smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O | {
"ESOL (logS)": -7.479400000000001,
"LogP": 2.9066,
"Molecular Weight": 403.9100000000001,
"QED": 0.7407686954501477
} | C21H26ClN3O3 | ['[8*]CCCC', '[10*]N1C(=O)[C@@H]2[C@H]([13*])N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O', '[8*]CC(C)C'] | [['[8*]CCCC', '[10*]N1C(=O)[C@@H]2[C@H]([13*])N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O', ['8', '10']], ['[8*]CC(C)C', '[10*]N1C(=O)[C@@H]2[C@H]([13*])N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O', ['8', '13']]] |
Cc1nc(N)cc(C2CN(C(=O)c3cscn3)CCO2)n1 | {
"ESOL (logS)": -3.3388252000000005,
"LogP": 1.03742,
"Molecular Weight": 305.3630000000001,
"QED": 0.8905173206037263
} | C13H15N5O2S | ['[14*]c1cc(N)nc(C)n1', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1cc(N)nc(C)n1', ['13', '14']]] |
CCc1cc(C(=O)N2CC3CCC(C2)N(CC2CC2)C3=O)cs1 | {
"ESOL (logS)": -6.4169128,
"LogP": 2.783500000000001,
"Molecular Weight": 332.46900000000005,
"QED": 0.8505415153160433
} | C18H24N2O2S | ['[8*]CC', '[14*]c1cc([16*])cs1', '[1*]C([6*])=O', '[5*]N1CC2CCC(C1)N([10*])C2=O', '[8*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CC2CCC(C1)N([10*])C2=O', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CC2CCC(C1)N([10*])C2=O', ['8', '10']], ['[8*]CC', '[14*]c1cc([16*])cs1', ['8', '14']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CN(CCOc1ccc(CC(Nc2ccccc2C(=O)C2CCCCCC2)C(=O)O)cc1)c1nc2ccccc2o1 | {
"ESOL (logS)": -15.731642000000006,
"LogP": 6.603900000000007,
"Molecular Weight": 555.6750000000004,
"QED": 0.14874920578742168
} | C33H37N3O5 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C(C[8*])C(=O)O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C([6*])=O', '[15*]C1CCCCCC1', '[14*]c1nc2ccccc2o1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc2ccccc2o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C([6*])=O', '[15*]C1CCCC... |
COc1cc(OC)c(C(=O)OC2CCOC2=O)cc1OC | {
"ESOL (logS)": -5.661266,
"LogP": 1.1846999999999999,
"Molecular Weight": 296.27500000000003,
"QED": 0.7547289243901416
} | C14H16O7 | ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCOC1=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCOC1=O', ['3', '15']], ['[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']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])cc1... |
Cc1nc2c(s1)CN(Cc1cccc(C#N)c1)CC2 | {
"ESOL (logS)": -4.541457600000001,
"LogP": 2.8815000000000017,
"Molecular Weight": 269.37300000000005,
"QED": 0.8413235347206879
} | C15H15N3S | ['[5*]N1CCc2nc(C)sc2C1', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[4*]C[8*]', '[5*]N1CCc2nc(C)sc2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
O=C(Nc1cc(-n2cccc2)ccc1F)N1CCOCC1C1CC1 | {
"ESOL (logS)": -5.891358000000002,
"LogP": 3.259100000000002,
"Molecular Weight": 329.3750000000001,
"QED": 0.9393919412836889
} | C18H20FN3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[9*]n1cccc1', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[9*]n1cccc1', '[16*]c1ccc(F)c([16*])c1', ['9', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
O=C(CCc1ccc(F)c(F)c1)Nc1ccc2c(c1)CCC(=O)N2 | {
"ESOL (logS)": -6.739174800000002,
"LogP": 3.4208000000000016,
"Molecular Weight": 330.3340000000001,
"QED": 0.9023177031528343
} | C18H16F2N2O2 | ['[1*]C(=O)CC[8*]', '[16*]c1ccc(F)c(F)c1', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CCn1ccc(C(=O)N2CCC(CCOc3ccccc3F)CC2)n1 | {
"ESOL (logS)": -8.2765336,
"LogP": 3.363400000000002,
"Molecular Weight": 345.41800000000006,
"QED": 0.8064363919972145
} | C19H24FN3O2 | ['[8*]CC', '[9*]n1ccc([14*])n1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]CC', '[9*]n1ccc([14*])n1', ['8', '9']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1ccc2c(c1O)CCNC2c1ccc(F)c(C#N)c1 | {
"ESOL (logS)": -3.8566666000000005,
"LogP": 2.9465000000000012,
"Molecular Weight": 282.318,
"QED": 0.8451937343625598
} | C17H15FN2O | ['Cc1ccc2c(c1O)CCNC2c1ccc(F)c(C#N)c1'] | [] |
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N(C)C | {
"ESOL (logS)": -3.904052199999999,
"LogP": 0.7710199999999998,
"Molecular Weight": 272.30799999999994,
"QED": 0.8947965016153175
} | C14H16N4O2 | ['[14*]c1nc(C)c([16*])c(=O)[nH]1', '[14*]c1ccccn1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '16']], ['[14*]c1nc(C)c([16*])c(=O)[nH]1', '[14*]c1ccccn1', ['14', '14']]] |
CCOC(=O)c1nnc(C=Cc2cccc(Br)c2)s1 | {
"ESOL (logS)": -6.871177800000001,
"LogP": 3.647700000000002,
"Molecular Weight": 339.21400000000006,
"QED": 0.7981904597464663
} | C13H11BrN2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[7*]=Cc1nnc([14*])s1', '[7*]=Cc1cccc(Br)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[7*]=Cc1nnc([14*])s1', ['6', '14']], ['[7*]=Cc1nnc([14*])s1', '[7*]=Cc1cccc(Br)c1', ['7', '7']]] |
CCC(C)Nc1nnc(-c2cc(C)oc2C2CC2)s1 | {
"ESOL (logS)": -7.506258200000001,
"LogP": 4.194320000000003,
"Molecular Weight": 277.393,
"QED": 0.8897605368978088
} | C14H19N3OS | ['[4*]C(C)CC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[14*]c1oc(C)cc1[16*]', '[15*]C1CC1'] | [['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1oc(C)cc1[16*]', '[15*]C1CC1', ['14', '15']], ['[14*]c1nnc([14*])s1', '[14*]c1oc(C)cc1[16*]', ['14', '16']]] |
CCCOc1ccc(NC(=O)c2n[nH]cc2N)cc1 | {
"ESOL (logS)": -5.9726314,
"LogP": 2.033,
"Molecular Weight": 260.29699999999997,
"QED": 0.7664496937581019
} | C13H16N4O2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]cc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1N', ['6', '14']]] |
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21)Nc1cccc(Cl)c1 | {
"ESOL (logS)": -7.924386400000001,
"LogP": 3.2323000000000004,
"Molecular Weight": 463.87700000000007,
"QED": 0.4903697779882861
} | C24H18ClN3O5 | ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1cc(/C=C/C=C/c2nc3cc(CO)ccc3o2)ccc1O | {
"ESOL (logS)": -7.452124600000002,
"LogP": 3.7609000000000026,
"Molecular Weight": 323.348,
"QED": 0.699230747304348
} | C19H17NO4 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[7*]=CC=[7*]', '[7*]=Cc1nc2cc([16*])ccc2o1', '[8*]CO'] | [['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc(O)c([16*])c1', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=Cc1nc2cc([16*])ccc2o1', ['7', '7']], ['[8*]CO', '[7*]=Cc1nc2cc([16*])ccc2o1', ['8', '16']]] |
COC(=O)[C@@H](NC(=O)CC(=O)[C@H](N)Cc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.4693602,
"LogP": 1.546100000000001,
"Molecular Weight": 354.406,
"QED": 0.5534747540779332
} | C20H22N2O4 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)CC(=O)[C@H](N)C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC(=O)[C@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)CC(=O)[C@H](N)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1(C)CC[C@@]2(C(=O)NCCNC(=O)c3ccc(O)cc3)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O | {
"ESOL (logS)": -10.830500400000005,
"LogP": 6.371600000000009,
"Molecular Weight": 634.902,
"QED": 0.19055605427386887
} | C39H58N2O5 | ['[15*][C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O', ['6', '15']], ['[1*]C([6*])=... |
CCCCCCCCCCCCCCCCNC(=O)/C=C1/OC(=O)N2CCC[C@H]12 | {
"ESOL (logS)": -17.768900200000004,
"LogP": 6.082400000000006,
"Molecular Weight": 406.61100000000016,
"QED": 0.24942916577762161
} | C24H42N2O3 | ['[4*]CCCCCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=C1OC(=O)N2CCC[C@H]12'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=C1OC(=O)N2CCC[C@H]12', ['7', '7']]] |
COc1ccc(C(=O)CCCC(=O)Nc2ccncc2)cc1 | {
"ESOL (logS)": -8.4813174,
"LogP": 3.081900000000001,
"Molecular Weight": 298.342,
"QED": 0.7975639271566122
} | C17H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CCCC([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CCCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C(=O)CCCC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(/C=C/c2ccccc2)c1=O | {
"ESOL (logS)": -7.683899200000003,
"LogP": 3.261180000000002,
"Molecular Weight": 411.50900000000007,
"QED": 0.6962118310285653
} | C25H25N5O | ['[16*]c1ccccc1C#N', '[8*]C[8*]', '[7*]=Cc1cnc([14*])n([9*])c1=O', '[5*]N1CCC[C@@H](N)C1', '[7*]=Cc1ccccc1'] | [['[5*]N1CCC[C@@H](N)C1', '[7*]=Cc1cnc([14*])n([9*])c1=O', ['5', '14']], ['[7*]=Cc1cnc([14*])n([9*])c1=O', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]C[8*]', '[7*]=Cc1cnc([14*])n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
N#Cc1cnc(N[C@H]2CC[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)cn1 | {
"ESOL (logS)": -4.8110463999999995,
"LogP": 2.0154799999999997,
"Molecular Weight": 345.37000000000006,
"QED": 0.5824144445149412
} | C17H15N9 | ['[14*]c1cnc(C#N)cn1', '[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', '[14*]c1nnc2cnc3[nH]ccc3n12'] | [['[5*]N[5*]', '[14*]c1cnc(C#N)cn1', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[14*]c1nnc2cnc3[nH]ccc3n12', '[15*][C@@H]1CC[C@H]([15*])C1', ['14', '15']]] |
CCNc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccc(Cl)cc3)ncc12 | {
"ESOL (logS)": -7.710018600000001,
"LogP": 3.9258000000000015,
"Molecular Weight": 358.8330000000001,
"QED": 0.5555034164032117
} | C17H19ClN6O | ['[4*]CC', '[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', ['5', '14']], ['[4*][C@@H]([8*])C', '[16... |
CC[C@H](C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1OC | {
"ESOL (logS)": -6.730141,
"LogP": 1.6802,
"Molecular Weight": 288.32500000000005,
"QED": 0.6339445547616435
} | C11H16N2O5S | ['[4*][C@@H](C)CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1[16*]', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[4*][C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1[16*]', ['5', '12']]] |
Nc1nnc(-c2ccc3[nH]cc(-c4csc(-n5ccccc5=O)n4)c3c2)s1 | {
"ESOL (logS)": -6.065397800000001,
"LogP": 3.543000000000001,
"Molecular Weight": 392.4690000000001,
"QED": 0.48880620894870014
} | C18H12N6OS2 | ['[14*]c1nnc(N)s1', '[16*]c1ccc2[nH]cc([16*])c2c1', '[14*]c1csc([14*])n1', '[9*]n1ccccc1=O'] | [['[9*]n1ccccc1=O', '[14*]c1csc([14*])n1', ['9', '14']], ['[14*]c1nnc(N)s1', '[16*]c1ccc2[nH]cc([16*])c2c1', ['14', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc2[nH]cc([16*])c2c1', ['14', '16']]] |
CCCOCCN1CCN(C(=O)c2cc(C(F)(F)F)nn2C)CC1 | {
"ESOL (logS)": -7.132566799999999,
"LogP": 1.6233000000000002,
"Molecular Weight": 348.3690000000001,
"QED": 0.7334248805043395
} | C15H23F3N4O2 | ['[4*]CCC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n(C)n1', ['8', '14']]] |
O=C(COc1nnc(-c2ccccc2)o1)NCc1ccco1 | {
"ESOL (logS)": -6.9491972,
"LogP": 2.0248,
"Molecular Weight": 299.28600000000006,
"QED": 0.7485855653624047
} | C15H13N3O4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nnc([14*])o1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(CCC(=O)NCC(=O)N2CCCC2)o1 | {
"ESOL (logS)": -5.7081236,
"LogP": 1.25922,
"Molecular Weight": 264.32499999999993,
"QED": 0.8705179573016784
} | C14H20N2O3 | ['[14*]c1ccc(C)o1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
O=C(CN1CCOCC1)c1ccc(Br)cc1 | {
"ESOL (logS)": -4.861068599999999,
"LogP": 1.9639999999999995,
"Molecular Weight": 284.153,
"QED": 0.7947036827202933
} | C12H14BrNO2 | ['[4*]CC([6*])=O', '[5*]N1CCOCC1', '[16*]c1ccc(Br)cc1'] | [['[4*]CC([6*])=O', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
CCc1ccc(C(=O)Oc2ccc3c(c2)CCC(=O)N3)o1 | {
"ESOL (logS)": -5.3547708,
"LogP": 2.945900000000001,
"Molecular Weight": 285.2989999999999,
"QED": 0.6950816239591717
} | C16H15NO4 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']]] |
CCCc1c(C(=O)NCC(N)=O)[nH]c(C)c1C(=O)OC | {
"ESOL (logS)": -5.736846,
"LogP": 0.2773199999999996,
"Molecular Weight": 281.312,
"QED": 0.6494239982519283
} | C13H19N3O4 | ['[8*]CCC', '[14*]c1[nH]c(C)c([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(N)=O', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '16']], ['[8*]CCC', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['8', '16']]] |
Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4C)cc3)coc2c1C | {
"ESOL (logS)": -8.961685200000005,
"LogP": 4.7939400000000045,
"Molecular Weight": 440.56500000000034,
"QED": 0.6183700750967147
} | C24H28N2O4S | ['[16*]c1coc2c(C)c(C)ccc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCC1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1coc2c(C)c(C)ccc12', ['8', '16']]] |
O=C(CCC1CCCC1)N1CCC(C(=O)N2CCCCC2)CC1 | {
"ESOL (logS)": -6.675934400000003,
"LogP": 3.207900000000002,
"Molecular Weight": 320.47700000000015,
"QED": 0.7978649328180457
} | C19H32N2O2 | ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
Cc1c(C(=O)NCc2cccnc2)nc2c(Cl)cccn12 | {
"ESOL (logS)": -5.2459494,
"LogP": 2.6211200000000003,
"Molecular Weight": 300.749,
"QED": 0.80867596937453
} | C15H13ClN4O | ['[14*]c1nc2c(Cl)cccn2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2c(Cl)cccn2c1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1ccnc(NC(=O)C2Cc3cc(C)c(C)cc3O2)c1 | {
"ESOL (logS)": -5.248741600000001,
"LogP": 2.6492400000000007,
"Molecular Weight": 298.34200000000004,
"QED": 0.9460598149191957
} | C17H18N2O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1Cc2cc(C)c(C)cc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1Cc2cc(C)c(C)cc2O1', ['6', '13']]] |
CN(CCOc1ccc(-c2cc(Cc3nnn[nH]3)[nH]n2)cc1)Cc1ccccc1 | {
"ESOL (logS)": -10.0822526,
"LogP": 2.6914000000000007,
"Molecular Weight": 389.4630000000001,
"QED": 0.45694740947537366
} | C21H23N7O | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])[nH]n1', '[8*]C[8*]', '[14*]c1nnn[nH]1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C[8*]', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nnn[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '... |
CC#CCOC1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O | {
"ESOL (logS)": -3.8880501999999995,
"LogP": 0.5871999999999997,
"Molecular Weight": 320.341,
"QED": 0.7938585715849105
} | C17H20O6 | ['[4*]CC#CC', '[3*]O[3*]', '[13*]C1O[C@@H]2CO[C@@H]([13*])O[C@H]2[C@H](O)[C@H]1O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC#CC', ['3', '4']], ['[3*]O[3*]', '[13*]C1O[C@@H]2CO[C@@H]([13*])O[C@H]2[C@H](O)[C@H]1O', ['3', '13']], ['[13*]C1O[C@@H]2CO[C@@H]([13*])O[C@H]2[C@H](O)[C@H]1O', '[16*]c1ccccc1', ['13', '16']]] |
COc1cc(NC(=O)N2CC(C)CC(C)C2)ccc1N1CCCC1=O | {
"ESOL (logS)": -6.036780600000002,
"LogP": 3.331800000000002,
"Molecular Weight": 345.44300000000015,
"QED": 0.91387685579651
} | C19H27N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC(C)CC(C)C1', '[10*]N1CCCC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]2(F)CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12 | {
"ESOL (logS)": -4.285676600000003,
"LogP": 4.217300000000004,
"Molecular Weight": 320.44800000000004,
"QED": 0.7254822065550989
} | C20H29FO2 | ['C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]2(F)CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12'] | [] |
O=C(c1ccccc1)C(O)(Cc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.7365866000000025,
"LogP": 3.999800000000003,
"Molecular Weight": 302.373,
"QED": 0.723320876615064
} | C21H18O2 | ['[6*]C(=O)C([8*])(O)C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[6*]C(=O)C([8*])(O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C([8*])(O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[6*]C(=O)C([8*])(O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -6.6486871999999995,
"LogP": 1.1726999999999999,
"Molecular Weight": 337.40100000000007,
"QED": 0.4629537651052495
} | C15H19N3O4S | ['[8*]CCC', '[10*]N1C(=O)[C@H]([13*])NC(=O)[C@@H]1[13*]', '[8*]CS', '[8*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[8*]CCC', '[10*]N1C(=O)[C@H]([13*])NC(=O)[C@@H]1[13*]', ['8', '10']], ['[8*]CS', '[10*]N1C(=O)[C@H]([13*])NC(=O)[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[10*]N1C(=O)[C@H]([13*])NC(=O)[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
Cc1ccc(C(=O)NCc2nn(C)c3ccccc23)c(C)c1 | {
"ESOL (logS)": -5.580582200000002,
"LogP": 3.120140000000002,
"Molecular Weight": 293.37000000000006,
"QED": 0.806235129889827
} | C18H19N3O | ['[16*]c1ccc(C)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nn(C)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1nn(C)c2ccccc12', ['8', '14']]] |
NC(=O)c1ccc(NC(=O)CNc2cccc(C(F)(F)F)c2)cc1 | {
"ESOL (logS)": -7.0338532,
"LogP": 2.8549000000000007,
"Molecular Weight": 337.301,
"QED": 0.7842837874289299
} | C16H14F3N3O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(-c2nnnn2-c2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC | {
"ESOL (logS)": -8.087024,
"LogP": 2.825800000000001,
"Molecular Weight": 433.35000000000014,
"QED": 0.4575509031966828
} | C18H14F3N7O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1nnnc1[14*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC(F)(F)F', '[9*]n1cncn1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[9*]n1nnnc1[14*... |
O=C1N(c2cccc(F)c2)Cc2nc(=O)n(Cc3ccc(Cl)cc3)n21 | {
"ESOL (logS)": -5.764868999999999,
"LogP": 2.873900000000001,
"Molecular Weight": 358.75999999999993,
"QED": 0.7229969445917758
} | C17H12ClFN4O2 | ['[9*]n1c(=O)nc2n1C(=O)N([10*])C2', '[16*]c1cccc(F)c1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[8*]C[8*]', '[9*]n1c(=O)nc2n1C(=O)N([10*])C2', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[9*]n1c(=O)nc2n1C(=O)N([10*])C2', '[16*]c1cccc(F)c1', ['10', '16']]] |
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccn1 | {
"ESOL (logS)": -6.4831718,
"LogP": 1.7960999999999996,
"Molecular Weight": 345.424,
"QED": 0.8960116234129769
} | C17H19N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CCOC(=O)c1nnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.971272200000002,
"LogP": 4.161000000000003,
"Molecular Weight": 355.78100000000006,
"QED": 0.6395825426404607
} | C18H14ClN3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nnc([14*])c([14*])n1', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nnc([14*])c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1nnc([14*])c([14*])n1', ['6', '14']], ['[14*]c1nnc([14*])c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Fc1ccc2c(c1)N(Cc1nc(-c3cccnc3)no1)CCO2 | {
"ESOL (logS)": -5.282195800000001,
"LogP": 2.6697000000000006,
"Molecular Weight": 312.30400000000014,
"QED": 0.7406638866380548
} | C16H13FN4O2 | ['[5*]N1CCOc2ccc(F)cc21', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N1CCOc2ccc(F)cc21', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
COc1ccc(C)cc1NCC(=O)N(Cc1ccccc1)C1CC1 | {
"ESOL (logS)": -9.039662400000001,
"LogP": 3.606720000000003,
"Molecular Weight": 324.42400000000004,
"QED": 0.845811291462881
} | C20H24N2O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc... |
Cc1cc(C[NH2+]C(C)(C)C)cc(C)c1O[C@H](C)[C@@H](C)O | {
"ESOL (logS)": -6.4721456,
"LogP": 2.3134400000000004,
"Molecular Weight": 280.432,
"QED": 0.8692260806338639
} | C17H30NO2+ | ['[16*]c1cc(C)c([16*])c(C)c1', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*]C(C)(C)C', '[3*]O[3*]', '[4*][C@H](C)[C@@H](C)O'] | [['[3*]O[3*]', '[4*][C@H](C)[C@@H](C)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(C)c([16*])c(C)c1', ['8', '16']]] |
CCN(Cc1ccccc1N)C(=O)c1ccsc1 | {
"ESOL (logS)": -6.035582400000001,
"LogP": 2.9926000000000004,
"Molecular Weight": 260.36199999999997,
"QED": 0.8589626540519543
} | C14H16N2OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1N', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1N', ['8', '16']]] |
CCN(C(=O)C1CCCO1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.0835577999999995,
"LogP": 2.4967000000000006,
"Molecular Weight": 255.26399999999998,
"QED": 0.8301267552759726
} | C13H15F2NO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
CCOCCOC(C)C(=O)Nc1ccc(Cl)cc1N | {
"ESOL (logS)": -7.8523548,
"LogP": 2.3023,
"Molecular Weight": 286.75900000000007,
"QED": 0.5957447147496224
} | C13H19ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1N'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1N', ['5', '16']]] |
CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)[nH]c2cc(OC)ccc2c1=O | {
"ESOL (logS)": -7.769704200000003,
"LogP": 4.677900000000004,
"Molecular Weight": 379.4560000000002,
"QED": 0.6685760722486871
} | C23H25NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c2cc([16*])ccc2c(=O)c1[16*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[14*]c1[nH]c2cc([16*])ccc2c(=O)c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c2cc([16*])ccc2c(=O)c1[16*]', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1[nH]c2cc([16*])ccc2c(=O)c1[16*]',... |
NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)NC(=O)c1cc(I)cc(C2(C(F)(F)F)N=N2)c1 | {
"ESOL (logS)": -19.675635000000007,
"LogP": 6.005000000000005,
"Molecular Weight": 1067.1750000000004,
"QED": 0.05680943242569214
} | C29H23Br2F7IN5O9P2 | ['[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccc([16*])c(Br)c1', '[8*]C(F)(F)P(=O)(O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])c(Br)c1', '[8*]C(F)(F)P(=O)(O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc(I)c1', '[13*]C1([13*])N=N1', '[8*]C(F)(F)F'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc(I)c1', ['6', '16']], ['[8*]C(F)(F)F', '[13*]C1([13*])N=N1', ['8', '13... |
COC(=O)[C@H](Cc1ccc(OP2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1)NC(=O)[C@@H](N)C(C)C.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.968560400000003,
"LogP": 1.2874000000000028,
"Molecular Weight": 651.5320000000004,
"QED": 0.21017129761479403
} | C25H33F3N5O10P | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OP1(=O)CO[C@@H]([13*])CO1', '[8*]C[8*]', '[9*]n1ccc(N)nc1=O', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C(C)C', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H](N)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OP1(=O)CO[C@@H]([13*])CO1', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1ccc(N)nc1=O', ['8', '9']], ['[8*]C[8*]', '[3*]OP1(=O)CO[C@@H]... |
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@]3(C)[C@@](O)(C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | {
"ESOL (logS)": -13.882635600000002,
"LogP": 3.653400000000005,
"Molecular Weight": 881.1279999999997,
"QED": 0.12871969695869295
} | C50H68N6O8 | ['[8*]CC', '[1*]C(=O)[C@]1(c2cc3c(cc2[16*])N(C)[C@@]2(C)[C@]([15*])(O)[C@H](O)[C@]4([15*])C=CCN5CC[C@]32[C@@H]54)C[C@H]2CN(CCc3c1[nH]c1ccccc31)C[C@@]([15*])(O)C2', '[3*]OC', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CC(C)C)C(N)=O', '[8*]CC'] | [['[1*]C(=O)[C@]1(c2cc3c(cc2[16*])N(C)[C@@]2(C)[C@]([15*])(O)[C@H](O)[C@]4([15*])C=CCN5CC[C@]32[C@@H]54)C[C@H]2CN(CCc3c1[nH]c1ccccc31)C[C@@]([15*])(O)C2', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)[C@]1(c2cc3c(cc2[16*])N(C)[C@@]2(C)[C@]([15*])(O)[C@H](O)[C@]4([15*])C=CCN5CC... |
CCC(=O)NCC1CCCN(S(=O)(=O)CC)C1 | {
"ESOL (logS)": -5.264534,
"LogP": 0.5743,
"Molecular Weight": 262.375,
"QED": 0.7876444724523343
} | C11H22N2O3S | ['[1*]C(=O)CC', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)CC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CCS(=O)(=O)N1CCC(NC(=O)c2cccc3cn[nH]c23)CC1 | {
"ESOL (logS)": -5.1870693999999995,
"LogP": 1.106799999999999,
"Molecular Weight": 336.4170000000001,
"QED": 0.8740699683192524
} | C15H20N4O3S | ['[12*]S(=O)(=O)CC', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12', ['6', '16']]] |
COc1cc(F)ccc1Oc1ccc(Cl)cc1C(=O)Nc1cc[nH]c(=O)c1 | {
"ESOL (logS)": -8.213426400000001,
"LogP": 4.220600000000002,
"Molecular Weight": 388.7820000000001,
"QED": 0.6853642136100011
} | C19H14ClFN2O4 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc[nH]c(=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc[nH]c(=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
CCN1c2ccc(C)cc2C(=O)N(C)c2cccnc21 | {
"ESOL (logS)": -4.016411000000001,
"LogP": 3.138020000000002,
"Molecular Weight": 267.332,
"QED": 0.79611250512109
} | C16H17N3O | ['[4*]CC', '[5*]N1c2ccc(C)cc2C(=O)N(C)c2cccnc21'] | [['[4*]CC', '[5*]N1c2ccc(C)cc2C(=O)N(C)c2cccnc21', ['4', '5']]] |
O=C(Nc1cccnc1)c1ccc(COc2cc(Cl)ccc2Cl)o1 | {
"ESOL (logS)": -8.493841000000002,
"LogP": 4.812700000000002,
"Molecular Weight": 363.20000000000005,
"QED": 0.7064381133192754
} | C17H12Cl2N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)ccc1Cl', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cccnc2)[C@H](C)[C@H]2OC(=O)O[C@]12C | {
"ESOL (logS)": -14.716575800000001,
"LogP": 5.135500000000006,
"Molecular Weight": 865.0339999999998,
"QED": 0.10880209115027052
} | C46H64N4O12 | ['[8*]CC', '[3*]O/N=C1\\[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1ccccn1', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[3*]OC', '[4*]CC#Cc1cccnc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[3*]O/N=C1\\[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C', ['3', '4']], ['[3*]O/N=C1\\[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@]2(C)OC(=O)O[C@@H]2[... |
O=C(O)CCc1nccn1CCC=C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -10.429915000000001,
"LogP": 4.422300000000004,
"Molecular Weight": 346.43,
"QED": 0.6566485234675945
} | C22H22N2O2 | ['[8*]CCC(=O)O', '[9*]n1ccnc1[14*]', '[7*]=CCC[8*]', '[7*]=C(c1ccccc1)c1ccccc1'] | [['[7*]=CCC[8*]', '[7*]=C(c1ccccc1)c1ccccc1', ['7', '7']], ['[7*]=CCC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]CCC(=O)O', '[9*]n1ccnc1[14*]', ['8', '14']]] |
CCc1nn2ccccc2c1CCN(Cc1ccc(/C=C/C(=O)NO)cc1)C(C)C | {
"ESOL (logS)": -10.995578000000002,
"LogP": 3.868400000000002,
"Molecular Weight": 406.53000000000003,
"QED": 0.3215375520236076
} | C24H30N4O2 | ['[8*]CC', '[14*]c1nn2ccccc2c1[16*]', '[4*]CC[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)NO', '[4*]C(C)C'] | [['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)NO', ['7', '7']], ['[8*]CC', '[14*]c1nn2ccccc2c1[16*]', ['8', '14']], ['[4*]CC[8*]', '[14*]c1nn2ccccc2c1[16*]', ['8', '16']], ['[4*]C[8*]', '[... |
O=C(Nc1cn[nH]c1)c1cnn(-c2ccccc2)n1 | {
"ESOL (logS)": -3.9572695999999996,
"LogP": 1.2427,
"Molecular Weight": 254.25300000000004,
"QED": 0.7356394014753949
} | C12H10N6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1', '[9*]n1ncc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', ['6', '14']], ['[9*]n1ncc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
Cc1cccc2[nH]c(CNc3cn[nH]c(=O)c3Cl)nc12 | {
"ESOL (logS)": -4.7929768,
"LogP": 2.2201199999999996,
"Molecular Weight": 289.72600000000006,
"QED": 0.6898670359110344
} | C13H12ClN5O | ['[14*]c1nc2c(C)cccc2[nH]1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cn[nH]c(=O)c1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c(=O)c1Cl', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2c(C)cccc2[nH]1', ['8', '14']]] |
CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1 | {
"ESOL (logS)": -7.659671400000003,
"LogP": 3.113800000000002,
"Molecular Weight": 422.5770000000002,
"QED": 0.7988197637192395
} | C24H34N6O | ['[4*]C(C)C', '[5*]N1CCC([15*])CC1', '[5*]N1CCCN([5*])CC1', '[14*]c1cccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[5*]N1CCCN([5*])CC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']]] |
Cc1cccc(COc2cc(C)nc(-c3cnccn3)n2)c1 | {
"ESOL (logS)": -6.254067600000001,
"LogP": 3.1294400000000016,
"Molecular Weight": 292.34200000000004,
"QED": 0.7390275479439429
} | C17H16N4O | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1cc(C)nc([14*])n1', '[14*]c1cnccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C)nc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[14*]c1cc(C)nc([14*])n1', '[14*]c1cnccn1', ['14', '14']]] |
CN(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN(C)C)ccc1C2=O | {
"ESOL (logS)": -9.351086400000002,
"LogP": 2.2424,
"Molecular Weight": 436.5120000000002,
"QED": 0.5620085761416902
} | C24H28N4O4 | ['[5*]N(C)C', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1cc([16*])ccc1C2=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N(C)C'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1cc([16*])ccc1C2=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1cc([16*])ccc1C2=O', ['5',... |
CCOC(=O)c1csc(NC(=O)CCc2cccnc2)n1 | {
"ESOL (logS)": -7.1514688,
"LogP": 2.2861000000000002,
"Molecular Weight": 305.359,
"QED": 0.8280763175272325
} | C14H15N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(C(=O)O)P(=O)(O)O | {
"ESOL (logS)": -13.979424400000003,
"LogP": 5.2068000000000065,
"Molecular Weight": 372.442,
"QED": 0.24835708509345236
} | C19H33O5P | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=CCCCC(C(=O)O)P(=O)(O)O'] | [['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCCC(C(=O)O)P(=O)(O)O', ['7', '7']]] |
COc1ccc(C(=O)CNS(=O)(=O)c2cccs2)cc1 | {
"ESOL (logS)": -7.0228578,
"LogP": 1.9179,
"Molecular Weight": 311.384,
"QED": 0.827297662536609
} | C13H13NO4S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCCCn1c(SCCC(C)C)n[nH]c1=O | {
"ESOL (logS)": -7.7800422,
"LogP": 2.5097000000000005,
"Molecular Weight": 243.37599999999998,
"QED": 0.7485973089137073
} | C11H21N3OS | ['[8*]CCCC', '[9*]n1c([14*])n[nH]c1=O', '[11*]S[11*]', '[4*]CCC(C)C'] | [['[4*]CCC(C)C', '[11*]S[11*]', ['4', '11']], ['[8*]CCCC', '[9*]n1c([14*])n[nH]c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', ['11', '14']]] |
Cc1ccc2ncc(C(=O)OCc3cccc(C(N)=O)c3)c(=O)n2c1 | {
"ESOL (logS)": -5.3485336000000006,
"LogP": 1.4588199999999998,
"Molecular Weight": 337.33500000000004,
"QED": 0.7259071818866958
} | C18H15N3O4 | ['[16*]c1cnc2ccc(C)cn2c1=O', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cnc2ccc(C)cn2c1=O', ['6', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COC(=O)COc1nc2n(c(=O)c1Cc1ccccc1)CCS2 | {
"ESOL (logS)": -6.0784702,
"LogP": 1.4915999999999994,
"Molecular Weight": 332.3810000000001,
"QED": 0.6102377233851962
} | C16H16N2O4S | ['[3*]OC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1nc2n(c(=O)c1[16*])CCS2', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2n(c(=O)c1[16*])CCS2', ['3', '14']], ['[8*]C[8*]', '[14*]c1nc2n(c(=O)c1[16*])CCS2', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1cc(NC(=O)c2cccnc2SC(F)F)[nH]n1 | {
"ESOL (logS)": -6.8420546,
"LogP": 2.9341,
"Molecular Weight": 298.318,
"QED": 0.8326128163210076
} | C12H12F2N4OS | ['[8*]CC', '[14*]c1cc([14*])[nH]n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[11*]SC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[11*]SC(F)F', '[14*]c1ncccc1[16*]', ['11', '14']]] |
Cc1cn([C@H]2C[C@@H](O)[C@@H](CN3CCC(C(=O)O)CC3)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -3.883637600000001,
"LogP": -0.7099799999999987,
"Molecular Weight": 353.37500000000006,
"QED": 0.6528661774260452
} | C16H23N3O6 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@H]1C[C@@H](O)[C@@H]([13*])O1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[6*]C(=O)O'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[13*][C@H]1C[C@@H](O)[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@H]1C[C@@H](O)[C@@H]([13*])O1', ['9', '13']]] |
NCC1NC(=O)C[C@@H](C(N)=O)NC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC1=O | {
"ESOL (logS)": -9.058662199999988,
"LogP": -5.389900000000014,
"Molecular Weight": 1041.0159999999996,
"QED": 0.05762253668421687
} | C47H48N18O11 | ['[8*]CN', '[13*]C1NC(=O)CNC(=O)C([13*])NC(=O)C([13*])NC(=O)C[C@@H]([13*])NC(=O)CNC(=O)C([13*])NC1=O', '[6*]C(N)=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[13*]C1NC(=O)CNC(=O)C([13*])NC(=O)C([13*])NC(=O)C[C... |
COc1ccc2cc(COC(=O)COc3ccccc3C#N)ccc2c1 | {
"ESOL (logS)": -8.5243304,
"LogP": 3.8422800000000024,
"Molecular Weight": 347.37000000000006,
"QED": 0.6337684856405411
} | C21H17NO4 | ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc2cc([16*])ccc2c1', ['8', '16']]] |
CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CC)cc3Cl)CC2)cc1 | {
"ESOL (logS)": -10.152688600000003,
"LogP": 4.439700000000004,
"Molecular Weight": 429.9480000000002,
"QED": 0.7063311345540391
} | C23H28ClN3O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)CC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])... |
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCOS(=O)(=O)O)c(OCCOS(=O)(=O)O)c4)oc4cc(OCCOS(=O)(=O)O)cc(O)c4c3=O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O | {
"ESOL (logS)": -27.554766200000003,
"LogP": -4.246700000000006,
"Molecular Weight": 1463.2560000000012,
"QED": 0.02039313931245509
} | C33H42O46S9 | ['[13*][C@@H]1O[C@@H](C)[C@H]([15*])[C@@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[14*]c1oc2cc([16*])cc(O)c2c(=O)c1[16*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OS(=O)(=O)O', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OS... | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OS(=O)(=O)O', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OS(=O)(=O)O', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OS(=O)(=O)O', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '... |
CC(C)NC(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1 | {
"ESOL (logS)": -11.6731692,
"LogP": 3.666100000000001,
"Molecular Weight": 459.6010000000001,
"QED": 0.3977923689718241
} | C20H25N7O2S2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]CCCC[8*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CCCC[8*]', '[14*]c1nnc([14*])s1', ['8'... |
Cc1cccc(NC(=O)[C@@H](C[C@H](O)[C@@H](N)CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)C(C)C)n1.O=C(O)/C=C/C(=O)O | {
"ESOL (logS)": -13.039500200000003,
"LogP": 3.1716200000000008,
"Molecular Weight": 632.1580000000004,
"QED": 0.23058440480992817
} | C31H42ClN5O7 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C(=O)[C@@H](C[C@H](O)[C@@H](N)C[4*])C(C)C', '[5*]N1CC(=O)N([10*])CC1(C)C', '[16*]c1ccccc1Cl', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[1*]C(=O)[C@@H](C[C@H](O)[C@@H](N)C[4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](C[C@H](O)[C@@H](N)C[4*])C(C)C', '[5*]N1CC(=O)N([10*])CC1(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[7*]=CC(=O)O', '[7*]=CC(=O)O', ['7', '7']], ['[5*]N1CC(=O)N([10*])CC1(C)C', '[16*]c1ccccc1Cl', ['10... |
Fc1cccc(NCc2nnc3n2CCCCC3)c1 | {
"ESOL (logS)": -5.0800502,
"LogP": 2.755700000000001,
"Molecular Weight": 260.3159999999999,
"QED": 0.9223821241693033
} | C14H17FN4 | ['[16*]c1cccc(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCCCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc2n1CCCCC2', ['8', '14']]] |
CC(=O)NCCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2 | {
"ESOL (logS)": -6.718291400000002,
"LogP": 2.1461999999999994,
"Molecular Weight": 358.41700000000026,
"QED": 0.6351342448845444
} | C19H23FN4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c2c1CCCCC2', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1CCCCC2', ['6', '14']], ['[9*]n1nc([14*])c2c1CCCCC2', '[16*]c1ccc(F)cc1', ['9', '16']]] |
CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccccc1 | {
"ESOL (logS)": -7.841889,
"LogP": 2.8172000000000015,
"Molecular Weight": 330.815,
"QED": 0.8553361224473965
} | C18H19ClN2O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=c1cc(Sc2cccc(Cl)c2)c2cccc([N+](=O)[O-])c2[nH]1 | {
"ESOL (logS)": -6.464928600000001,
"LogP": 4.240900000000003,
"Molecular Weight": 332.7680000000001,
"QED": 0.5745725463134331
} | C15H9ClN2O3S | ['[16*]c1cc(=O)[nH]c2c([N+](=O)[O-])cccc12', '[11*]S[11*]', '[16*]c1cccc(Cl)c1'] | [['[11*]S[11*]', '[16*]c1cc(=O)[nH]c2c([N+](=O)[O-])cccc12', ['11', '16']], ['[11*]S[11*]', '[16*]c1cccc(Cl)c1', ['11', '16']]] |
CCOc1ncccc1C(=O)N(CC)c1ccccc1C | {
"ESOL (logS)": -7.281940400000002,
"LogP": 3.455420000000002,
"Molecular Weight": 284.35900000000004,
"QED": 0.8441459336202912
} | C17H20N2O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
I.O=S(=O)(NCCCN1CCOCC1)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12 | {
"ESOL (logS)": -9.242209800000003,
"LogP": 3.130200000000001,
"Molecular Weight": 567.4490000000004,
"QED": 0.2750523954744675
} | C23H26IN3O4S | ['I', '[12*]S(=O)(=O)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12', ['5', '12']]] |
CNS(=O)(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1 | {
"ESOL (logS)": -8.361378,
"LogP": 2.5561000000000007,
"Molecular Weight": 332.42499999999995,
"QED": 0.8180447643548724
} | C17H20N2O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C(=O)NCC#CCOc2ccc(C)nc2)cc1 | {
"ESOL (logS)": -5.942698,
"LogP": 2.5106400000000004,
"Molecular Weight": 294.354,
"QED": 0.8815545872956069
} | C18H18N2O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC#CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C)nc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)nc1', ['3', '16']], ['[4*]CC#CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CC(NC(=O)NCCCOC1CCCCC1)c1ccncc1 | {
"ESOL (logS)": -8.5877724,
"LogP": 3.1812000000000022,
"Molecular Weight": 305.4219999999999,
"QED": 0.760506063237416
} | C17H27N3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[15*]C1CCCCC1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
COCC(C)n1c(C)cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1C | {
"ESOL (logS)": -8.937566400000001,
"LogP": 3.857140000000003,
"Molecular Weight": 412.5110000000002,
"QED": 0.5767800299374114
} | C22H24N2O4S | ['[3*]OC', '[4*]CC([8*])C', '[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[5*]N1c2cccc3cccc(c23)S1(=O)=O'] | [['[3*]OC', '[4*]CC([8*])C', ['3', '4']], ['[4*]CC([6*])=O', '[5*]N1c2cccc3cccc(c23)S1(=O)=O', ['4', '5']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[4*]CC([8*])C', '[9*]n1c(C)cc([16*])c1C', ['8', '9']]] |
COc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(C)cc3)N4C)on2)cc1 | {
"ESOL (logS)": -8.342055800000004,
"LogP": 5.3925200000000055,
"Molecular Weight": 388.5110000000001,
"QED": 0.6003702123141473
} | C25H28N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])on1', '[15*][C@@H]1C2CCC(C[C@@H]1[15*])N2C', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1cc([14*])on1', '[15*][C@@H]1C2CCC(C[C@@H]1[15*])N2C', ['14', '15']], ['[14*]c1cc([14*])on1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[15*][C@@H]1C2CCC(C[C@@H]1[15*])N2C', '[16*]c1ccc(C)cc1', ['15', '16']]] |
Oc1ccc(-c2noc3cc(O)ccc23)c(O)c1 | {
"ESOL (logS)": -3.2052595999999998,
"LogP": 2.6116,
"Molecular Weight": 243.21800000000002,
"QED": 0.6111482774425127
} | C13H9NO4 | ['[16*]c1ccc(O)cc1O', '[14*]c1noc2cc(O)ccc12'] | [['[14*]c1noc2cc(O)ccc12', '[16*]c1ccc(O)cc1O', ['14', '16']]] |
O=C(O)[C@H](CS)NCCc1ccccc1 | {
"ESOL (logS)": -6.038011599999999,
"LogP": 1.2017,
"Molecular Weight": 225.31300000000002,
"QED": 0.637639990176065
} | C11H15NO2S | ['[4*][C@@H](CS)C(=O)O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*][C@@H](CS)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(OC)c(CN(C)C(=O)c2ccoc2)c1 | {
"ESOL (logS)": -6.6013548,
"LogP": 2.569000000000001,
"Molecular Weight": 275.304,
"QED": 0.8412093943603793
} | C15H17NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1ccc(NC(=O)c2nnn(-c3ccccc3)c2N)cc1OC | {
"ESOL (logS)": -6.384971,
"LogP": 2.1189999999999998,
"Molecular Weight": 339.35500000000013,
"QED": 0.7376656233516834
} | C17H17N5O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', '[16*]c1ccccc1', '[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', ['6', '14']], ['[9*]n1nnc([14*])c1N', '[16*]c1ccccc1', ['9', '1... |
CC(C)NC(=O)CCNC(=O)NCCc1cccc2ccccc12 | {
"ESOL (logS)": -8.3556596,
"LogP": 2.5961999999999996,
"Molecular Weight": 327.42800000000005,
"QED": 0.7314014113770123
} | C19H25N3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
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