smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc(OC)cc(N(CC(O)CN2CCOCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 | {
"ESOL (logS)": -10.716045200000003,
"LogP": 2.878700000000001,
"Molecular Weight": 504.59100000000024,
"QED": 0.3689392794629241
} | C27H32N6O4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[5*]N([5*])[5*]', '[4*]CC(O)C[4*]', '[5*]N1CCOCC1', '[14*]c1cnc2ccc([16*])cc2n1', '[16*]c1cnn(C)c1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[14*]c1cnc2ccc([16*])c... |
CCC1CN(C(=O)c2ccc(=O)n(CCOC)n2)CCO1 | {
"ESOL (logS)": -5.063742800000001,
"LogP": 0.14070000000000027,
"Molecular Weight": 295.33900000000006,
"QED": 0.7723596144643895
} | C14H21N3O4 | ['[8*]CC', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', '[4*]CC[8*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[4*]CC[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]CC', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
Cc1nc2c(OC(C)C)cccc2c(N(C)C)c1C#N | {
"ESOL (logS)": -5.5248606,
"LogP": 3.2681000000000022,
"Molecular Weight": 269.34799999999996,
"QED": 0.8577278651290525
} | C16H19N3O | ['[16*]c1c(C#N)c(C)nc2c([16*])cccc12', '[3*]O[3*]', '[4*]C(C)C', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C#N)c(C)nc2c([16*])cccc12', ['3', '16']], ['[5*]N(C)C', '[16*]c1c(C#N)c(C)nc2c([16*])cccc12', ['5', '16']]] |
CCc1ncnc(N2CCN(c3cccnc3)CC2)c1C#Cc1ccc(N)nc1 | {
"ESOL (logS)": -5.268633000000001,
"LogP": 2.1376,
"Molecular Weight": 385.4750000000002,
"QED": 0.6916060360813872
} | C22H23N7 | ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', '[5*]N1CCN([5*])CC1', '[16*]c1cccnc1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccnc1', ['5', '16']], ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', ['8', '14']]] |
Cc1c(-c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2)[nH]c2ccccc2c1=O | {
"ESOL (logS)": -8.232919000000003,
"LogP": 5.0027200000000045,
"Molecular Weight": 410.517,
"QED": 0.5148014997250483
} | C27H26N2O2 | ['[14*]c1[nH]c2ccccc2c(=O)c1C', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1[nH]c2ccccc2c(=O)c1C', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[NH+]21 | {
"ESOL (logS)": -4.404536400000001,
"LogP": 1.2257399999999998,
"Molecular Weight": 447.4710000000003,
"QED": 0.4083548086194714
} | C24H23N4O5+ | ['[10*]N1C(=O)[C@@H]2[C@H]3CCC[NH+]3[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O', '[16*]c1ccc([N+](=O)[O-])cc1C'] | [['[10*]N1C(=O)[C@@H]2[C@H]3CCC[NH+]3[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O', '[16*]c1ccc([N+](=O)[O-])cc1C', ['10', '16']]] |
O=c1cc(/C=C/c2ccccc2)cnn1Cc1ccccc1 | {
"ESOL (logS)": -6.570830000000001,
"LogP": 3.4620000000000015,
"Molecular Weight": 288.35,
"QED": 0.736605772099969
} | C19H16N2O | ['[7*]=Cc1cnn([9*])c(=O)c1', '[7*]=Cc1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[7*]=Cc1cnn([9*])c(=O)c1', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]C[8*]', '[7*]=Cc1cnn([9*])c(=O)c1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc2sn(CCN3CC4CCC(CC4)C3)c(=O)c2cc1C | {
"ESOL (logS)": -6.240240600000002,
"LogP": 3.801840000000003,
"Molecular Weight": 330.49700000000007,
"QED": 0.855069336073918
} | C19H26N2OS | ['[9*]n1sc2cc(C)c(C)cc2c1=O', '[4*]CC[8*]', '[5*]N1CC2CCC(CC2)C1'] | [['[4*]CC[8*]', '[5*]N1CC2CCC(CC2)C1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1sc2cc(C)c(C)cc2c1=O', ['8', '9']]] |
O=C(Cn1c(CCO)nc2ccccc21)N1CCCC1 | {
"ESOL (logS)": -4.9165882000000005,
"LogP": 1.1935,
"Molecular Weight": 273.33600000000007,
"QED": 0.910154589067439
} | C15H19N3O2 | ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', '[8*]CCO', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]CCO', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(C#N)cc3)cc2C(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -12.197738000000005,
"LogP": 5.930800000000005,
"Molecular Weight": 499.5700000000002,
"QED": 0.2318085227720704
} | C32H25N3O3 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(C#N)cc1', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]... |
CN(CC(=O)NC1CC1)C(=O)CCOc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.8457592,
"LogP": 1.8458999999999999,
"Molecular Weight": 310.78099999999995,
"QED": 0.8358685158598419
} | C15H19ClN2O3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
Cc1noc(C)c1CNc1cc(C#N)cc(F)c1C | {
"ESOL (logS)": -5.3678870000000005,
"LogP": 3.2227400000000017,
"Molecular Weight": 259.284,
"QED": 0.9188231685993623
} | C14H14FN3O | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cc(C#N)cc(F)c1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C#N)cc(F)c1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1ccc(-c2nc(NCc3ccccc3)sc2Cc2ccccc2)cc1 | {
"ESOL (logS)": -10.880032000000003,
"LogP": 6.021600000000006,
"Molecular Weight": 386.52000000000015,
"QED": 0.42151013806076615
} | C24H22N2OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])c([14*])s1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[8*]C[8*]', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc([14*])c([14*... |
COC(=O)c1cccc(NC(=O)CSc2nc(C)cs2)c1 | {
"ESOL (logS)": -6.947367800000001,
"LogP": 2.9689200000000016,
"Molecular Weight": 322.411,
"QED": 0.6768758946258504
} | C14H14N2O3S2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']]] |
Cc1occc1CN(C)C(=O)NCC(=O)N1CCCCC1 | {
"ESOL (logS)": -5.452285000000001,
"LogP": 1.7419200000000001,
"Molecular Weight": 293.3670000000001,
"QED": 0.9193158079079089
} | C15H23N3O3 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']]] |
Cn1cncc1CN1CC(N(CC2CCCCC2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 | {
"ESOL (logS)": -10.578162800000003,
"LogP": 4.494280000000003,
"Molecular Weight": 503.6720000000002,
"QED": 0.4743527623082661
} | C28H33N5O2S | ['[14*]c1cncn1C', '[4*]C[8*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', ['5', '15']], ['[4*]C[8*]', '[14*]c1cncn1C', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '1... |
O=S(=O)(Nc1cccnc1)c1cc(Cl)ccc1Cl | {
"ESOL (logS)": -5.684850000000001,
"LogP": 3.1892000000000014,
"Molecular Weight": 303.1700000000001,
"QED": 0.947010498158837
} | C11H8Cl2N2O2S | ['[12*]S(=O)(=O)c1cc(Cl)ccc1Cl', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)ccc1Cl', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']]] |
CCCCCCCCCC(=O)N[C@@H](Cc1ccc(C(=O)O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C | {
"ESOL (logS)": -29.422036000000013,
"LogP": -6.404899999999985,
"Molecular Weight": 1625.6650000000004,
"QED": 0.013055840916784044
} | C71H100N16O28 | ['[1*]C(=O)CCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[13*][C@@H]1NC(=O)CNC(=O)[C@@H]([15*])[C@@H](C)OC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)CNC(... | [['[1*]C(=O)CCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]... |
CC(CNC(=O)C1CC1)c1nc(-c2ccccc2)no1 | {
"ESOL (logS)": -6.3829530000000005,
"LogP": 2.3663,
"Molecular Weight": 271.32000000000005,
"QED": 0.9060995672931963
} | C15H17N3O2 | ['[4*]CC([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]CC([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCCCn1c(S(=O)(=O)CC(=O)NC)nc(C)c1C | {
"ESOL (logS)": -6.182223199999999,
"LogP": 0.8197399999999999,
"Molecular Weight": 287.38500000000005,
"QED": 0.8396115924567973
} | C12H21N3O3S | ['[8*]CCCC', '[1*]C(=O)CS(=O)(=O)c1nc(C)c(C)n1[9*]', '[5*]NC'] | [['[1*]C(=O)CS(=O)(=O)c1nc(C)c(C)n1[9*]', '[5*]NC', ['1', '5']], ['[8*]CCCC', '[1*]C(=O)CS(=O)(=O)c1nc(C)c(C)n1[9*]', ['8', '9']]] |
COc1ccc(C(=O)N2CCCC2c2nc3ccccc3[nH]2)cc1F | {
"ESOL (logS)": -6.223471000000001,
"LogP": 3.6879000000000026,
"Molecular Weight": 339.37,
"QED": 0.7916552637074742
} | C19H18FN3O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2[nH]1', ['13', '14']]] |
CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(CC)cc2)c(=O)n3CC(=O)c2ccc(F)cc2)C1 | {
"ESOL (logS)": -9.789828400000003,
"LogP": 4.3129000000000035,
"Molecular Weight": 535.5970000000002,
"QED": 0.3433557176566101
} | C28H26FN3O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCc2c(sc3c2c(=O)n([9*])c(=O)n3[9*])C1', '[16*]c1ccc([16*])cc1', '[8*]CC', '[6*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCc2c(sc3c2c(=O)n([9*])c(=O)n3[9*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[6*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[5*]N1CCc2c(sc3c2c(=O)n([9*])c(=O)n3[9*])C1', ['8', '9']], ['[8*]CC', '[16*]c1ccc([16*]... |
CCn1c(CNS(=O)(=O)c2cnn(C)c2C)nc2ccccc21 | {
"ESOL (logS)": -6.138456,
"LogP": 1.5766199999999997,
"Molecular Weight": 333.41700000000003,
"QED": 0.7683600029878629
} | C15H19N5O2S | ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1C', ['5', '12']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2ncccn2)cc1 | {
"ESOL (logS)": -9.485410600000002,
"LogP": 5.753900000000003,
"Molecular Weight": 459.42800000000005,
"QED": 0.3714742198975097
} | C21H13F4N5OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1F', '[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1F', ['8', '16']], ['[14*]c1csc([1... |
CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OCCCN4CCOCC4)ccc3n2)cc1 | {
"ESOL (logS)": -15.870552600000005,
"LogP": 5.656400000000006,
"Molecular Weight": 533.7130000000004,
"QED": 0.2630103068867014
} | C32H43N3O4 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc([16*])c2cc([16*])ccc2n1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])c2cc([16*])ccc2n1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])c2cc([16*])ccc2n1', ['3', '16']], ['[4*]CC[4*]', '... |
N#Cc1c(F)cccc1NCc1ccc(COCCO)c(F)c1 | {
"ESOL (logS)": -8.460815,
"LogP": 2.957480000000001,
"Molecular Weight": 318.323,
"QED": 0.7704461893062925
} | C17H16F2N2O2 | ['[16*]c1cccc(F)c1C#N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1C#N', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
O=C(NCc1ccc(F)c(Cl)c1)c1ccc2ncccc2c1 | {
"ESOL (logS)": -6.3065304000000015,
"LogP": 3.957300000000002,
"Molecular Weight": 314.747,
"QED": 0.7948643721311413
} | C17H12ClFN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)c(Cl)c1', '[16*]c1ccc2ncccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ncccc2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']]] |
O=C(c1cc(-c2ccccc2)ccc1Cl)N(CCO)CCO | {
"ESOL (logS)": -7.465979600000001,
"LogP": 2.433800000000001,
"Molecular Weight": 319.78800000000007,
"QED": 0.8594123711028734
} | C17H18ClNO3 | ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[16*]c1ccc(Cl)c([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
CCn1cc(C(=O)N(CCC2CCCCC2)CC(N)=O)cn1 | {
"ESOL (logS)": -7.724309,
"LogP": 1.8008999999999997,
"Molecular Weight": 306.40999999999997,
"QED": 0.8337048417627086
} | C16H26N4O2 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[15*]C1CCCCC1', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]CC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CC(C)c1csc2nc(Cc3cccnc3)[nH]c(=O)c12 | {
"ESOL (logS)": -5.448400400000001,
"LogP": 3.0938000000000008,
"Molecular Weight": 285.37200000000007,
"QED": 0.8041480375370874
} | C15H15N3OS | ['[8*]C(C)C', '[14*]c1nc2scc([16*])c2c(=O)[nH]1', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[8*]C[8*]', '[14*]c1nc2scc([16*])c2c(=O)[nH]1', ['8', '14']], ['[8*]C(C)C', '[14*]c1nc2scc([16*])c2c(=O)[nH]1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CCS(C)(=O)=O)CC2 | {
"ESOL (logS)": -5.063197200000003,
"LogP": 0.4568000000000014,
"Molecular Weight": 382.4860000000002,
"QED": 0.8146194100289157
} | C17H26N4O4S | ['[1*]C(=O)CC', '[5*]N1CCC2(CC1)c1nc[nH]c1CCN2[5*]', '[1*]C(=O)CCS(C)(=O)=O'] | [['[1*]C(=O)CC', '[5*]N1CCC2(CC1)c1nc[nH]c1CCN2[5*]', ['1', '5']], ['[1*]C(=O)CCS(C)(=O)=O', '[5*]N1CCC2(CC1)c1nc[nH]c1CCN2[5*]', ['1', '5']]] |
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cccc(Cl)c1-2 | {
"ESOL (logS)": -4.4138776,
"LogP": 2.2880000000000003,
"Molecular Weight": 319.748,
"QED": 0.7966555038307888
} | C15H14ClN3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncn2c1CN(C)C(=O)c1cccc(Cl)c1-2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ncn2c1CN(C)C(=O)c1cccc(Cl)c1-2', ['6', '14']]] |
CCCCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCc2ccc(C(C)(C)C)cc2)C3)c(F)c1 | {
"ESOL (logS)": -18.764372400000006,
"LogP": 8.264100000000008,
"Molecular Weight": 594.8370000000004,
"QED": 0.19095755721339708
} | C35H47FN2O3S | ['[4*]CCCCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc2C1', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[3*]O[3*]', '[4*]CCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc2C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc2C1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c... |
C[C@H]1CCC[NH+](CCCNC(=O)NNc2ccc(F)cc2)C1 | {
"ESOL (logS)": -6.5310568,
"LogP": 1.1567000000000012,
"Molecular Weight": 309.4090000000001,
"QED": 0.4707098772771946
} | C16H26FN4O+ | ['[5*][NH+]1CCC[C@H](C)C1', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)NNc1ccc(F)cc1'] | [['[1*]C(=O)NNc1ccc(F)cc1', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*][NH+]1CCC[C@H](C)C1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
O=C(COc1ncnc2sccc12)Nc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.849514400000002,
"LogP": 2.437500000000001,
"Molecular Weight": 329.33700000000016,
"QED": 0.791466243294931
} | C15H11N3O4S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ncnc2sccc12', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2sccc12', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']]] |
CC(=O)c1ccc(S(=O)(=O)Oc2cccc3c2CCC3=O)cc1 | {
"ESOL (logS)": -6.273292200000001,
"LogP": 2.785800000000001,
"Molecular Weight": 330.3610000000001,
"QED": 0.6361592339821801
} | C17H14O5S | ['[6*]C(C)=O', '[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1cccc2c1CCC2=O'] | [['[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1cccc2c1CCC2=O', ['3', '16']], ['[6*]C(C)=O', '[3*]OS(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
CCc1nsc(N2CCCN(C(=O)c3ccsc3)CC2)n1 | {
"ESOL (logS)": -5.247380800000001,
"LogP": 2.514500000000001,
"Molecular Weight": 322.45900000000006,
"QED": 0.8710972630192516
} | C14H18N4OS2 | ['[8*]CC', '[14*]c1nsc([14*])n1', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1nsc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[8*]CC', '[14*]c1nsc([14*])n1', ['8', '14']]] |
CC1(NC(=O)Nc2ccc(F)cc2F)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -11.350879000000003,
"LogP": 7.248100000000005,
"Molecular Weight": 608.4799999999999,
"QED": 0.2196268351807303
} | C30H25Cl2F2N7O | ['[5*]N1CCC([15*])(C)CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[9*]n1c([14*])nc2c([14*])ncnc21', '[16*]c1ccccc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])(C)CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])(C)CC1', '[9*]n1c([14*])nc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[9*]n1c([14*])nc2c([14*])ncnc21', '[16*]c1ccc(Cl)cc... |
CCn1c(CC2CCN(C(=O)c3c[nH]c(=O)cn3)CC2)nn(C)c1=O | {
"ESOL (logS)": -4.280961200000002,
"LogP": -0.22009999999999885,
"Molecular Weight": 346.3910000000002,
"QED": 0.8237524972950773
} | C16H22N6O3 | ['[8*]CC', '[9*]n1c([14*])nn(C)c1=O', '[8*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1c[nH]c(=O)cn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1c[nH]c(=O)cn1', ['6', '14']], ['[8*]CC', '[9*]n1c([14*])nn(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nn(C)c1=O', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COC(=O)c1cc(S(=O)(=O)NC2CCCCNC2=O)oc1C | {
"ESOL (logS)": -4.5228649999999995,
"LogP": 0.32161999999999985,
"Molecular Weight": 330.362,
"QED": 0.7685088768170144
} | C13H18N2O6S | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])c(C)o1', '[5*]N[5*]', '[15*]C1CCCCNC1=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])c(C)o1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCNC1=O', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])c(C)o1', ['6', '16']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[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(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2Cl)[C@]1(C)O | {
"ESOL (logS)": -24.502437600000007,
"LogP": 6.291200000000013,
"Molecular Weight": 1238.8680000000002,
"QED": 0.02787142954355001
} | C59H92ClN7O19 | ['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H]([15*])[C@]1(C)O', '[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([N+](=O)[O-])cc... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=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]([15*])[C@H](C)O1', ['3', '4']], ['[3*]O[3*]', '[13*][C... |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(N)=O)NC1=O | {
"ESOL (logS)": -15.690863599999982,
"LogP": -4.2313000000000205,
"Molecular Weight": 1006.2229999999993,
"QED": 0.05846621502087403
} | C43H67N13O11S2 | ['[8*][C@@H](C)CC', '[13*][C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN', '[5*]N[5*]', '[4*]CC(N)=O', '[8*]CC(N)=O', '[8*]CCCC(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([13*])C(=O... |
CCOCC(=O)NCC(C)(O)c1ccsc1 | {
"ESOL (logS)": -6.0908625999999995,
"LogP": 1.1083,
"Molecular Weight": 243.32800000000003,
"QED": 0.7865607900498054
} | C11H17NO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([8*])(C)O', '[16*]c1ccsc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)O', '[16*]c1ccsc1', ['8', '16']]] |
C#CCN1C(=O)CCC23C1=NC(C(=O)OC)=C(C(=O)OC)C2N(CC=C(C)C)c1ccccc13 | {
"ESOL (logS)": -7.418021600000001,
"LogP": 2.3469999999999995,
"Molecular Weight": 461.5180000000002,
"QED": 0.38004498477589
} | C26H27N3O5 | ['[8*]CC#C', '[1*]C(=O)C1=C(C([1*])=O)C2N([5*])c3ccccc3C23CCC(=O)N([10*])C3=N1', '[3*]OC', '[3*]OC', '[4*]CC=[7*]', '[7*]=C(C)C'] | [['[1*]C(=O)C1=C(C([1*])=O)C2N([5*])c3ccccc3C23CCC(=O)N([10*])C3=N1', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C([1*])=O)C2N([5*])c3ccccc3C23CCC(=O)N([10*])C3=N1', '[3*]OC', ['1', '3']], ['[4*]CC=[7*]', '[1*]C(=O)C1=C(C([1*])=O)C2N([5*])c3ccccc3C23CCC(=O)N([10*])C3=N1', ['4', '5']], ['[4*]CC=[7*]', '[7*]=C(C)C', ['7', '7... |
Cc1cccc(OCC(C)NC(=O)c2cnc3[nH]nc(C)c3c2)c1 | {
"ESOL (logS)": -6.901566000000001,
"LogP": 2.7720400000000005,
"Molecular Weight": 324.38400000000007,
"QED": 0.7561073631633708
} | C18H20N4O2 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1', ['6', '16']]] |
CNc1nc(CNc2nc(C(F)(F)F)ccc2C#N)cs1 | {
"ESOL (logS)": -6.156409000000001,
"LogP": 3.0823800000000015,
"Molecular Weight": 313.308,
"QED": 0.9071742366378243
} | C12H10F3N5S | ['[5*]NC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc(C#N)c([14*])n1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc(C#N)c([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc(C#N)c([14*])n1', ['8', '14']]] |
COc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(NC(=O)C(CCCCN)NC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CBr)C(C)C)c2ccccc32)cc1 | {
"ESOL (logS)": -30.1938366,
"LogP": 4.891500000000008,
"Molecular Weight": 988.4179999999996,
"QED": 0.034528954454065876
} | C47H64BrClN6O10 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[5*]N1CC(CCl)c2c1cc([16*])c1ccccc21', '[5*]N[5*]', '[1*]C(=O)C([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]... | [['[1*]C(=O)C=[7*]', '[5*]N1CC(CCl)c2c1cc([16*])c1ccccc21', ['1', '5']], ['[1*]C(=O)C([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CBr', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[... |
O=C(c1cccc(N2C(=O)CCS2(=O)=O)c1)N1CCCCC1 | {
"ESOL (logS)": -3.9236892000000014,
"LogP": 1.3792000000000002,
"Molecular Weight": 322.3860000000002,
"QED": 0.8242199638307264
} | C15H18N2O4S | ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[10*]N1C(=O)CCS1(=O)=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[10*]N1C(=O)CCS1(=O)=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
CN(C(=O)Nc1cnc(-c2ccccc2)cn1)[C@H]1CC[C@@]2(CC1)OC(=O)c1ccncc12 | {
"ESOL (logS)": -6.787580000000004,
"LogP": 4.010800000000003,
"Molecular Weight": 429.4800000000003,
"QED": 0.6320313001999349
} | C24H23N5O3 | ['[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cnc([14*])cn1', '[16*]c1ccccc1', '[15*][C@H]1CC[C@@]2(CC1)OC(=O)c1ccncc12'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])cn1', ['5', '14']], ['[5*]N([5*])C', '[15*][C@H]1CC[C@@]2(CC1)OC(=O)c1ccncc12', ['5', '15']], ['[14*]c1cnc([14*])cn1', '[16*]c1ccccc1', ['14', '16']]] |
CN(C)C(=O)n1nnc(-c2ccc(-n3cccn3)cc2)n1 | {
"ESOL (logS)": -3.279394,
"LogP": 1.0554999999999994,
"Molecular Weight": 283.295,
"QED": 0.7019488060708265
} | C13H13N7O | ['[5*]N(C)C', '[1*]C(=O)n1nnc([14*])n1', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C(=O)n1nnc([14*])n1', '[5*]N(C)C', ['1', '5']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[1*]C(=O)n1nnc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])C2c1cccs1 | {
"ESOL (logS)": -4.677342000000001,
"LogP": 2.909600000000001,
"Molecular Weight": 320.37,
"QED": 0.6674403714589756
} | C15H16N2O4S | ['[15*]C1C2=C(CC(C)(C)CC2=O)OC(N)=C1[N+](=O)[O-]', '[14*]c1cccs1'] | [['[14*]c1cccs1', '[15*]C1C2=C(CC(C)(C)CC2=O)OC(N)=C1[N+](=O)[O-]', ['14', '15']]] |
CCN1C(=O)c2nc(-c3ccc(-c4cccc(OC(F)(F)F)c4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12 | {
"ESOL (logS)": -11.465197000000002,
"LogP": 6.267500000000005,
"Molecular Weight": 596.5599999999998,
"QED": 0.2455725382451433
} | C30H25F5N6O2 | ['[8*]CC', '[9*]n1c([14*])nc2c1N1CC(C)(C)N=C1N([10*])C2=O', '[14*]c1ccc([16*])cn1', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F', '[8*]C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c1N1CC(C)(C)N=C1N([10*])C2=O', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])nc2c1N1CC(C)(C)N=C1N([10*])C2=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']], ['[9*]n1c([14*])nc2c1N1CC(C)(C)N=C1N([10*])C2=O', '[14*]c1ccc(... |
Cc1ccc(C)c(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1 | {
"ESOL (logS)": -7.309872800000002,
"LogP": 3.157540000000002,
"Molecular Weight": 340.4230000000001,
"QED": 0.9083234904166423
} | C20H24N2O3 | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Cc1csc(C2CN(CCn3c(=O)oc4cccnc43)CCO2)n1 | {
"ESOL (logS)": -5.571344000000001,
"LogP": 1.82792,
"Molecular Weight": 346.4120000000001,
"QED": 0.7174996080656619
} | C16H18N4O3S | ['[14*]c1nc(C)cs1', '[5*]N1CCOC([13*])C1', '[4*]CC[8*]', '[9*]n1c(=O)oc2cccnc21'] | [['[4*]CC[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c(=O)oc2cccnc21', ['8', '9']], ['[5*]N1CCOC([13*])C1', '[14*]c1nc(C)cs1', ['13', '14']]] |
C#CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 | {
"ESOL (logS)": -13.672752400000004,
"LogP": 8.23310000000001,
"Molecular Weight": 622.8870000000001,
"QED": 0.1747740581739662
} | C39H58O6 | ['[4*]CC#C', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[3*]O[3*]', '[1*]C(=O)CC(C)(C)C(=O)O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC(C)(C)C(=O)O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@]2(C)[C@H]3CC... |
Nc1nc(N)c(-c2ccccc2)c(CCCCOc2ccccc2)n1 | {
"ESOL (logS)": -8.9685336,
"LogP": 3.7097000000000024,
"Molecular Weight": 334.42299999999994,
"QED": 0.6431923924595234
} | C20H22N4O | ['[14*]c1nc(N)nc(N)c1[16*]', '[16*]c1ccccc1', '[4*]CCCC[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCCC[8*]', '[14*]c1nc(N)nc(N)c1[16*]', ['8', '14']], ['[14*]c1nc(N)nc(N)c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1 | {
"ESOL (logS)": -8.346523200000004,
"LogP": 3.9778000000000038,
"Molecular Weight": 445.56600000000026,
"QED": 0.6417708131201599
} | C21H23N3O4S2 | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
O=S(=O)(NCC1CCC1)c1cccc(Br)c1 | {
"ESOL (logS)": -6.080420800000001,
"LogP": 2.5275000000000007,
"Molecular Weight": 304.20899999999995,
"QED": 0.9288787708153895
} | C11H14BrNO2S | ['[12*]S(=O)(=O)c1cccc(Br)c1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Br)c1', ['5', '12']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
COc1ccc(C(=O)N(C)Cc2cccs2)cc1OC | {
"ESOL (logS)": -6.996131400000001,
"LogP": 3.0375000000000014,
"Molecular Weight": 291.37200000000007,
"QED": 0.8496593147932789
} | C15H17NO3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cccs1', '[3*]OC'] | [['[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*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cn1c(SCC(=O)OCc2ccccc2)nnc1-c1ccco1 | {
"ESOL (logS)": -7.6938402,
"LogP": 2.9106000000000014,
"Molecular Weight": 329.3810000000001,
"QED": 0.511434620723684
} | C16H15N3O3S | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[14*]c1ccco1', ['14', '14']]] |
C[C@@H]([NH2+]C[C@@H]1CNc2c(C(N)=O)cnn2C1)c1cccc2ccccc12 | {
"ESOL (logS)": -6.196710200000001,
"LogP": 1.501500000000001,
"Molecular Weight": 350.446,
"QED": 0.6513596661201723
} | C20H24N5O+ | ['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', '[4*]C[8*]', '[15*][C@@H]1CNc2c([16*])cnn2C1', '[6*]C(N)=O', '[16*]c1cccc2ccccc12'] | [['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[6*]C(N)=O', '[15*][C@@H]1CNc2c([16*])cnn2C1', ['6', '16']], ['[4*]C[8*]', '[15*][C@@H]1CNc2c([16*])cnn2C1', ['8', '15']], ['[4*][C@@H]([8*])C', '[16*]c1cccc2ccccc12', ['8', '16']]] |
Cc1nnc2n1CCN(Cc1nc(-c3ccsc3)no1)C2 | {
"ESOL (logS)": -4.4863572000000005,
"LogP": 1.7138200000000001,
"Molecular Weight": 302.36300000000006,
"QED": 0.7331856978782408
} | C13H14N6OS | ['[5*]N1CCn2c(C)nnc2C1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*]N1CCn2c(C)nnc2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccsc1', ['14', '16']]] |
Cn1cc(NC(=O)Nc2ccc(-c3ccccc3)cc2)cn1 | {
"ESOL (logS)": -5.893113400000001,
"LogP": 3.7311000000000014,
"Molecular Weight": 292.34200000000004,
"QED": 0.7724124885973499
} | C17H16N4O | ['[16*]c1cnn(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccccc1N1CCN(CCn2nc(-n3ccnc3)ccc2=O)CC1 | {
"ESOL (logS)": -6.9044764,
"LogP": 1.2598,
"Molecular Weight": 380.4520000000001,
"QED": 0.6413949060218633
} | C20H24N6O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[9*]n1nc([14*])ccc1=O', '[9*]n1ccnc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CC[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1ccnc1', '[9*]n1nc([14*])ccc1=O', ['9', '14']]] |
CCOc1cccc(-c2cn3c(-c4ccc5c(c4)OCO5)cnc3cn2)c1 | {
"ESOL (logS)": -7.272328000000003,
"LogP": 4.190700000000003,
"Molecular Weight": 359.3850000000001,
"QED": 0.5467583133021325
} | C21H17N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[14*]c1cn2c([14*])cnc2cn1', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1cn2c([14*])cnc2cn1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1cn2c([14*])cnc2cn1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
COCCCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -11.950737800000004,
"LogP": 4.707700000000004,
"Molecular Weight": 454.01400000000024,
"QED": 0.47719437080927957
} | C26H32ClN3O2 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[9*]n1c([14*])cc2ccccc21', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1c([14*])cc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])cc2cc... |
Cc1ccccc1C(=O)N1CCCC1C(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.1400278,
"LogP": 3.6216200000000027,
"Molecular Weight": 311.35599999999994,
"QED": 0.8119212720012281
} | C19H18FNO2 | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[6*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
Cc1cc(C)c(OCCCCN(C)Cc2ccccc2)c(C)c1.O=C(O)C(=O)O | {
"ESOL (logS)": -10.4101484,
"LogP": 4.058460000000002,
"Molecular Weight": 401.50300000000016,
"QED": 0.5123795143048749
} | C23H31NO5 | ['[16*]c1c(C)cc(C)cc1C', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cc(C)cc1C', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCCCC/C=C/CO | {
"ESOL (logS)": -8.7537002,
"LogP": 3.285500000000002,
"Molecular Weight": 170.296,
"QED": 0.4375798268948315
} | C11H22O | ['[7*]=CCCCCCCCC', '[7*]=CCO'] | [['[7*]=CCCCCCCCC', '[7*]=CCO', ['7', '7']]] |
N#Cc1ccccc1C(=O)N1CCN(c2ccc(C(=O)NCCC3CC3)nn2)CC1 | {
"ESOL (logS)": -7.485304200000001,
"LogP": 1.8405799999999999,
"Molecular Weight": 404.4740000000002,
"QED": 0.7882012332609922
} | C22H24N6O2 | ['[16*]c1ccccc1C#N', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1C#N', ['6', '16']], ['[4*]CC[8*]... |
Cc1nc(NC(=O)CCNC(=O)OC(C)(C)C)sc1C | {
"ESOL (logS)": -5.840596400000001,
"LogP": 2.6132400000000002,
"Molecular Weight": 299.396,
"QED": 0.8952565542628232
} | C13H21N3O3S | ['[14*]c1nc(C)c(C)s1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c(C)s1', ['5', '14']]] |
Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c(C)c(S(=O)(=O)c2ccccc2)c1 | {
"ESOL (logS)": -8.870412800000002,
"LogP": 3.6352400000000022,
"Molecular Weight": 445.5180000000002,
"QED": 0.5981791458615987
} | C21H19NO6S2 | ['[12*]S(=O)(=O)c1cc(C)cc(S(=O)(=O)c2ccccc2)c1C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)cc(S(=O)(=O)c2ccccc2)c1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1cc(C)c(C(=O)NCC(C)N2CCOCC2C)c(C)c1 | {
"ESOL (logS)": -5.9675326,
"LogP": 2.4508600000000005,
"Molecular Weight": 304.434,
"QED": 0.9288163324396226
} | C18H28N2O2 | ['[16*]c1c(C)cc(C)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[5*]N1CCOCC1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N1CCOCC1C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)cc1C', ['6', '16']]] |
CC1CCC(NS(=O)(=O)Cc2cccc(N)c2)CC1 | {
"ESOL (logS)": -5.6490828,
"LogP": 2.2669000000000006,
"Molecular Weight": 282.40900000000005,
"QED": 0.8320816829270761
} | C14H22N2O2S | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1cccc(N)c1'] | [['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[8*]CS([12*])(=O)=O', '[16*]c1cccc(N)c1', ['8', '16']]] |
Cc1noc(COCC(=O)N2Cc3ccccc3-c3ccccc3C2)n1 | {
"ESOL (logS)": -6.591750600000002,
"LogP": 3.104020000000002,
"Molecular Weight": 349.3900000000001,
"QED": 0.7238623312246558
} | C20H19N3O3 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1Cc2ccccc2-c2ccccc2C1'] | [['[1*]C(=O)C[4*]', '[5*]N1Cc2ccccc2-c2ccccc2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
CCCc1ccc(Oc2ccc(/C=N/NC(N)=O)cc2)cc1 | {
"ESOL (logS)": -7.9567876,
"LogP": 3.433600000000001,
"Molecular Weight": 297.358,
"QED": 0.6326971470082117
} | C17H19N3O2 | ['[8*]CCC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(/C=N/NC(N)=O)cc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(/C=N/NC(N)=O)cc1', ['3', '16']], ['[8*]CCC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NC1CC1)c1ccc(NCc2nccn2C(F)F)cc1Cl | {
"ESOL (logS)": -8.1613352,
"LogP": 3.435900000000002,
"Molecular Weight": 340.7610000000001,
"QED": 0.8465885193452357
} | C15H15ClF2N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*... |
Cc1cc(NC(CO)Cc2ccccc2)n2nccc2n1 | {
"ESOL (logS)": -6.12208,
"LogP": 2.0532199999999996,
"Molecular Weight": 282.34700000000004,
"QED": 0.7516226355784069
} | C16H18N4O | ['[14*]c1cc(C)nc2ccnn12', '[5*]N[5*]', '[4*]C(C[8*])CO', '[16*]c1ccccc1'] | [['[4*]C(C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc2ccnn12', ['5', '14']], ['[4*]C(C[8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(-c2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1CNC(C)C | {
"ESOL (logS)": -10.857876800000003,
"LogP": 5.765900000000005,
"Molecular Weight": 408.92900000000014,
"QED": 0.5216669201097469
} | C24H25ClN2O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(... |
O=C(Nc1ccc(Cl)cc1)Nc1cccc(CCNCc2ccccc2)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.368508600000002,
"LogP": 5.949600000000003,
"Molecular Weight": 493.9130000000002,
"QED": 0.30609160908419997
} | C24H23ClF3N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16'... |
COc1ccc(COP(=O)(Cc2cccc3ccccc23)OCc2ccc(OC)c(F)c2)cc1F | {
"ESOL (logS)": -14.575461400000005,
"LogP": 7.261900000000006,
"Molecular Weight": 498.4620000000002,
"QED": 0.2154722505750636
} | C27H25F2O5P | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[3*]OP(=O)(C[8*])O[3*]', '[16*]c1cccc2ccccc12', '[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[3*]OC'] | [['[3*]OP(=O)(C[8*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(C[8*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[3*]OP(=O)(C[8*])O[3*]', '[16*]c1cccc2ccccc12', ['8'... |
COCc1cc(NC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)ncn1 | {
"ESOL (logS)": -7.676426000000001,
"LogP": 3.593700000000002,
"Molecular Weight": 355.225,
"QED": 0.8900824718323717
} | C15H16Cl2N4O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])ncn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8',... |
CCOC(=O)c1c2n(c3c(NCc4ccccc4)ncnc13)CCCC2 | {
"ESOL (logS)": -7.491148400000003,
"LogP": 3.5564000000000027,
"Molecular Weight": 350.4220000000002,
"QED": 0.7127230291494723
} | C20H22N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncnc2c([16*])c3n(c12)CCCC3', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c([16*])c3n(c12)CCCC3', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncnc2c([16*])c3n(c12)CCCC3', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)cc2)CC1 | {
"ESOL (logS)": -11.4094832,
"LogP": 2.628740000000003,
"Molecular Weight": 641.8349999999999,
"QED": 0.3144137716353571
} | C33H47N5O6S | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCC([15*])(S(=O)(=O)c2ccc([16*])cc2)CC1', '[6*]C(=O)NO', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCC([15*])(S(=O)(=O)c2ccc([16*])cc2)CC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[5*]N1CCC([15*])(S(=O)(=O)c2ccc([16*])cc2)CC1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1C', ['5', '16']], ['[6*]... |
CCN(CC)C(=O)Cn1c(N)nc2cc(F)c(F)cc21 | {
"ESOL (logS)": -5.3322358,
"LogP": 1.7651000000000003,
"Molecular Weight": 282.294,
"QED": 0.9290850694603392
} | C13H16F2N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[8*]', '[9*]n1c(N)nc2cc(F)c(F)cc21'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(N)nc2cc(F)c(F)cc21', ['8', '9']]] |
CCOc1c(Cl)cccc1NC(=O)c1scnc1C | {
"ESOL (logS)": -6.676259400000001,
"LogP": 3.7559200000000024,
"Molecular Weight": 296.77900000000005,
"QED": 0.9344600426821005
} | C13H13ClN2O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1scnc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1scnc1C', ['6', '14']]] |
CCS(=O)(=O)c1ccc(C(=O)Nc2ncc(C)s2)cc1 | {
"ESOL (logS)": -5.9018546,
"LogP": 2.497420000000001,
"Molecular Weight": 310.4,
"QED": 0.9410539950729281
} | C13H14N2O3S2 | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncc(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['6', '16']]] |
CCCCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(F)c(C#N)c4)c(C)c3C)CC2)cc1C(F)(F)F | {
"ESOL (logS)": -11.387864400000005,
"LogP": 5.468520000000006,
"Molecular Weight": 556.5640000000004,
"QED": 0.2149197727294404
} | C28H28F4N6O2 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])cn1', '[5*]N1CCN([5*])CC1', '[14*]c1nnc([14*])c(C)c1C', '[16*]c1ccc(F)c(C#N)c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([16*])c([16*])cn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1nnc([14*])c(C)c1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])cn1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])c([16*... |
CCNc1cc(C)nc(Nc2ccc(NC(=O)CC3CCCC3)cc2)n1 | {
"ESOL (logS)": -9.505422600000001,
"LogP": 4.479220000000002,
"Molecular Weight": 353.47000000000014,
"QED": 0.6838545552522997
} | C20H27N5O | ['[4*]CC', '[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[15... |
COc1ccc2cnoc(=O)c2c1OC | {
"ESOL (logS)": -3.033823,
"LogP": 1.2051999999999998,
"Molecular Weight": 207.18499999999997,
"QED": 0.7400823512195503
} | C10H9NO4 | ['[3*]OC', '[16*]c1ccc2cnoc(=O)c2c1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2cnoc(=O)c2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc2cnoc(=O)c2c1[16*]', ['3', '16']]] |
Nc1cc(N)c2cccnc2c1O | {
"ESOL (logS)": -1.1602081999999998,
"LogP": 1.1048,
"Molecular Weight": 175.19099999999997,
"QED": 0.3177872569571372
} | C9H9N3O | ['Nc1cc(N)c2cccnc2c1O'] | [] |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC1=O | {
"ESOL (logS)": -16.774126599999995,
"LogP": -1.5564000000000027,
"Molecular Weight": 1007.2029999999996,
"QED": 0.07416673192416019
} | C44H66N10O13S2 | ['[8*][C@@H](C)CC', '[13*][C@@H]1CSSCCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*]CC(N)=O', '[8*]CCC(=O)O', '[8*]CCC(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[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*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1CSSCCC(=O)N[C@@H]([13*])C(=O)N[... |
Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2cccc(C(=O)O)c2)sc2ccccc12 | {
"ESOL (logS)": -11.266511400000002,
"LogP": 6.461320000000004,
"Molecular Weight": 523.5290000000001,
"QED": 0.2944609501294214
} | C24H17F4NO4S2 | ['[14*]c1sc2ccccc2c1C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F', '[12*]S(=O)(=O)c1cccc([16*])c1', '[6*]C(=O)O'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1sc2ccccc2c1C', ['5', '14']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c... |
Cc1cccc(C)c1NC(=O)CC(C#N)CC(C)C | {
"ESOL (logS)": -7.349152600000002,
"LogP": 3.8179200000000026,
"Molecular Weight": 258.36499999999995,
"QED": 0.8725174491874176
} | C16H22N2O | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)CC(C#N)CC(C)C'] | [['[1*]C(=O)CC(C#N)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']]] |
CC(=O)OC[C@H]1O[C@@H](n2c(=O)[nH]c(=O)c3c2no[n+]3[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O | {
"ESOL (logS)": -3.781635000000003,
"LogP": -2.364899999999996,
"Molecular Weight": 428.3100000000002,
"QED": 0.3023523128510561
} | C15H16N4O11 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H]1[15*]', '[9*]n1c(=O)[nH]c(=O)c2c1no[n+]2[O-]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H]1[15*]', ['3', '15'... |
COCC(C)NCc1c(F)cccc1C(F)(F)F | {
"ESOL (logS)": -6.85702,
"LogP": 2.969000000000001,
"Molecular Weight": 265.25,
"QED": 0.8263610398060202
} | C12H15F4NO | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1[16*]', '[8*]C(F)(F)F'] | [['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(F)c1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc(F)c1[16*]', ['8', '16']]] |
O=C(OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)c1ccncc1 | {
"ESOL (logS)": -5.412912,
"LogP": 1.0096999999999998,
"Molecular Weight": 393.35500000000013,
"QED": 0.5624722742712017
} | C20H15N3O6 | ['[1*]C([6*])=O', '[3*]OC[8*]', '[10*]N1C(=O)CCC([15*])C1=O', '[10*]N1C(=O)c2ccccc2C1=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]OC[8*]', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[3*]OC[8*]', '[10*]N1C(=O)CCC([15*])C1=O', ['8', '10']], ['[10*]N1C(=O)c2ccccc2C1=O', '[10*]N1C(=O)CCC([15*])C1=O', ['10', '15']]] |
CC1CCC(C(N)=O)CN1c1ncnc2ccsc12 | {
"ESOL (logS)": -3.7598079999999996,
"LogP": 1.7814999999999994,
"Molecular Weight": 276.365,
"QED": 0.9072118906481909
} | C13H16N4OS | ['[5*]N1CC([15*])CCC1C', '[6*]C(N)=O', '[14*]c1ncnc2ccsc12'] | [['[5*]N1CC([15*])CCC1C', '[14*]c1ncnc2ccsc12', ['5', '14']], ['[6*]C(N)=O', '[5*]N1CC([15*])CCC1C', ['6', '15']]] |
Cc1ccc(CN2CCCN(Cc3cccc(NC(=O)c4cc5ccccc5s4)c3)CC2)cc1 | {
"ESOL (logS)": -10.748904400000004,
"LogP": 6.1699200000000065,
"Molecular Weight": 469.6540000000002,
"QED": 0.3667779339547379
} | C29H31N3OS | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N1CCCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c... |
CN(C)C(=O)Cn1c2c(ccc1=O)CC(NCc1cccnc1)CC2 | {
"ESOL (logS)": -5.871165400000001,
"LogP": 0.9785999999999999,
"Molecular Weight": 340.4270000000001,
"QED": 0.8810169566896395
} | C19H24N4O2 | ['[5*]N(C)C', '[1*]C(=O)C[8*]', '[9*]n1c2c(ccc1=O)CC([15*])CC2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c2c(ccc1=O)CC([15*])CC2', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c2c(ccc1=O)CC([15*])CC2', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
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