smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(NCc1noc(COc2ccccc2)n1)C1CCCCC1 | {
"ESOL (logS)": -7.631725600000001,
"LogP": 2.8451000000000004,
"Molecular Weight": 315.3730000000002,
"QED": 0.8866513041374557
} | C17H21N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NC(C)Cc1ccco1 | {
"ESOL (logS)": -8.2112198,
"LogP": 2.31074,
"Molecular Weight": 354.4280000000001,
"QED": 0.7430949719029625
} | C16H22N2O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', '[5*]N[5*]', '[4*]C(C)C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', ['6', '16']], ['[4*]C(C)C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1cc(CCNC(=O)C2COc3ccccc3O2)ccc1C | {
"ESOL (logS)": -6.816217600000001,
"LogP": 2.50232,
"Molecular Weight": 327.3800000000001,
"QED": 0.9166350186317114
} | C19H21NO4 | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1COc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1COc2ccccc2O1', ['6', '13']], ['[4*]CC[8*]', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
CC(C)(C)OC(=O)NCC1CCN(C(F)(F)F)CC1 | {
"ESOL (logS)": -4.534324200000001,
"LogP": 2.7429000000000014,
"Molecular Weight": 282.306,
"QED": 0.7918070645858473
} | C12H21F3N2O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCN(C(F)(F)F)CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCN(C(F)(F)F)CC1', ['8', '15']]] |
Cc1ccc(NCc2cc3cccc(C)c3[nH]c2=O)cc1 | {
"ESOL (logS)": -5.8887362,
"LogP": 3.7570400000000017,
"Molecular Weight": 278.355,
"QED": 0.7659391407671226
} | C18H18N2O | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc2cccc(C)c2[nH]c1=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc2cccc(C)c2[nH]c1=O', ['8', '16']]] |
COc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCC(C)(C)O)nc2cc1OCc1ccccc1 | {
"ESOL (logS)": -11.175597200000002,
"LogP": 4.457300000000004,
"Molecular Weight": 537.6610000000003,
"QED": 0.4304605268312857
} | C29H39N5O5 | ['[3*]OC', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[4*]CC(C)(C)O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['3', '16']]... |
CC(=O)N1CCCN(C(=O)NCCc2cnn(C)c2)CC1 | {
"ESOL (logS)": -3.6915322000000006,
"LogP": 0.2264000000000006,
"Molecular Weight": 293.3710000000001,
"QED": 0.8668382923648126
} | C14H23N5O2 | ['[1*]C(C)=O', '[5*]N1CCCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C(C)=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
O=C(CSC1=Nc2ccc(F)cc2S(=O)(=O)N1)Nc1ccccc1F | {
"ESOL (logS)": -5.623229199999999,
"LogP": 2.6161000000000003,
"Molecular Weight": 383.401,
"QED": 0.8529661525272002
} | C15H11F2N3O3S2 | ['[1*]C(=O)C[4*]', '[11*]SC1=Nc2ccc(F)cc2S(=O)(=O)N1', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]SC1=Nc2ccc(F)cc2S(=O)(=O)N1', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']]] |
O=C(Cn1nc2ccccn2c1=O)OCCOc1ccccc1 | {
"ESOL (logS)": -6.465006599999999,
"LogP": 1.1181999999999996,
"Molecular Weight": 313.31299999999993,
"QED": 0.5033992894725234
} | C16H15N3O4 | ['[1*]C(=O)C[8*]', '[9*]n1nc2ccccn2c1=O', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']]] |
CCC(CC)C(=O)Nc1ccc(Cl)c(NC(C)=O)c1 | {
"ESOL (logS)": -7.3432332,
"LogP": 3.6731000000000016,
"Molecular Weight": 282.771,
"QED": 0.8654867415978886
} | C14H19ClN2O2 | ['[1*]C(=O)C(CC)CC', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C(CC)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']]] |
O=C(NCCc1ccccn1)c1cncc(Br)c1 | {
"ESOL (logS)": -5.827518599999999,
"LogP": 2.2116,
"Molecular Weight": 306.163,
"QED": 0.9420440537043316
} | C13H12BrN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1', '[16*]c1cncc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cncc(Br)c1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
O=C(Cn1ccccc1=O)Nc1ccccc1N1CCCC1 | {
"ESOL (logS)": -5.628555600000001,
"LogP": 2.0872,
"Molecular Weight": 297.3580000000001,
"QED": 0.9398808280561796
} | C17H19N3O2 | ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', ['8', '9']]] |
CCCCCN(CCCCC)C(=O)Cc1coc(-c2ccc(C)cc2)n1 | {
"ESOL (logS)": -13.395319600000004,
"LogP": 5.401520000000006,
"Molecular Weight": 356.51000000000005,
"QED": 0.5063142340239583
} | C22H32N2O2 | ['[4*]CCCCC', '[5*]N([5*])[5*]', '[4*]CCCCC', '[1*]C(=O)C[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)C[C@]12CC[C@@H](C)CO2 | {
"ESOL (logS)": -8.252978999999998,
"LogP": 1.076600000000002,
"Molecular Weight": 754.9549999999996,
"QED": 0.17901722612879922
} | C40H66O13 | ['[15*][C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]5[C@H](C[C@@H]34)C[C@]3(CC[C@@H](C)CO3)[C@H]5C)[C@@]2(C)C[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]5[C@H](C[C@@H]34)C[C@]3(CC[C@@H](C)CO3)[C@H]5C)[C@@]2(C)C[C@H]1O', ['3', '15']], ['[3*]O... |
O=C(NC1CCCC1)c1ccc(Cn2cnc3ccccc3c2=O)o1 | {
"ESOL (logS)": -6.203175800000001,
"LogP": 2.7102000000000004,
"Molecular Weight": 337.37900000000013,
"QED": 0.7939471439341678
} | C19H19N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[14*]c1ccc([14*])o1', '[8*]C[8*]', '[9*]n1cnc2ccccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NCCOC)nc23)c1 | {
"ESOL (logS)": -9.228731400000001,
"LogP": 3.6594000000000015,
"Molecular Weight": 413.4370000000002,
"QED": 0.2392565559353355
} | C23H19N5O3 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[14*]c1ncc2c(n1)c([14*])nc1cc([16*])ccc12', '[6*]C(=O)O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)c([14*])nc1cc([16*])ccc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)c([14*])nc1cc([16*])ccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[6*]C(=O)O', '[14*]c1ncc2c(n1)c([14*])nc1c... |
CCc1noc(C)c1C(=O)Nc1cc(Cl)ccc1SC | {
"ESOL (logS)": -7.025999800000002,
"LogP": 4.173020000000003,
"Molecular Weight": 310.80600000000004,
"QED": 0.860977088728068
} | C14H15ClN2O2S | ['[8*]CC', '[14*]c1noc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[11*]SC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1noc(C)c1[16*]', ['8', '14']], ['[11*]SC', '[16*]c1ccc(Cl)cc1[16*]', ['11', '16']]] |
Cc1noc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)n1 | {
"ESOL (logS)": -6.080423600000001,
"LogP": 2.8333200000000014,
"Molecular Weight": 326.36,
"QED": 0.7912443026887277
} | C16H18N6O2 | ['[14*]c1nc(C)no1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', '[15*]C1CC1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)no1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc([14*])nc21', ['8', '9']], ['[9*]n1ncc2c([16*])cc([14*])nc21', '[15*]C1CC1', ['14', '15']]] |
CC(C)(C)CCCc1nc(-c2ccc(C#N)cn2)no1 | {
"ESOL (logS)": -6.270493600000002,
"LogP": 3.372080000000002,
"Molecular Weight": 270.336,
"QED": 0.8508933798524546
} | C15H18N4O | ['[8*]CCCC(C)(C)C', '[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1'] | [['[8*]CCCC(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1', ['14', '14']]] |
CC(C)COc1ccc(C(=O)N2CCOc3ccccc32)cn1 | {
"ESOL (logS)": -6.460715800000001,
"LogP": 3.1556000000000015,
"Molecular Weight": 312.36899999999997,
"QED": 0.8699955422714591
} | C18H20N2O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCOc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCOc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
CC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 | {
"ESOL (logS)": -5.8517266,
"LogP": 2.0315000000000003,
"Molecular Weight": 328.36800000000005,
"QED": 0.8614227555268203
} | C18H20N2O4 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CC(NC(=O)CCn1c(=O)oc2ccccc21)C(=O)N1CCOCC1 | {
"ESOL (logS)": -5.451003200000001,
"LogP": 0.3480999999999992,
"Molecular Weight": 347.3710000000002,
"QED": 0.8421784796831376
} | C17H21N3O5 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1c(=O)oc2ccccc21', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']]] |
COc1ccc(-c2c[nH]nc2-c2ccc(O)cc2O)cc1 | {
"ESOL (logS)": -5.3412588,
"LogP": 3.163500000000001,
"Molecular Weight": 282.299,
"QED": 0.6891711116515269
} | C16H14N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(O)cc1O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(O)cc1O', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[14*]c1n[nH]cc1[16*]', ['16', '16']]] |
C=C1C(=O)O[C@@H]2/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@@H]12 | {
"ESOL (logS)": -4.876735,
"LogP": 1.6047999999999996,
"Molecular Weight": 376.40500000000014,
"QED": 0.5899321710209556
} | C20H24O7 | ['[15*][C@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)C2=CC(=O)[C@](C)(O2)[C@@H]1O', '[3*]O[3*]', '[1*]C(=O)CC(C)C'] | [['[1*]C(=O)CC(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)C2=CC(=O)[C@](C)(O2)[C@@H]1O', ['3', '15']]] |
CN(C)C(=O)CN(C)C(=O)C1CC(=O)N(CCc2ccccc2)C1 | {
"ESOL (logS)": -6.5300252,
"LogP": 0.6242000000000005,
"Molecular Weight": 331.416,
"QED": 0.7678642735624106
} | C18H25N3O3 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CSc1ccc(/C(=N\O)c2cccc(NS(=O)(=O)N(C)C)c2)cc1 | {
"ESOL (logS)": -7.881618000000001,
"LogP": 2.8534000000000015,
"Molecular Weight": 365.48000000000013,
"QED": 0.35689091795511013
} | C16H19N3O3S2 | ['[11*]SC', '[16*]c1ccc(/C(=N\\O)c2cccc([16*])c2)cc1', '[5*]NS(=O)(=O)N(C)C'] | [['[5*]NS(=O)(=O)N(C)C', '[16*]c1ccc(/C(=N\\O)c2cccc([16*])c2)cc1', ['5', '16']], ['[11*]SC', '[16*]c1ccc(/C(=N\\O)c2cccc([16*])c2)cc1', ['11', '16']]] |
CC1(C)CCC[C@@H](C[NH+](CCO)C2CCCC2)[C@@H]1O | {
"ESOL (logS)": -5.5125513999999995,
"LogP": 0.9933999999999998,
"Molecular Weight": 270.43699999999995,
"QED": 0.6975793601518405
} | C16H32NO2+ | ['[15*][C@@H]1CCCC(C)(C)[C@H]1O', '[4*]C[8*]', '[5*][NH+]([5*])[5*]', '[4*]CCO', '[15*]C1CCCC1'] | [['[4*]C[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[5*][NH+]([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[15*][C@@H]1CCCC(C)(C)[C@H]1O', ['8', '15']]] |
O=C(Cc1ccccc1Cl)NCCN1CCOCC1 | {
"ESOL (logS)": -5.8676472,
"LogP": 1.3309,
"Molecular Weight": 282.771,
"QED": 0.8859105772251814
} | C14H19ClN2O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1ccccc1C#N | {
"ESOL (logS)": -10.943108800000005,
"LogP": 4.647680000000004,
"Molecular Weight": 427.59200000000027,
"QED": 0.5494844119019889
} | C28H33N3O | ['[4*]C(C)(C)C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[4*]C[C@H]([8*])O', '[5*]N1CCC[C@@H]1[13*]', '[4*]C[8*]', '[16*]c1ccccc1C#N'] | [['[4*]C(C)(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['4', '5']], ['[4*]C[C@H]([8*])O', '[5*]N1CCC[C@@H]1[13*]', ['8', '13']], ['[4*]C(C)(C)C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C)C(C)(C)C3)c(F)c2)n1 | {
"ESOL (logS)": -10.203124000000004,
"LogP": 4.296000000000004,
"Molecular Weight": 484.62000000000035,
"QED": 0.6282489876903078
} | C26H37FN6O2 | ['[8*]C(C)C', '[10*]N1C(=O)OC[C@@H]1[13*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N1CCN(C)C(C)(C)C1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN(C)C(C)(C)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*]C(C)C', '[10*]N1C(=O)OC[C@@H]1[13*]', ['8', '13']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '... |
C=C(Cl)CSC(=S)N(CC)CC | {
"ESOL (logS)": -6.007766800000001,
"LogP": 3.0988000000000016,
"Molecular Weight": 223.79399999999998,
"QED": 0.6748250408157072
} | C8H14ClNS2 | ['[4*]CC(=C)Cl', '[5*]N([5*])C(=S)S[11*]', '[4*]CC', '[4*]CC'] | [['[4*]CC', '[5*]N([5*])C(=S)S[11*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])C(=S)S[11*]', ['4', '5']], ['[4*]CC(=C)Cl', '[5*]N([5*])C(=S)S[11*]', ['4', '11']]] |
N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cc(Cl)ccc1Cl | {
"ESOL (logS)": -8.346255600000003,
"LogP": 4.531680000000003,
"Molecular Weight": 357.30600000000004,
"QED": 0.6221422241931909
} | C16H18Cl2N2OS | ['[4*]CC#N', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CCCC[C@H]1[15*]', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#N', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[15*][C@@H]1CCCC[C@H]1[15*]', ['6', '15']], ['[4*]C[8*]', '[15*][C@@H]1CCCC[C@H]1[15*]', ['8', '15']], ['[11*]S[11*]', '[16*]c1cc(Cl)ccc1Cl', ['11', '16']]] |
CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cn(C4CCCCC4)c(N)n3)nn2)cc1 | {
"ESOL (logS)": -17.146901600000007,
"LogP": 5.6802000000000055,
"Molecular Weight": 519.7380000000005,
"QED": 0.25145887806605444
} | C30H45N7O | ['[8*]CCCCC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cc([14*])nn1', '[8*]CCCCC[8*]', '[9*]n1cc([14*])nc1N', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CCCCC[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]CCCCC[8*]', '[9*]n1cc([14*])nc1N', ['8', '14']], ['[8*]CCCCC', '[16*... |
Nc1c(C(=O)O)c2nc3c(C(=O)O)cccc3oc-2cc1=O | {
"ESOL (logS)": -3.3883832000000003,
"LogP": 1.2714,
"Molecular Weight": 300.22600000000006,
"QED": 0.47375680104953466
} | C14H8N2O6 | ['[16*]c1c2nc3c([16*])cccc3oc-2cc(=O)c1N', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1c2nc3c([16*])cccc3oc-2cc(=O)c1N', ['6', '16']], ['[6*]C(=O)O', '[16*]c1c2nc3c([16*])cccc3oc-2cc(=O)c1N', ['6', '16']]] |
CC(C)Oc1ccc(C(=O)Cn2cccn2)cc1F | {
"ESOL (logS)": -6.598309800000001,
"LogP": 2.6923000000000012,
"Molecular Weight": 262.284,
"QED": 0.7780713065966288
} | C14H15FN2O2 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[6*]C(=O)C[8*]', '[9*]n1cccn1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cccn1', ['8', '9']]] |
COC1CCCC1OC(=O)c1cc2cc(C)ccc2nc1C | {
"ESOL (logS)": -5.904936200000002,
"LogP": 3.575940000000003,
"Molecular Weight": 299.37000000000006,
"QED": 0.8128635323346166
} | C18H21NO3 | ['[3*]OC', '[15*]C1CCCC1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc2cc(C)ccc2nc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*]C1CCCC1[15*]', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCCC1[15*]', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cc2cc(C)ccc2nc1C', ['6', '16']]] |
CCOC(=O)C1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O | {
"ESOL (logS)": -5.552253800000001,
"LogP": 2.798400000000001,
"Molecular Weight": 332.13900000000007,
"QED": 0.6285709908318017
} | C13H11Cl2NO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1C(=O)OC([13*])(C)C1=O', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1C(=O)OC([13*])(C)C1=O', ['6', '13']], ['[10*]N1C(=O)OC([13*])(C)C1=O', '[16*]c1cc(Cl)cc(Cl)c1', ['10', '16']]] |
COc1ccc(-n2c(C)nnc2N2CC[C@@H](Oc3ccc(F)cc3C)C2)cn1 | {
"ESOL (logS)": -7.398507600000002,
"LogP": 3.0845400000000014,
"Molecular Weight": 383.4270000000001,
"QED": 0.6746532226485727
} | C20H22FN5O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[9*]n1c([14*])nnc1C', '[5*]N1CC[C@@H]([15*])C1', '[3*]O[3*]', '[16*]c1ccc(F)cc1C'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1C', ['3', '16']], ['[5*]N1CC[C@@H]([15*])C1', '[9*]n1c([14*])nnc1C', ['5', '14']], ['[9*]n1c([14*])nnc1C', '[14*]c1ccc([16*])cn1', ['9', '16']]] |
CN(C)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1[N+](=O)[O-] | {
"ESOL (logS)": -8.590978400000001,
"LogP": 2.5256000000000007,
"Molecular Weight": 404.49200000000025,
"QED": 0.5635919087541307
} | C19H24N4O4S | ['[5*]N(C)C', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1cccs1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['6', '16']], ['[4*]CC([4*])[8*]', '[14*]c1cccs1', ['8',... |
Cc1cc(C(=O)NCC(=O)Nc2ccc(C(F)(F)F)cc2)n(C)n1 | {
"ESOL (logS)": -5.8468576,
"LogP": 2.11582,
"Molecular Weight": 340.30500000000006,
"QED": 0.8950618214922555
} | C15H15F3N4O2 | ['[14*]c1cc(C)nn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[1*]C([6*])=O', '[14*]c1cc(C)nn1C', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(=O)Nc1ccc(Cl)c(NC(=O)NC(CC)CCO)c1 | {
"ESOL (logS)": -8.4621644,
"LogP": 2.971000000000001,
"Molecular Weight": 327.81200000000007,
"QED": 0.6202647805744873
} | C15H22ClN3O3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(CC)CCO'] | [['[1*]C(=O)CC', '[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(CC)CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']]] |
CN(CC(CCCCCC(=O)O)c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -12.914562000000004,
"LogP": 4.174400000000003,
"Molecular Weight": 424.95000000000016,
"QED": 0.546600464983698
} | C20H25ClN2O4S | ['[5*]N([5*])C', '[4*]CC([8*])CCCCCC(=O)O', '[16*]c1cccnc1', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[4*]CC([8*])CCCCCC(=O)O', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[4*]CC([8*])CCCCCC(=O)O', '[16*]c1cccnc1', ['8', '16']]] |
CCCCN(C)c1nc(S(=O)(=O)c2ccccc2)c(Cl)s1 | {
"ESOL (logS)": -8.523639800000002,
"LogP": 3.8656000000000033,
"Molecular Weight": 344.889,
"QED": 0.7978677997297594
} | C14H17ClN2O2S2 | ['[4*]CCCC', '[5*]N([5*])C', '[14*]c1nc(S(=O)(=O)c2ccccc2)c(Cl)s1'] | [['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc(S(=O)(=O)c2ccccc2)c(Cl)s1', ['5', '14']]] |
CCNc1ccc(C)cc1C(=O)NCC(F)(F)F | {
"ESOL (logS)": -5.8625254,
"LogP": 2.7189200000000007,
"Molecular Weight": 260.25899999999996,
"QED": 0.8735583720723422
} | C12H15F3N2O | ['[4*]CC', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']]] |
CC(C)[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccccc1 | {
"ESOL (logS)": -5.9485434,
"LogP": 1.6632799999999996,
"Molecular Weight": 283.33500000000004,
"QED": 0.9041944760073763
} | C15H17N5O | ['[4*][C@@H]([8*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc(C#N)n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc(C#N)n1', ['8', '9']], ['[4*][C@@H]([8*])C(C)C', '[16*]c1ccccc1', ['8', '16']]] |
Cn1cc(C#N)cc1C(=O)NCc1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -6.4246538000000015,
"LogP": 2.15308,
"Molecular Weight": 310.35700000000014,
"QED": 0.9173800796350594
} | C17H18N4O2 | ['[14*]c1cc(C#N)cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C#N)cn1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
CCC(=O)NCCc1sc2nc(-c3ccc(OC)cc3)nn2c1C | {
"ESOL (logS)": -7.7449456,
"LogP": 2.8435200000000007,
"Molecular Weight": 344.44000000000005,
"QED": 0.7464796562809706
} | C17H20N4O2S | ['[1*]C(=O)CC', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2sc([14*])c(C)n2n1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nc2sc([14*])c(C)n2n1', ['8', '14']], ['[14*]c1nc2sc([14*])c(C)n2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Oc1ccc(-c2nc3cc(O)ccc3n3cccc23)cc1 | {
"ESOL (logS)": -4.143420000000001,
"LogP": 3.5657000000000014,
"Molecular Weight": 276.295,
"QED": 0.5585436693959894
} | C17H12N2O2 | ['[16*]c1ccc(O)cc1', '[14*]c1nc2cc(O)ccc2n2cccc12'] | [['[14*]c1nc2cc(O)ccc2n2cccc12', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CC(C)COc1ccc(C(=O)OC(C)C)cc1N | {
"ESOL (logS)": -6.5755652,
"LogP": 2.8688000000000002,
"Molecular Weight": 251.32599999999996,
"QED": 0.6453616596514155
} | C14H21NO3 | ['[4*]CC(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']]] |
NC(=O)CN(Cc1ccc(Br)cc1)C(=O)c1ccncc1 | {
"ESOL (logS)": -6.677074000000001,
"LogP": 1.9718,
"Molecular Weight": 348.20000000000005,
"QED": 0.8976388719928537
} | C15H14BrN3O2 | ['[4*]CC(N)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CCOC(=O)N1CCC(NC(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -4.792782200000001,
"LogP": 2.0373,
"Molecular Weight": 276.3360000000001,
"QED": 0.9187218645221746
} | C15H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCCC[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](OC(C)=O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OC(C)=O)[C@@H](C)CCCC[C@@H]1OC(=O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C | {
"ESOL (logS)": -23.913379400000004,
"LogP": 7.71050000000001,
"Molecular Weight": 709.9620000000003,
"QED": 0.054163591111369556
} | C39H67NO10 | ['[4*][C@H]([C@@H](C)[C@H]([4*])[C@@H](C)CC(=[7*])C)[C@@H](C)CCCC', '[3*]O[3*]', '[1*]C(N)=O', '[3*]O[3*]', '[1*]C(C)=O', '[4*][C@H]([C@@H](C)C=[7*])[C@@H](C)CCCC[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[13*][C@@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H]1C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[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@H]([C@@H](C)[C@H]([4*])[C@@H](C)CC(=[7*])C)[C@@H](C)CCCC', ['3', '4']], ['[3*]O[3*]', '[4*][C@H]([C@@H](C)[C@H]([4*])[C@@H](C)CC(=[7*... |
CC(=O)N1CCC(c2nc(CNC(=O)C3CCC3)cs2)CC1 | {
"ESOL (logS)": -5.9027042,
"LogP": 2.2852999999999994,
"Molecular Weight": 321.446,
"QED": 0.9252690989876283
} | C16H23N3O2S | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CC(C)CC1COCCN1Cc1cccc2cn[nH]c12 | {
"ESOL (logS)": -6.001130000000001,
"LogP": 2.809800000000001,
"Molecular Weight": 273.38,
"QED": 0.931006763915951
} | C16H23N3O | ['[8*]CC(C)C', '[5*]N1CCOCC1[13*]', '[4*]C[8*]', '[16*]c1cccc2cn[nH]c12'] | [['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[8*]CC(C)C', '[5*]N1CCOCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc2cn[nH]c12', ['8', '16']]] |
NC(=O)C1CCN(c2nc(CSc3ccccc3)nc3sc4c(c23)CCCC4)CC1 | {
"ESOL (logS)": -8.672839400000004,
"LogP": 4.564100000000003,
"Molecular Weight": 438.6220000000004,
"QED": 0.5911993641176988
} | C23H26N4OS2 | ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc([14*])c2c3c(sc2n1)CCCC3', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc([14*])c2c3c(sc2n1)CCCC3', ['5', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nc([14*])c2c3c(sc2n1)CCCC3', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
Cc1ccc(C(=O)Nc2ccncc2)cc1S(=O)(=O)N1CCCCC1 | {
"ESOL (logS)": -6.473255800000003,
"LogP": 2.8169200000000014,
"Molecular Weight": 359.4510000000003,
"QED": 0.9102768147618227
} | C18H21N3O3S | ['[12*]S(=O)(=O)c1cc([16*])ccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['6', '16']]] |
COCC(C)(C)NC(=O)CC1CN(Cc2ccccc2)CCO1 | {
"ESOL (logS)": -7.8224656,
"LogP": 1.8186999999999993,
"Molecular Weight": 320.4330000000001,
"QED": 0.8324902196868705
} | C18H28N2O3 | ['[3*]OC', '[4*]CC([4*])(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])(C)C', ['3', '4']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(Cl)cc1S(=O)(=O)NCc1nc2cccnc2n1C | {
"ESOL (logS)": -6.680890000000001,
"LogP": 2.1088,
"Molecular Weight": 366.8300000000001,
"QED": 0.7469610419176367
} | C15H15ClN4O3S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2cccnc2n1C'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['5', '12']], ['[4*]C[8*]', '[14*]c1nc2cccnc2n1C', ['8', '14']]] |
CCn1cc(NC(=O)c2c[nH]c3cc(F)ccc23)ccc1=O | {
"ESOL (logS)": -5.312458000000001,
"LogP": 2.740900000000001,
"Molecular Weight": 299.30500000000006,
"QED": 0.7806206504233264
} | C16H14FN3O2 | ['[8*]CC', '[9*]n1cc([16*])ccc1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2cc(F)ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])ccc1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cc(F)ccc12', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])ccc1=O', ['8', '9']]] |
O=C(NC1CC1)N1CCOC(c2ccccc2Br)C1 | {
"ESOL (logS)": -4.8357492,
"LogP": 2.694400000000001,
"Molecular Weight": 325.2060000000001,
"QED": 0.9083181424927899
} | C14H17BrN2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N1CCOC([13*])C1', '[16*]c1ccccc1Br'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccccc1Br', ['13', '16']]] |
CCCn1nnnc1CNc1ccc(Br)c(C)c1 | {
"ESOL (logS)": -6.809889400000001,
"LogP": 2.766120000000001,
"Molecular Weight": 310.19900000000007,
"QED": 0.9224340733126847
} | C12H16BrN5 | ['[8*]CCC', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(Br)c(C)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)c(C)c1', ['5', '16']], ['[8*]CCC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']]] |
CN(C(=O)Cn1c(=O)cnc2ccccc21)C1Cc2ccccc2C1 | {
"ESOL (logS)": -5.1370732,
"LogP": 2.0222999999999995,
"Molecular Weight": 333.3910000000001,
"QED": 0.7367936908611296
} | C20H19N3O2 | ['[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1c(=O)cnc2ccccc21', '[15*]C1Cc2ccccc2C1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1Cc2ccccc2C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)cnc2ccccc21', ['8', '9']]] |
CC(C)c1cccc(C(C)C)c1NC(=O)Cn1cncn1 | {
"ESOL (logS)": -6.9786178,
"LogP": 3.1636000000000006,
"Molecular Weight": 286.37899999999996,
"QED": 0.9180775245493907
} | C16H22N4O | ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', '16']]] |
CSc1ccccc1C(=O)NCC#Cc1ccc(N(C)C)cc1 | {
"ESOL (logS)": -6.598863800000002,
"LogP": 3.256000000000002,
"Molecular Weight": 324.449,
"QED": 0.6919849842271055
} | C19H20N2OS | ['[11*]SC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC#Cc1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[4*]CC#Cc1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CCc1nnc(NCc2cn3c(n2)SCC3)o1 | {
"ESOL (logS)": -4.804322,
"LogP": 1.5462999999999998,
"Molecular Weight": 251.31499999999997,
"QED": 0.8887174300967344
} | C10H13N5OS | ['[8*]CC', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cn2c(n1)SCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cn2c(n1)SCC2', ['8', '14']]] |
Cc1cc(C)c(NC(=O)Cn2nc3ccc(Sc4cccc(F)c4)nn3c2=O)c(C)c1 | {
"ESOL (logS)": -8.084013800000003,
"LogP": 3.745260000000002,
"Molecular Weight": 437.50000000000017,
"QED": 0.5143974942859715
} | C22H20FN5O2S | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2ccc([14*])nn2c1=O', '[11*]S[11*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2ccc([14*])nn2c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1nc2ccc([14*])nn2c1=O', ['11', '14']], ['[11*]S[11*]', '[16*]c1cccc(F)c1', ['11', '16']]] |
COc1ccc(CC(=S)N2CCOCC2)cc1OC | {
"ESOL (logS)": -5.481254399999999,
"LogP": 1.9059000000000001,
"Molecular Weight": 281.37699999999995,
"QED": 0.7868961982679574
} | C14H19NO3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC(=S)N1CCOCC1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC(=S)N1CCOCC1', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cc1ccc(CNc2nccn(C3CC3)c2=O)cc1 | {
"ESOL (logS)": -5.6271838,
"LogP": 2.4987200000000005,
"Molecular Weight": 255.32100000000003,
"QED": 0.912712056019612
} | C15H17N3O | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1ccnc([14*])c1=O', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccnc([14*])c1=O', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[9*]n1ccnc([14*])c1=O', '[15*]C1CC1', ['9', '15']]] |
O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 | {
"ESOL (logS)": -10.376628400000003,
"LogP": 4.747200000000002,
"Molecular Weight": 477.40200000000027,
"QED": 0.3870330531072477
} | C19H14Cl2N6OS2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1Cl', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]... |
CC(C)c1cc(C(=O)NCCCO)c2cnn(C(C)C)c2n1 | {
"ESOL (logS)": -7.121356799999999,
"LogP": 2.2478,
"Molecular Weight": 304.394,
"QED": 0.8021602675785582
} | C16H24N4O2 | ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc([14*])nc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc([14*])nc21', ['8', '9']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc([14*])nc21', ['8', '14']]] |
O=C1c2c(O)cc(O)cc2O[C@]12c1c(cc(O)c3c1O[C@H](c1ccc(O)cc1)CC3)O[C@H]2c1ccc(O)cc1 | {
"ESOL (logS)": -6.737957400000003,
"LogP": 4.885200000000003,
"Molecular Weight": 526.4970000000003,
"QED": 0.24649342805642904
} | C30H22O9 | ['[13*][C@@H]1CCc2c(O)cc3c(c2O1)[C@]1(Oc2cc(O)cc(O)c2C1=O)[C@H]([13*])O3', '[16*]c1ccc(O)cc1', '[16*]c1ccc(O)cc1'] | [['[13*][C@@H]1CCc2c(O)cc3c(c2O1)[C@]1(Oc2cc(O)cc(O)c2C1=O)[C@H]([13*])O3', '[16*]c1ccc(O)cc1', ['13', '16']], ['[13*][C@@H]1CCc2c(O)cc3c(c2O1)[C@]1(Oc2cc(O)cc(O)c2C1=O)[C@H]([13*])O3', '[16*]c1ccc(O)cc1', ['13', '16']]] |
COC(=O)[C@H](C)Sc1ccccc1C(=O)Nc1nc2c(C)cccc2s1 | {
"ESOL (logS)": -8.315978200000004,
"LogP": 4.510620000000003,
"Molecular Weight": 386.4980000000001,
"QED": 0.5160503042416518
} | C19H18N2O3S2 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(C)cccc2s1'] | [['[1*]C(=O)[C@@H]([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2c(C)cccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CC(=O)Nc1ccccc1OCC(=O)Nc1ccccc1C | {
"ESOL (logS)": -6.931400000000001,
"LogP": 2.9709200000000013,
"Molecular Weight": 298.342,
"QED": 0.8914401377694019
} | C17H18N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
O=C(Nc1ccccn1)c1ccc(OCc2cn3ccccc3n2)cc1 | {
"ESOL (logS)": -7.522296800000001,
"LogP": 3.5606000000000018,
"Molecular Weight": 344.374,
"QED": 0.6009524552067096
} | C20H16N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccccn1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cn2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cn2ccccc2n1', ['8', '14']]] |
CC(C)NC(=O)C(NC(=O)c1cccc2nscc12)C(C)C | {
"ESOL (logS)": -6.746905000000001,
"LogP": 2.5753000000000004,
"Molecular Weight": 319.43000000000006,
"QED": 0.8895756716883587
} | C16H21N3O2S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2nscc12'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2nscc12', ['6', '16']]] |
C[C@H](C(=O)NN)[C@H](C)[NH+](C)C[C@@H]1CCCOC1 | {
"ESOL (logS)": -3.9926118000000015,
"LogP": -1.0577999999999967,
"Molecular Weight": 244.35899999999992,
"QED": 0.3280440749110951
} | C12H26N3O2+ | ['[4*][C@@H](C)[C@H](C)C(=O)NN', '[5*][NH+]([5*])C', '[4*]C[8*]', '[15*][C@@H]1CCCOC1'] | [['[4*][C@@H](C)[C@H](C)C(=O)NN', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[15*][C@@H]1CCCOC1', ['8', '15']]] |
Cc1ccccc1C1CC1C(=O)N1CCN(C2CC2)C(=O)C1 | {
"ESOL (logS)": -4.9949768,
"LogP": 1.93172,
"Molecular Weight": 298.3860000000001,
"QED": 0.8553490947107446
} | C18H22N2O2 | ['[16*]c1ccccc1C', '[15*]C1CC1[15*]', '[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[5*]N1CCN([10*])C(=O)C1', '[15*]C1CC1', ['10', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1C', ['15', '16']]] |
Cc1cnn(-c2ccc(C(=O)OCc3nc4ccccc4[nH]3)cc2)c1 | {
"ESOL (logS)": -6.615483200000001,
"LogP": 3.4140200000000016,
"Molecular Weight": 332.363,
"QED": 0.5812868082662722
} | C19H16N4O2 | ['[9*]n1cc(C)cn1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[9*]n1cc(C)cn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(CCNCCSSCCNCCC(=O)c1ccc(I)s1)c1ccc(I)s1 | {
"ESOL (logS)": -17.916740400000002,
"LogP": 5.425200000000004,
"Molecular Weight": 680.4620000000001,
"QED": 0.11349421750098865
} | C18H22I2N2O2S4 | ['[4*]CCC([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]SS[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CCC([6*])=O', '[14*]c1ccc(I)s1', '[14*]c1ccc(I)s1'] | [['[4*]CCC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]SS[11*]', ['4', '11']], ['[4*]CC[4*]', '[11*]SS[11*]', ['4', '11']], ['[4*]CCC([6*])=O', '[14*]c1ccc(I)s1', ['6', '14']], ['... |
C=CCNC(=O)c1csc2c1CCN(C(=O)OC(C)(C)C)C2 | {
"ESOL (logS)": -5.592039000000001,
"LogP": 2.9571000000000014,
"Molecular Weight": 322.43000000000006,
"QED": 0.8705081619433673
} | C16H22N2O3S | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCc2c([16*])csc2C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2c([16*])csc2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2c([16*])csc2C1', ['6', '16']]] |
COc1cccc2c(/C=C3\Sc4ccccc4N3C)cc[n+](C)c12 | {
"ESOL (logS)": -5.856244400000001,
"LogP": 4.213400000000004,
"Molecular Weight": 335.45200000000006,
"QED": 0.6527476751966695
} | C20H19N2OS+ | ['[3*]OC', '[16*]c1cccc2c(/C=C3\\Sc4ccccc4N3C)cc[n+](C)c12'] | [['[3*]OC', '[16*]c1cccc2c(/C=C3\\Sc4ccccc4N3C)cc[n+](C)c12', ['3', '16']]] |
CSc1ncccc1C(=O)N1CCCCC1c1cccc(F)c1 | {
"ESOL (logS)": -6.625953600000001,
"LogP": 4.310000000000003,
"Molecular Weight": 330.42799999999994,
"QED": 0.7863569831811595
} | C18H19FN2OS | ['[11*]SC', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[11*]SC', '[14*]c1ncccc1[16*]', ['11', '14']], ['[5*]N1CCCCC1[13*]', '[16*]c1cccc(F)c1', ['13', '16']]] |
Cc1cccc(C)c1N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O | {
"ESOL (logS)": -10.782514600000004,
"LogP": 5.153840000000005,
"Molecular Weight": 458.96700000000016,
"QED": 0.5305925413016331
} | C23H23ClN2O4S | ['[16*]c1c(C)cccc1C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[5*]N[5*]', '[... |
COc1cc(S(=O)(=O)N2CCN(C)CC2)c(OC)cc1Cl | {
"ESOL (logS)": -5.3606940000000005,
"LogP": 1.2933,
"Molecular Weight": 334.82500000000005,
"QED": 0.8302117646278251
} | C13H19ClN2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1[16*]', '[5*]N1CCN(C)CC1', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1[16*]', ['5', '12']]] |
O=C1COC2(CN1C1CCN(Cc3ccc(O)c(Cl)c3)C1)c1ccccc1-c1ccccc12 | {
"ESOL (logS)": -7.361785200000003,
"LogP": 4.402900000000003,
"Molecular Weight": 460.9610000000002,
"QED": 0.6289836568973585
} | C27H25ClN2O3 | ['[10*]N1CC2(OCC1=O)c1ccccc1-c1ccccc12', '[5*]N1CCC([15*])C1', '[4*]C[8*]', '[16*]c1ccc(O)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(O)c(Cl)c1', ['8', '16']], ['[10*]N1CC2(OCC1=O)c1ccccc1-c1ccccc12', '[5*]N1CCC([15*])C1', ['10', '15']]] |
Cn1ncc2c(=O)n(CCC(=O)NCc3ccccc3F)cnc21 | {
"ESOL (logS)": -5.734505,
"LogP": 0.9755999999999998,
"Molecular Weight": 329.33500000000004,
"QED": 0.7562797350710142
} | C16H16FN5O2 | ['[9*]n1cnc2c(cnn2C)c1=O', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2c(cnn2C)c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c(C2CCNC2)n1 | {
"ESOL (logS)": -5.1414138000000005,
"LogP": 1.3854000000000002,
"Molecular Weight": 311.389,
"QED": 0.8910870085557383
} | C17H21N5O | ['[5*]N(C)C', '[14*]c1ncc([16*])c([14*])n1', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O', '[15*]C1CCNC1'] | [['[5*]N(C)C', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1ncc([16*])c([14*])n1', '[15*]C1CCNC1', ['14', '15']], ['[14*]c1ncc([16*])c([14*])n1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
COc1cc([C@H]2O[C@@H](O)[C@H]3[C@@H](c4ccc(O)c(OC)c4)O[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]23)ccc1O | {
"ESOL (logS)": -6.9059358,
"LogP": -0.34880000000000105,
"Molecular Weight": 552.5290000000002,
"QED": 0.23558324335141548
} | C26H32O13 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[13*][C@@H]1O[C@H]([13*])[C@H]2[C@@H]1[C@@H]([13*])O[C@H]2O', '[16*]c1ccc(O)c([16*])c1', '[3*]OC', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H]2[C@@H]1[C@@H]([13*])O[C@H]2O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H]... |
COc1cccc(CSCC(=O)N(C)c2ccccc2)c1 | {
"ESOL (logS)": -8.213330200000001,
"LogP": 3.591400000000003,
"Molecular Weight": 301.411,
"QED": 0.816355627438578
} | C17H19NO2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCOC(=O)C1=C(O)C(=O)N(Cc2ccccn2)C1 | {
"ESOL (logS)": -4.533413,
"LogP": 0.7990000000000002,
"Molecular Weight": 262.26500000000004,
"QED": 0.8117273706577944
} | C13H14N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(O)C(=O)N([10*])C1', '[8*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C1=C(O)C(=O)N([10*])C1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[8*]C[8*]', '[1*]C(=O)C1=C(O)C(=O)N([10*])C1', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cc1cc(S(=O)(=O)NCc2cccnc2)cc2c1NC(=O)C2(C)C | {
"ESOL (logS)": -5.867507400000001,
"LogP": 2.09822,
"Molecular Weight": 345.42400000000015,
"QED": 0.8880891947100268
} | C17H19N3O3S | ['[12*]S(=O)(=O)c1cc(C)c2c(c1)C(C)(C)C(=O)N2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c2c(c1)C(C)(C)C(=O)N2', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(=O)c1sc(N2CCCC(C)C2C)nc1C | {
"ESOL (logS)": -4.6864942,
"LogP": 3.278920000000002,
"Molecular Weight": 252.38299999999998,
"QED": 0.7573229810387866
} | C13H20N2OS | ['[6*]C(C)=O', '[14*]c1nc(C)c([14*])s1', '[5*]N1CCCC(C)C1C'] | [['[5*]N1CCCC(C)C1C', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[6*]C(C)=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']]] |
COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccccc2C)s1 | {
"ESOL (logS)": -10.091167400000003,
"LogP": 5.093620000000003,
"Molecular Weight": 385.51400000000007,
"QED": 0.45117422156441095
} | C19H19N3O2S2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[1... |
CC(C#N)CN(C)C(=O)C(C)NC(=O)C1CCCCC1 | {
"ESOL (logS)": -6.0725532,
"LogP": 1.6894799999999992,
"Molecular Weight": 279.38400000000007,
"QED": 0.8319570269083244
} | C15H25N3O2 | ['[4*]CC(C)C#N', '[5*]N([5*])C', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
O=C(Cc1ccc[nH]1)NC1CCN(C(=O)NC2CCCCC2)CC1 | {
"ESOL (logS)": -5.9046406000000005,
"LogP": 2.1800999999999995,
"Molecular Weight": 332.4480000000002,
"QED": 0.7901802925212276
} | C18H28N4O2 | ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']]] |
O=C1COc2ccc(Br)cc2C2CC(c3ccco3)=NN12 | {
"ESOL (logS)": -4.429127600000001,
"LogP": 3.1122000000000014,
"Molecular Weight": 347.168,
"QED": 0.796581374082609
} | C15H11BrN2O3 | ['O=C1COc2ccc(Br)cc2C2CC(c3ccco3)=NN12'] | [] |
Cc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1 | {
"ESOL (logS)": -7.348983400000002,
"LogP": 3.367820000000002,
"Molecular Weight": 325.3640000000001,
"QED": 0.8561581949606984
} | C19H19NO4 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
CCc1cc(Nc2cc(=O)n(CCCCCOC(C)=O)c(=O)[nH]2)ccc1C | {
"ESOL (logS)": -10.1045932,
"LogP": 2.8844200000000004,
"Molecular Weight": 373.45300000000003,
"QED": 0.5206975572762415
} | C20H27N3O4 | ['[8*]CC', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[9*]n1c(=O)cc([14*])[nH]c1=O', '[4*]CCCCC[8*]', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCC[8*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1c(=O)cc([14*])[nH]c1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[4*]CCCCC[8*]', '[9*]n1c(=O)cc([14*])[nH]c1=O', ['8', '9']], ['[8*]CC', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
COc1cccc(C(=O)NCCNC(=O)CC2CCCC2)c1F | {
"ESOL (logS)": -8.112934,
"LogP": 2.2605999999999993,
"Molecular Weight": 322.38000000000005,
"QED": 0.7567926654330803
} | C17H23FN2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', ... |
CC1CCCN(S(=O)(=O)NC(C)C(=O)NC(C)(C)C)C1 | {
"ESOL (logS)": -4.902969800000001,
"LogP": 0.855900000000001,
"Molecular Weight": 305.44400000000013,
"QED": 0.8082397980977355
} | C13H27N3O3S | ['[5*]NS(=O)(=O)N1CCCC(C)C1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]NS(=O)(=O)N1CCCC(C)C1', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
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