[C@H](O)[C@H](C)O1', '[3*]O[3*]', '[13*][C@H]1CC[C@H](O)[C@H](C)O1'] | [['[3*]O[3*]', '[13*][C@@H]1C[C@H]([15*])[C@@H](O)[C@@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1CC[C@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1C[C@@H]([15*])[C@H](O)[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1CC[C@H](O)[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1C[C@H]([15... |
Cc1nncn1-c1ccc(C(=O)Nc2cc(F)ccc2F)cc1 | {
"ESOL (logS)": -5.635547600000001,
"LogP": 3.1062200000000013,
"Molecular Weight": 314.295,
"QED": 0.8078739753224367
} | C16H12F2N4O | ['[9*]n1cnnc1C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cnnc1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1 | {
"ESOL (logS)": -11.966297400000004,
"LogP": 3.6087000000000025,
"Molecular Weight": 491.42200000000014,
"QED": 0.44467055734916927
} | C23H20F3N3O6 | ['[4*]CC(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[9*]n1nc([14*])cc1[14*]', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)[C@@H]([4*])CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[9*]n1nc([14*])cc1[14*]', ['3', '14']], ['[4*]CC(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[8*]C(F)(F)F',... |
Cc1cnn(CCC(=O)Nc2cccnc2N2CCC(CO)CC2)c1 | {
"ESOL (logS)": -7.030404800000001,
"LogP": 1.82402,
"Molecular Weight": 343.4310000000002,
"QED": 0.8358998708489458
} | C18H25N5O2 | ['[9*]n1cc(C)cn1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[5*]N1CCC([15*])CC1', '[8*]CO'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]CO', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COc1ccc(-n2c(C)cc(CNC(=O)c3ccc(CN(C)C)cc3)c2C)cc1 | {
"ESOL (logS)": -9.696827200000003,
"LogP": 4.094340000000003,
"Molecular Weight": 391.51500000000016,
"QED": 0.659734842833394
} | C24H29N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c(C)cc([16*])c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1'... |
COc1ccccc1NCC(=O)NCC(C)(C)c1ccncc1 | {
"ESOL (logS)": -8.2026292,
"LogP": 2.5961000000000007,
"Molecular Weight": 313.40099999999995,
"QED": 0.8245612948095339
} | C18H23N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
O=S(=O)(c1ccc2ccccc2c1)N1CCC2(CC1)OCCO2 | {
"ESOL (logS)": -4.6145978,
"LogP": 2.3674,
"Molecular Weight": 333.40900000000016,
"QED": 0.8465560992926864
} | C17H19NO4S | ['[12*]S(=O)(=O)c1ccc2ccccc2c1', '[5*]N1CCC2(CC1)OCCO2'] | [['[5*]N1CCC2(CC1)OCCO2', '[12*]S(=O)(=O)c1ccc2ccccc2c1', ['5', '12']]] |
Cc1ccc(-c2nn(-c3ccccc3)cc2C[NH+](CCO)[C@H]2CCS(=O)(=O)C2)o1 | {
"ESOL (logS)": -7.7076052000000015,
"LogP": 1.00502,
"Molecular Weight": 416.5230000000003,
"QED": 0.5999663307451842
} | C21H26N3O4S+ | ['[14*]c1ccc(C)o1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[4*]C[8*]', '[5*][NH+]([5*])[5*]', '[4*]CCO', '[15*][C@H]1CCS(=O)(=O)C1'] | [['[4*]C[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[5*][NH+]([5*])[5*]', '[15*][C@H]1CCS(=O)(=O)C1', ['5', '15']], ['[4*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1ccc(C)o1', '[9*]n1cc([16*])c... |
Cl.Fc1ccc(C23CNCC2C3)cc1 | {
"ESOL (logS)": -3.1011266000000006,
"LogP": 2.1084,
"Molecular Weight": 213.68299999999996,
"QED": 0.7537145133339904
} | C11H13ClFN | ['Cl', '[16*]c1ccc(F)cc1', '[15*]C12CNCC1C2'] | [['[15*]C12CNCC1C2', '[16*]c1ccc(F)cc1', ['15', '16']]] |
COc1ccccc1C(C#N)NC(=O)c1ccc[nH]1 | {
"ESOL (logS)": -5.324044799999999,
"LogP": 2.0179799999999997,
"Molecular Weight": 255.27700000000002,
"QED": 0.8768577546591295
} | C14H13N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[4*]C([8*])C#N', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1nn(C)c(Cl)c1CNCc1cccnc1N1CCOCC1.Cl | {
"ESOL (logS)": -6.851085600000001,
"LogP": 2.3251200000000005,
"Molecular Weight": 372.3000000000001,
"QED": 0.873256990244067
} | C16H23Cl2N5O | ['[16*]c1c(C)nn(C)c1Cl', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[5*]N1CCOCC1', 'Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[4*]C[8*]', '[16*]c1c(C)nn(C)c1Cl', ['8', '16']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
Cc1ccc(C(=O)Cn2ccc(C(F)(F)F)n2)cc1 | {
"ESOL (logS)": -5.4738042,
"LogP": 3.0932200000000014,
"Molecular Weight": 268.238,
"QED": 0.8016496282431593
} | C13H11F3N2O | ['[16*]c1ccc(C)cc1', '[6*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', '[8*]C(F)(F)F'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(C)cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1ccc([14*])n1', ['8', '14']]] |
Clc1ccc(-c2cn3c(nc4ccccc43)c(/C=C/c3ccco3)n2)cc1 | {
"ESOL (logS)": -7.860096400000002,
"LogP": 5.966300000000004,
"Molecular Weight": 371.82700000000006,
"QED": 0.39232489915386626
} | C22H14ClN3O | ['[16*]c1ccc(Cl)cc1', '[7*]=Cc1nc([14*])cn2c1nc1ccccc12', '[7*]=Cc1ccco1'] | [['[7*]=Cc1nc([14*])cn2c1nc1ccccc12', '[7*]=Cc1ccco1', ['7', '7']], ['[7*]=Cc1nc([14*])cn2c1nc1ccccc12', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CNC(=O)[C@@H](CC(C)C)NC(=O)N[C@H]1CCCN(c2ccc(C)cc2)C1=O | {
"ESOL (logS)": -7.434508599999999,
"LogP": 1.9503199999999994,
"Molecular Weight": 374.48500000000007,
"QED": 0.7107836745508459
} | C20H30N4O3 | ['[5*]NC', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CCC[C@H]([15*])C1=O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CCC[C@H]([15*])C1=O', ['5', '15']], ['[10*]N1CCC[C@H]([15*])C1=O', '[16*]c1ccc(C)cc1', ['10', '16'... |
COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)c(F)c3)c2N)cc1Cl | {
"ESOL (logS)": -8.1059432,
"LogP": 2.8608199999999995,
"Molecular Weight": 432.8430000000002,
"QED": 0.5498052265619272
} | C19H18ClFN6O3 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', ['6', '14']], ['[1*]C(=O)C[8*... |
C=C(CC)C(=O)c1ccc(OCCN(CC)CC)c(Cl)c1Cl | {
"ESOL (logS)": -11.500175400000003,
"LogP": 4.862900000000005,
"Molecular Weight": 344.2819999999999,
"QED": 0.4731024932275407
} | C17H23Cl2NO2 | ['[6*]C(=O)C(=C)CC', '[16*]c1ccc([16*])c(Cl)c1Cl', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1Cl', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[6*]C(=O)C(=C)CC', '[16*]c1ccc([16*])c(Cl)c1Cl', ['6', '16']]] |
CCN(C(=O)COc1ccc(-c2ccccc2)cc1)c1cccc2ccccc12 | {
"ESOL (logS)": -10.254526000000004,
"LogP": 5.938700000000005,
"Molecular Weight": 381.47500000000014,
"QED": 0.41365092991485514
} | C26H23NO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)NS(=O)(=O)C(C)c1nccn1C(C)C | {
"ESOL (logS)": -5.9853890000000005,
"LogP": 1.8527999999999998,
"Molecular Weight": 259.375,
"QED": 0.8774053188235901
} | C11H21N3O2S | ['[4*]C(C)C', '[5*]N[5*]', '[8*]C(C)S([12*])(=O)=O', '[9*]n1ccnc1[14*]', '[8*]C(C)C'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]C(C)S([12*])(=O)=O', ['5', '12']], ['[8*]C(C)C', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C(C)S([12*])(=O)=O', '[9*]n1ccnc1[14*]', ['8', '14']]] |
CCCCNC(=O)Nc1ccc(-n2cncn2)c(F)c1 | {
"ESOL (logS)": -6.3299186,
"LogP": 2.3280000000000003,
"Molecular Weight": 277.303,
"QED": 0.82383061132021
} | C13H16FN5O | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[9*]n1cncn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])c(F)c1', ['9', '16']]] |
CC1(C)C(=O)NCCN1C(=O)c1cccc(Cl)c1 | {
"ESOL (logS)": -3.1007916,
"LogP": 1.6905999999999997,
"Molecular Weight": 266.728,
"QED": 0.8409807877776792
} | C13H15ClN2O2 | ['[5*]N1CCNC(=O)C1(C)C', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1(C)C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']]] |
CN(C(=O)c1ccc(N)cc1)c1cccc(Cl)c1Cl | {
"ESOL (logS)": -5.378933800000001,
"LogP": 3.8522000000000025,
"Molecular Weight": 295.169,
"QED": 0.8552649052580036
} | C14H12Cl2N2O | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(N)cc1', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1cccc(Cl)c1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']]] |
O=C1CC[C@H](C(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)N1 | {
"ESOL (logS)": -8.134649,
"LogP": 3.095900000000001,
"Molecular Weight": 360.36,
"QED": 0.8318768153007222
} | C19H18F2N2O3 | ['[13*][C@H]1CCC(=O)N1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC(F)F', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@H]1CCC(=O)N1', ['6', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16'... |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O | {
"ESOL (logS)": -38.1450212,
"LogP": -3.694100000000006,
"Molecular Weight": 1467.7910000000013,
"QED": 0.014705976421606674
} | C70H110N22O13 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=... | [['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]... |
CCN(CC)C(=O)c1snc(-c2cccnc2)c1N | {
"ESOL (logS)": -5.547122000000001,
"LogP": 2.2693000000000003,
"Molecular Weight": 276.36500000000007,
"QED": 0.9294362620278729
} | C13H16N4OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[14*]c1nsc([14*])c1N', '[16*]c1cccnc1', ['14', '16']]] |
Cc1ccc(CNC(=O)CS(=O)(=O)c2cc(C)ccc2C)cc1 | {
"ESOL (logS)": -7.033144200000002,
"LogP": 2.7019600000000015,
"Molecular Weight": 331.43700000000007,
"QED": 0.9160704045928317
} | C18H21NO3S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1cc(C)ccc1C'] | [['[1*]C(=O)CS(=O)(=O)c1cc(C)ccc1C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COc1cc2cc(C(=O)N3CCN(CCO)CC3)c(CO)c(-c3cc(OC)c(OC)c(OC)c3)c2cc1OC | {
"ESOL (logS)": -11.624886600000004,
"LogP": 2.792200000000001,
"Molecular Weight": 540.6130000000003,
"QED": 0.40115826417850015
} | C29H36N2O8 | ['[3*]OC', '[16*]c1cc2cc([16*])c([16*])c([16*])c2cc1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CCO', '[8*]CO', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cc2cc([16*])c([16*])c([16*])c2cc1[16*]', ['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']], ['[... |
COc1ccc(OC)c(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)c1 | {
"ESOL (logS)": -12.002877400000003,
"LogP": 5.843600000000004,
"Molecular Weight": 508.9370000000002,
"QED": 0.288455988671125
} | C26H22ClFN4O4 | ['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', '[3*]OC', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])... |
N#Cc1ccc(NC(=O)CCOc2cccc(F)c2)cc1 | {
"ESOL (logS)": -6.9947354000000015,
"LogP": 3.104980000000001,
"Molecular Weight": 284.28999999999996,
"QED": 0.9172472263733815
} | C16H13FN2O2 | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']]] |
O=C(NCC(F)(F)F)c1ccc(-n2cncn2)nc1 | {
"ESOL (logS)": -3.9467244,
"LogP": 0.9543999999999998,
"Molecular Weight": 271.20200000000006,
"QED": 0.9018390161905366
} | C10H8F3N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F', '[14*]c1ccc([16*])cn1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1cncn1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
CC(C)CC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 | {
"ESOL (logS)": -14.642247800000003,
"LogP": 2.4672000000000054,
"Molecular Weight": 712.8890000000002,
"QED": 0.22504233147226896
} | C37H56N6O8 | ['[1*]C(=O)C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C2CCC(C2)[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N(C)C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C2CCC(C2)[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C... |
CCN(CC(=O)OC)S(=O)(=O)c1c(C)noc1C | {
"ESOL (logS)": -5.156422,
"LogP": 0.4750399999999999,
"Molecular Weight": 276.314,
"QED": 0.7263458139518286
} | C10H16N2O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]OC', '[12*]S(=O)(=O)c1c(C)noc1C'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']]] |
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