smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)Nc1ccc(NC(C)=O)s1 | {
"ESOL (logS)": -3.2680183999999994,
"LogP": 1.6648999999999998,
"Molecular Weight": 198.24699999999999,
"QED": 0.7589352922650816
} | C8H10N2O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1ccc([14*])s1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([14*])s1', ['5', '14']]] |
CN(Cc1cccs1)C1CCC[C@@H]2CN(C(N)=O)C[C@H]12.O=C(O)C(F)(F)F | {
"ESOL (logS)": -6.075451600000001,
"LogP": 2.992400000000001,
"Molecular Weight": 407.458,
"QED": 0.8065378623096859
} | C17H24F3N3O3S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cccs1', '[5*]N1C[C@H]2CCCC([15*])[C@H]2C1', '[1*]C(N)=O', 'O=C(O)C(F)(F)F'] | [['[1*]C(N)=O', '[5*]N1C[C@H]2CCCC([15*])[C@H]2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[5*]N1C[C@H]2CCCC([15*])[C@H]2C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COC(=O)C1=C(C)C(C(=O)N2CCCC2)=NC1C | {
"ESOL (logS)": -3.2009295999999994,
"LogP": 0.9413999999999998,
"Molecular Weight": 250.29799999999994,
"QED": 0.6852817151603416
} | C13H18N2O3 | ['[3*]OC', '[1*]C(=O)C1=NC(C)C(C([1*])=O)=C1C', '[5*]N1CCCC1'] | [['[1*]C(=O)C1=NC(C)C(C([1*])=O)=C1C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=NC(C)C(C([1*])=O)=C1C', '[5*]N1CCCC1', ['1', '5']]] |
COc1nccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc(F)cc2)n1 | {
"ESOL (logS)": -8.442978400000001,
"LogP": 3.371100000000001,
"Molecular Weight": 403.41700000000003,
"QED": 0.5133064957502841
} | C22H18FN5O2 | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[14*]c1nc([14*])c([14*])[nH]1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[14*]c1nc([14*])c([14*])[nH]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1ccnc([14*])n1', '[14*]c1nc([14*])c([14*])[nH]1', ['14', '14']], ['[14*]c1nc([14*])c([14*])[nH]1... |
COc1ccc2c(c1)CCC[C@@H]2CC(=O)N(C)Cc1cccnc1 | {
"ESOL (logS)": -7.595472800000001,
"LogP": 3.5588000000000024,
"Molecular Weight": 324.424,
"QED": 0.8443731340591513
} | C20H24N2O2 | ['[3*]OC', '[1*]C(=O)C[C@H]1CCCc2cc([16*])ccc21', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[C@H]1CCCc2cc([16*])ccc21', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[C@H]1CCCc2cc([16*])ccc21', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Nc1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1 | {
"ESOL (logS)": -9.414319200000005,
"LogP": 4.836600000000004,
"Molecular Weight": 400.5260000000003,
"QED": 0.4708125710671035
} | C25H28N4O | ['[9*]n1nc([14*])c2cc(N)ccc21', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1', '[4*]CC[8*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1nc([14*])c2cc(N)ccc21', ['3', '14']], ['[4*]CC[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1nc([14*])c2cc(N)ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCN)NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(N)=O | {
"ESOL (logS)": -32.94310559999998,
"LogP": -1.0084000000000195,
"Molecular Weight": 1225.5479999999995,
"QED": 0.03270350596839347
} | C63H96N14O11 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCN', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H](... | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]... |
CC(=O)c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)cc1 | {
"ESOL (logS)": -7.620697000000002,
"LogP": 3.8319600000000023,
"Molecular Weight": 311.38100000000003,
"QED": 0.8537712244376309
} | C19H21NO3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
NCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1ccc(O)cc1-2 | {
"ESOL (logS)": -5.841704,
"LogP": 2.1755000000000004,
"Molecular Weight": 365.3450000000001,
"QED": 0.42119535532290137
} | C19H15N3O5 | ['[8*]CCCN', '[9*]n1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1ccc(O)cc1-2'] | [['[8*]CCCN', '[9*]n1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1ccc(O)cc1-2', ['8', '9']]] |
COc1ccc2c(c1)C1=NC(=S)N(CCC(=O)NCc3ccccc3Cl)C(=O)C1=N2 | {
"ESOL (logS)": -8.5438164,
"LogP": 3.0574000000000012,
"Molecular Weight": 440.9120000000001,
"QED": 0.6995996533542703
} | C21H17ClN4O3S | ['[3*]OC', '[10*]N1C(=O)C2=Nc3ccc([16*])cc3C2=NC1=S', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[10*]N1C(=O)C2=Nc3ccc([16*])cc3C2=NC1=S', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[10*]N1C(=O)C2=Nc3ccc([16*])cc3C2=NC1=S', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1oc2nc(N(C)C)n3nnnc3c2c1C | {
"ESOL (logS)": -2.1553856,
"LogP": 0.9483399999999998,
"Molecular Weight": 232.24699999999999,
"QED": 0.6216024590540914
} | C10H12N6O | ['[14*]c1nc2oc(C)c(C)c2c2nnnn12', '[5*]N(C)C'] | [['[5*]N(C)C', '[14*]c1nc2oc(C)c(C)c2c2nnnn12', ['5', '14']]] |
CCC(CC)C(=O)N1CCNCC1c1ccccc1 | {
"ESOL (logS)": -5.851653200000001,
"LogP": 2.595700000000001,
"Molecular Weight": 260.38100000000003,
"QED": 0.9022162444657466
} | C16H24N2O | ['[1*]C(=O)C(CC)CC', '[5*]N1CCNCC1[13*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(CC)CC', '[5*]N1CCNCC1[13*]', ['1', '5']], ['[5*]N1CCNCC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
COc1ccc([C@@H]2c3c(OC)cc(OC)cc3C(=O)[C@H]2c2cc(OC)cc(OC)c2)cc1 | {
"ESOL (logS)": -10.368033600000004,
"LogP": 4.841600000000004,
"Molecular Weight": 434.48800000000017,
"QED": 0.5302153502182525
} | C26H26O6 | ['[3*]OC', '[15*][C@@H]1C(=O)c2cc([16*])cc([16*])c2[C@H]1c1ccc([16*])cc1', '[3*]OC', '[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[15*][C@@H]1C(=O)c2cc([16*])cc([16*])c2[C@H]1c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[15*][C@@H]1C(=O)c2cc([16*])cc([16*])c2[C@H]1c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[15*][C@@H]1C(=O)c2cc([16*])cc([16*])c2[C@H]1c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16'... |
O=C(NCc1ccc(C(F)(F)F)cc1)C1CC(c2ccccc2C(F)(F)F)=NO1 | {
"ESOL (logS)": -7.973358200000002,
"LogP": 4.5336000000000025,
"Molecular Weight": 416.321,
"QED": 0.7448765122104329
} | C19H14F6N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[13*]C1CC(c2ccccc2[16*])=NO1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CC(c2ccccc2[16*])=NO1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[13*]C1CC(c2ccccc2[16*])=NO1', ['8', '16']]] |
Cc1cccc(Nc2nc(-c3ccncc3)co2)c1 | {
"ESOL (logS)": -5.674822400000001,
"LogP": 3.7886200000000017,
"Molecular Weight": 251.28900000000004,
"QED": 0.7690541670031511
} | C15H13N3O | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[14*]c1coc([14*])n1', '[16*]c1ccncc1'] | [['[5*]N[5*]', '[14*]c1coc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[14*]c1coc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
O=C(Nc1cccnc1)c1noc2c1COc1ccccc1-2 | {
"ESOL (logS)": -4.557567400000001,
"LogP": 2.8813000000000013,
"Molecular Weight": 293.282,
"QED": 0.78575548175771
} | C16H11N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[14*]c1noc2c1COc1ccccc1-2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc2c1COc1ccccc1-2', ['6', '14']]] |
COC(=O)[C@@H](c1cccc(Cl)c1)C1CCCCN1 | {
"ESOL (logS)": -5.181468199999999,
"LogP": 2.7387000000000006,
"Molecular Weight": 267.7559999999999,
"QED": 0.8561354045719801
} | C14H18ClNO2 | ['[3*]OC', '[1*]C(=O)C([8*])[8*]', '[16*]c1cccc(Cl)c1', '[13*]C1CCCCN1'] | [['[1*]C(=O)C([8*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([8*])[8*]', '[13*]C1CCCCN1', ['8', '13']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1C | {
"ESOL (logS)": -5.578878600000001,
"LogP": 2.423800000000001,
"Molecular Weight": 406.4330000000002,
"QED": 0.7610571903935786
} | C20H24F2N4O3 | ['[5*]N1C[C@@H](C)N(C)[C@@H](C)C1', '[9*]n1cc([16*])c(=O)c2c(N)c(F)c([16*])c(F)c21', '[6*]C(=O)O', '[15*]C1CC1'] | [['[5*]N1C[C@@H](C)N(C)[C@@H](C)C1', '[9*]n1cc([16*])c(=O)c2c(N)c(F)c([16*])c(F)c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2c(N)c(F)c([16*])c(F)c21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2c(N)c(F)c([16*])c(F)c21', '[15*]C1CC1', ['9', '15']]] |
CN(Cc1nc2ccccc2s1)C(=O)c1cccc(N(C)C)c1 | {
"ESOL (logS)": -6.843444400000001,
"LogP": 3.6345000000000027,
"Molecular Weight": 325.43700000000007,
"QED": 0.7347285446008497
} | C18H19N3OS | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccccc2s1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
O=c1cc(-c2ccc3c(c2)OCO3)oc2c1ccc1occc12 | {
"ESOL (logS)": -4.627879600000001,
"LogP": 3.9349000000000016,
"Molecular Weight": 306.27299999999997,
"QED": 0.5328868867878291
} | C18H10O5 | ['[14*]c1cc(=O)c2ccc3occc3c2o1', '[16*]c1ccc2c(c1)OCO2'] | [['[14*]c1cc(=O)c2ccc3occc3c2o1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
Cn1c(S)nnc1C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -3.4162826000000006,
"LogP": 2.571600000000001,
"Molecular Weight": 249.38299999999995,
"QED": 0.7754959064135188
} | C13H19N3S | ['[14*]c1nnc(S)n1C', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[14*]c1nnc(S)n1C', '[15*]C12CC3CC(CC(C3)C1)C2', ['14', '15']]] |
CC(=O)c1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1 | {
"ESOL (logS)": -6.125334000000001,
"LogP": 3.5409200000000016,
"Molecular Weight": 370.4120000000001,
"QED": 0.5570963521672249
} | C22H18N4O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccc(C)c([16*])c1=O', '[16*]c1ccc2nc(N)ncc2c1'] | [['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccc(C)c([16*])c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1ccc(C)c([16*])c1=O', '[16*]c1ccc2nc(N)ncc2c1', ['16', '16']]] |
CCCC(C)NC(=O)Nc1ccc(NC(=O)CC)cc1 | {
"ESOL (logS)": -7.7771576,
"LogP": 3.345200000000001,
"Molecular Weight": 277.368,
"QED": 0.7459624009565812
} | C15H23N3O2 | ['[4*]C(C)CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Cc1c(C(=O)NC2CCC(C)(C)CC2)cnn1-c1ccncc1 | {
"ESOL (logS)": -5.729807000000001,
"LogP": 3.274320000000002,
"Molecular Weight": 312.417,
"QED": 0.9459298566019696
} | C18H24N4O | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC(C)(C)CC1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(C)(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
CCCc1nnc2c3c4c(sc3ncn12)CCCC4 | {
"ESOL (logS)": -4.676026400000001,
"LogP": 3.170300000000002,
"Molecular Weight": 272.37700000000007,
"QED": 0.7193685578062339
} | C14H16N4S | ['[8*]CCC', '[14*]c1nnc2c3c4c(sc3ncn12)CCCC4'] | [['[8*]CCC', '[14*]c1nnc2c3c4c(sc3ncn12)CCCC4', ['8', '14']]] |
COc1ccc(CCCCO)cc1Br | {
"ESOL (logS)": -6.695487600000002,
"LogP": 2.7727000000000013,
"Molecular Weight": 259.14300000000003,
"QED": 0.8237224152663712
} | C11H15BrO2 | ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', '[8*]CCCCO'] | [['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[8*]CCCCO', '[16*]c1ccc([16*])c(Br)c1', ['8', '16']]] |
CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1 | {
"ESOL (logS)": -10.143032800000004,
"LogP": 1.099800000000003,
"Molecular Weight": 473.5740000000003,
"QED": 0.13080898105232214
} | C24H35N5O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[8*]', '[5*]N1CC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(/C(N)=N\\O)cc1', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N1CC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', [... |
CNC(=O)c1ccc(CN(C)C(=O)C(C)OCC2CCCO2)cc1 | {
"ESOL (logS)": -7.7642602,
"LogP": 1.5886999999999996,
"Molecular Weight": 334.4160000000001,
"QED": 0.8221374595664372
} | C18H26N2O4 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13'... |
O=C(CC(=O)c1ccc(F)cc1)C(=O)NC1CCC(NC(=O)C(=O)CC(=O)c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -11.372800400000003,
"LogP": 2.4924,
"Molecular Weight": 498.48200000000026,
"QED": 0.29451161174830204
} | C26H24F2N2O6 | ['[1*]C(=O)C(=O)CC([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(=O)C(=O)CC([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C(=O)CC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)CC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C(=O)CC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[1*]C(=O)C(=O)CC([6*])=O', '[16*]c1ccc(F... |
CC(OC(=O)c1ccsc1)C(=O)NCCc1ccccc1 | {
"ESOL (logS)": -7.5019236000000005,
"LogP": 2.652300000000001,
"Molecular Weight": 303.383,
"QED": 0.8347356942257951
} | C16H17NO3S | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccsc1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CSc1nnnn1-c1ccccc1)Nc1cccnc1 | {
"ESOL (logS)": -6.0751226,
"LogP": 1.7880999999999996,
"Molecular Weight": 312.35800000000006,
"QED": 0.7229166449458333
} | C14H12N6OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CCc1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1 | {
"ESOL (logS)": -10.762579200000001,
"LogP": 4.906000000000003,
"Molecular Weight": 393.5160000000001,
"QED": 0.42922573527098595
} | C21H23N5OS | ['[8*]CC', '[14*]c1nc2cc([16*])ccc2o1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1', '[8*]CC'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1nc2cc([16*])ccc2o1', ['8', '14']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]CC', '[14*]c1nc2cc([16... |
Cc1ccc(CN(C)S(=O)(=O)c2cccc(C(N)=O)c2)s1 | {
"ESOL (logS)": -6.466403000000001,
"LogP": 1.97612,
"Molecular Weight": 324.4270000000001,
"QED": 0.9128816687260399
} | C14H16N2O3S2 | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc([16*])c1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
O=C(C1CCOCC1)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1 | {
"ESOL (logS)": -9.263952400000004,
"LogP": 4.651300000000004,
"Molecular Weight": 514.4570000000002,
"QED": 0.4962474445925338
} | C26H29Cl2N5O2 | ['[1*]C([6*])=O', '[15*]C1CCOCC1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cn2c([14*])c([14*])nc2cn1', '[16*]c1ccc(Cl)cc1Cl', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cn2c([14*])c([14*])nc2cn1', ['8', '14']], ['[14*]c1cn2c([14*])c([14*])nc2cn1', '[15*]C1CC1', ['14', '15']], ['[14*]c1cn2c([14*])c([14*])nc2cn1', '... |
CC1=CC(=O)O[C@]12C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@@]1(C)O2 | {
"ESOL (logS)": -3.8378932000000017,
"LogP": 3.5782000000000025,
"Molecular Weight": 334.4560000000001,
"QED": 0.6880744854014231
} | C20H30O4 | ['CC1=CC(=O)O[C@]12C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@@]1(C)O2'] | [] |
COc1ccc2[nH]cc(C(=O)Nc3ccccc3C(C)=O)c(=O)c2c1 | {
"ESOL (logS)": -6.374059400000002,
"LogP": 2.991600000000002,
"Molecular Weight": 336.3470000000001,
"QED": 0.7169820275023346
} | C19H16N2O4 | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c(=O)c2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c(=O)c2c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cc([16*])c(=O)c2c1', ['6', '16']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Oc1ccc(NCn2nnc3ccccc32)cc1 | {
"ESOL (logS)": -4.4777442,
"LogP": 2.2065,
"Molecular Weight": 240.26600000000005,
"QED": 0.6888517743617021
} | C13H12N4O | ['[16*]c1ccc(O)cc1', '[5*]NC[8*]', '[9*]n1nnc2ccccc21'] | [['[5*]NC[8*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[5*]NC[8*]', '[9*]n1nnc2ccccc21', ['8', '9']]] |
CNC(=O)c1cc(Oc2ccc(NC)cc2)ccn1 | {
"ESOL (logS)": -5.4325925999999995,
"LogP": 2.2752,
"Molecular Weight": 257.293,
"QED": 0.881622746458007
} | C14H15N3O2 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']]] |
COc1ccc(C2CCCN2C(=O)COc2ccccn2)c(OC)c1 | {
"ESOL (logS)": -7.862868000000001,
"LogP": 2.8413000000000013,
"Molecular Weight": 342.39500000000004,
"QED": 0.8077597053941477
} | C19H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ccccn1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]... |
Cc1c[nH]nc1C1CCN(S(=O)(=O)c2cn(C)nc2C)C1 | {
"ESOL (logS)": -4.1733402,
"LogP": 0.9382399999999995,
"Molecular Weight": 309.3950000000001,
"QED": 0.9142390530330793
} | C13H19N5O2S | ['[14*]c1n[nH]cc1C', '[5*]N1CCC([15*])C1', '[12*]S(=O)(=O)c1cn(C)nc1C'] | [['[5*]N1CCC([15*])C1', '[12*]S(=O)(=O)c1cn(C)nc1C', ['5', '12']], ['[14*]c1n[nH]cc1C', '[5*]N1CCC([15*])C1', ['14', '15']]] |
CCc1nnc(-c2ccc(NC(=O)N3CCC(CO)CC3)cc2)o1 | {
"ESOL (logS)": -5.983581600000001,
"LogP": 2.5352000000000006,
"Molecular Weight": 330.38800000000003,
"QED": 0.8986442640324847
} | C17H22N4O3 | ['[8*]CC', '[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]CO', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C[C@@H]1Oc2ccccc2N(CC(=O)O)C(=O)[C@H]1NC(=O)[C@@H](S)Cc1ccccc1 | {
"ESOL (logS)": -7.5257246,
"LogP": 1.9109999999999998,
"Molecular Weight": 414.48300000000006,
"QED": 0.6278702608694008
} | C21H22N2O5S | ['[15*][C@@H]1C(=O)N(CC(=O)O)c2ccccc2O[C@H]1C', '[5*]N[5*]', '[1*]C(=O)[C@@H](S)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H](S)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1C(=O)N(CC(=O)O)c2ccccc2O[C@H]1C', ['5', '15']], ['[1*]C(=O)[C@@H](S)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CC(Cl)C(=O)O)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -6.4001024000000015,
"LogP": 3.2582000000000013,
"Molecular Weight": 281.52200000000005,
"QED": 0.6805851370376385
} | C10H7Cl3O3 | ['[6*]C(=O)CC(Cl)C(=O)O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[6*]C(=O)CC(Cl)C(=O)O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']]] |
CCC(C)[C@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1 | {
"ESOL (logS)": -9.023714600000002,
"LogP": 3.743900000000002,
"Molecular Weight": 339.84800000000007,
"QED": 0.6108155592397929
} | C15H18ClN3O2S | ['[8*][C@@H](N)C(C)CC', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*][C@@H](N)C(C)CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
Cc1ccc(-c2nnc(SC3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)[nH]2)cc1 | {
"ESOL (logS)": -9.796338000000002,
"LogP": 4.9966200000000045,
"Molecular Weight": 456.52700000000016,
"QED": 0.41108628182143436
} | C25H20N4O3S | ['[16*]c1ccc(C)cc1', '[14*]c1nnc([14*])[nH]1', '[11*]S[11*]', '[10*]N1C(=O)CC([15*])C1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[10*]N1C(=O)CC([15*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])[nH]1', ['11', '14']], ['[11*]S[11*]', '[10*]N1C(=O)CC([15*])C1=O', ['11', '15']], ['[14*]c1nnc([14*])[nH]1', '[16*]c1c... |
CN(C(=O)C1CC2CCC1O2)c1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -4.7350514,
"LogP": 1.6204,
"Molecular Weight": 309.38700000000006,
"QED": 0.8509422166777776
} | C15H19NO4S | ['[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CC2CCC1O2', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1O2', ['6', '15']]] |
Cn1cc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)c(=O)c2ccc(F)cc21 | {
"ESOL (logS)": -5.929003200000001,
"LogP": 2.841400000000001,
"Molecular Weight": 409.8260000000002,
"QED": 0.6946422535924434
} | C17H13ClFN3O4S | ['[12*]S(=O)(=O)c1cn(C)c2cc(F)ccc2c1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)c2cc(F)ccc2c1=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CC1=C(C(=O)Nc2ccccn2)C(c2ccco2)C(C(=O)Nc2ccccn2)=C(C)N1 | {
"ESOL (logS)": -7.778342600000001,
"LogP": 3.581800000000001,
"Molecular Weight": 415.4530000000001,
"QED": 0.5876738872443287
} | C23H21N5O3 | ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[5*]N[5*]', '[14*]c1ccccn1', '[14*]c1ccco1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[14*]c1ccco1', '[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', ['14', '15']]] |
CC(C)c1cnnn1CCCOc1cccc(N)c1 | {
"ESOL (logS)": -7.043378199999999,
"LogP": 2.4528,
"Molecular Weight": 260.34099999999995,
"QED": 0.6396990572176368
} | C14H20N4O | ['[8*]C(C)C', '[9*]n1nncc1[14*]', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1cccc(N)c1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(N)c1', ['3', '16']], ['[4*]CCC[8*]', '[9*]n1nncc1[14*]', ['8', '9']], ['[8*]C(C)C', '[9*]n1nncc1[14*]', ['8', '14']]] |
COCCN(Cc1ccsc1)C(=O)c1cc(C)cs1 | {
"ESOL (logS)": -7.993956400000001,
"LogP": 3.4068200000000024,
"Molecular Weight": 295.429,
"QED": 0.8171261307210149
} | C14H17NO2S2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[1*]C([6*])=O', '[14*]c1cc(C)cs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)cs1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1c1ccc(C)cc1 | {
"ESOL (logS)": -6.6900406000000014,
"LogP": 4.231120000000003,
"Molecular Weight": 359.42500000000007,
"QED": 0.7707437322457565
} | C23H21NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1[15*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1[15*]', '[16*]c1ccc(C)cc1', ['15', '16']]] |
CCn1cc(C(=O)NCCCN2CCC(C)CC2)c2cc(OC)c(OC)cc2c1=O | {
"ESOL (logS)": -9.695262800000002,
"LogP": 2.8904000000000014,
"Molecular Weight": 415.53400000000016,
"QED": 0.6714422579645137
} | C23H33N3O4 | ['[8*]CC', '[9*]n1cc([16*])c2cc([16*])c([16*])cc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCC(C)CC1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1cc([16*])c2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[3*]OC', '[9*]n1cc([16*])c2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC(C)CC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2cc([16*])... |
CC(NC(=O)NCC1(c2ccc(F)cc2F)CC1)c1nncn1C | {
"ESOL (logS)": -6.599958600000001,
"LogP": 2.1853000000000007,
"Molecular Weight": 335.358,
"QED": 0.8796929593600875
} | C16H19F2N5O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1F', '[14*]c1nncn1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nncn1C', ['8', '14']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1F', ['15', '... |
COC1CCC(CC(=O)Nc2ccnc(N(C)C)n2)CC1 | {
"ESOL (logS)": -6.264906600000001,
"LogP": 2.0764,
"Molecular Weight": 292.3830000000001,
"QED": 0.8996326538963277
} | C15H24N4O2 | ['[3*]OC', '[15*]C1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N(C)C', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
COCCNc1nc(-c2cc(C)oc2C(C)C)cs1 | {
"ESOL (logS)": -8.0751652,
"LogP": 3.893220000000003,
"Molecular Weight": 280.393,
"QED": 0.8153698109699644
} | C14H20N2O2S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1oc(C)cc1[16*]', '[8*]C(C)C'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]C(C)C', '[14*]c1oc(C)cc1[16*]', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1oc(C)cc1[16*]', ['14', '16']]] |
COCCN1CCN(C(=O)C2(Cc3ccccc3)CCC2)CC1=O | {
"ESOL (logS)": -7.212111600000001,
"LogP": 1.7165999999999997,
"Molecular Weight": 330.4280000000002,
"QED": 0.7978740941646261
} | C19H26N2O3 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', '[1*]C([6*])=O', '[15*]C1([15*])CCC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']], ['[8*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
OCCn1c(-c2ccccc2O)nc2ccccc21 | {
"ESOL (logS)": -4.7533478,
"LogP": 2.4012000000000002,
"Molecular Weight": 254.289,
"QED": 0.7542160640598078
} | C15H14N2O2 | ['[8*]CCO', '[9*]n1c([14*])nc2ccccc21', '[16*]c1ccccc1O'] | [['[8*]CCO', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[9*]n1c([14*])nc2ccccc21', '[16*]c1ccccc1O', ['14', '16']]] |
CCC[NH+]1CCCN(Cc2cnc3nc(C)cc(C)n23)CC1 | {
"ESOL (logS)": -4.878611400000001,
"LogP": 0.8467400000000009,
"Molecular Weight": 302.4460000000001,
"QED": 0.9096800856197096
} | C17H28N5+ | ['[4*]CCC', '[5*]N1CCC[NH+]([5*])CC1', '[4*]C[8*]', '[14*]c1cnc2nc(C)cc(C)n12'] | [['[4*]CCC', '[5*]N1CCC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc2nc(C)cc(C)n12', ['8', '14']]] |
Cc1cnc(C(=O)N2CCN(S(C)(=O)=O)CC2)cn1 | {
"ESOL (logS)": -2.4394388000000005,
"LogP": -0.49757999999999947,
"Molecular Weight": 284.341,
"QED": 0.7310095752689079
} | C11H16N4O3S | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']]] |
COc1ccc(CN2CCN(C(=O)c3ccccc3)CC2)cc1OC | {
"ESOL (logS)": -7.063556600000002,
"LogP": 2.6618000000000013,
"Molecular Weight": 340.4230000000002,
"QED": 0.8391655229265965
} | C20H24N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['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*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']... |
C=CCc1ccc(OCCN2CCc3ccccc3C2)c(OC)c1 | {
"ESOL (logS)": -9.259607200000001,
"LogP": 3.860800000000003,
"Molecular Weight": 323.43600000000004,
"QED": 0.7222911441260478
} | C21H25NO2 | ['[8*]CC=C', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCc2ccccc2C1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[8*]CC=C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cc1ccsc1C1CC1C(=O)Nc1nc(C(C)C)nn1C | {
"ESOL (logS)": -6.2132884000000015,
"LogP": 3.050620000000001,
"Molecular Weight": 304.41900000000004,
"QED": 0.9441228409159838
} | C15H20N4OS | ['[14*]c1sccc1C', '[15*]C1CC1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc([14*])n(C)n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])n(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[8*]C(C)C', '[14*]c1nc([14*])n(C)n1', ['8', '14']], ['[14*]c1sccc1C', '[15*]C1CC1[15*]', ['14', '15']]] |
CCCNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1 | {
"ESOL (logS)": -8.649794,
"LogP": 0.5228999999999995,
"Molecular Weight": 453.28500000000014,
"QED": 0.3296448945191248
} | C13H21N5O9P2 | ['[4*]CCC', '[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', '[3*]OP(=O)(O)O', '[4*]C[8*]', '[3*]OP(=O)(O)O'] | [['[3*]OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', ['3', '15']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[4*]C[8*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13... |
CC(C)n1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc21 | {
"ESOL (logS)": -5.8960513,
"LogP": 2.0345699999999995,
"Molecular Weight": 388.43100000000015,
"QED": 0.5219622427622862
} | C21H20N6O2 | ['[8*]C(C)C', '[9*]n1c(=N)c([16*])cc2c(=O)n3ccccc3nc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=N)c([16*])cc2c(=O)n3ccccc3nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1c(=N)c([16*])cc2c(=O)n3ccccc3nc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1cccc(-c2ncc(C(=O)NC3CC3)c(N3CCCCC3)n2)c1 | {
"ESOL (logS)": -6.656669400000002,
"LogP": 3.334520000000002,
"Molecular Weight": 336.43900000000014,
"QED": 0.9302412708637603
} | C20H24N4O | ['[16*]c1cccc(C)c1', '[14*]c1ncc([16*])c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c([14*])n1', ['6', '16']], ['[14*]c1ncc([16*])c([14*])n1', '[16*]c1cccc(C)c1', ['14', '16']]] |
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](CC(=O)N(CCCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 | {
"ESOL (logS)": -14.883358600000005,
"LogP": 5.675300000000005,
"Molecular Weight": 653.8580000000002,
"QED": 0.21356655225886792
} | C34H59N3O9 | ['[13*][C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[4*]CCC[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([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]... |
C=CCSC(=N)N | {
"ESOL (logS)": -2.2797859000000003,
"LogP": 0.7990700000000002,
"Molecular Weight": 116.189,
"QED": 0.3182997015713669
} | C4H8N2S | ['[4*]CC=C', '[11*]SC(=N)N'] | [['[4*]CC=C', '[11*]SC(=N)N', ['4', '11']]] |
CCCCCCCCc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1 | {
"ESOL (logS)": -11.714012799999999,
"LogP": 1.5953999999999993,
"Molecular Weight": 448.5340000000001,
"QED": 0.2768137338510255
} | C20H32O9S | ['[8*]CCCCCCCC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OS(=O)(=O)O'] | [['[3*]OS(=O)(=O)O', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[8*]CCCCCCCC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1(C(F)(F)F)CC1 | {
"ESOL (logS)": -9.994021800000004,
"LogP": 5.002300000000005,
"Molecular Weight": 466.5440000000003,
"QED": 0.6410341760582213
} | C25H33F3N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1cccc2c1OCO2', '[15*]C1([15*])CC1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[4*]CC[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[8*]C(F)(F)F', '[15*]C1([15*])CC1', ['8', '15']]... |
CC(=O)Nc1cc(NC(=O)NC(C)Cc2ccccc2F)ccc1F | {
"ESOL (logS)": -7.67948,
"LogP": 3.675900000000002,
"Molecular Weight": 347.365,
"QED": 0.7721636466720614
} | C18H19F2N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[4*]C(C)C[8*]', '[16*]c1ccccc1F', ... |
COCCN1C(=O)C(CC(=O)Nc2ccccc2)S/C1=N\c1ccc(OC)cc1 | {
"ESOL (logS)": -9.941890800000003,
"LogP": 3.3019000000000016,
"Molecular Weight": 413.49900000000014,
"QED": 0.7182642061845638
} | C21H23N3O4S | ['[3*]OC', '[4*]CC[8*]', '[10*]N1C(=O)C([13*])S/C1=N\\c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[10*]N1C(=O)C([13*])S/C1=N\\c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC[8*]', '[10*]N1C(=O)C([13*])S/C1=N\\c1ccc([16*])cc1', ['8', '10']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)C([13*])S/C... |
CC(=O)N1CCCN(C(=O)NCc2ccccn2)CC1 | {
"ESOL (logS)": -3.3019100000000003,
"LogP": 0.8453999999999997,
"Molecular Weight": 276.3400000000001,
"QED": 0.8704355822087365
} | C14H20N4O2 | ['[1*]C(C)=O', '[5*]N1CCCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[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*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cc1cc(C(C)NC(=O)Nc2ccccn2)c(C)o1 | {
"ESOL (logS)": -5.337424,
"LogP": 3.1741400000000013,
"Molecular Weight": 259.309,
"QED": 0.8891908727765936
} | C14H17N3O2 | ['[16*]c1cc(C)oc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C([8*])C', '[16*]c1cc(C)oc1C', ['8', '16']]] |
COc1ccc(NC(=O)NCc2nnc3ccccn23)cc1 | {
"ESOL (logS)": -5.478919599999999,
"LogP": 2.0595999999999997,
"Molecular Weight": 297.318,
"QED": 0.772141022508044
} | C15H15N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
CCCCCCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 | {
"ESOL (logS)": -12.351521600000007,
"LogP": 4.943300000000008,
"Molecular Weight": 460.5230000000002,
"QED": 0.19093759044877665
} | C25H32O8 | ['[1*]C(=O)CCCCCCCCC', '[3*]O[3*]', '[13*][C@H]1Oc2cc(O)cc(O)c2C[C@H]1[15*]', '[16*]c1cc(O)c(O)c(O)c1'] | [['[1*]C(=O)CCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1Oc2cc(O)cc(O)c2C[C@H]1[15*]', ['3', '15']], ['[13*][C@H]1Oc2cc(O)cc(O)c2C[C@H]1[15*]', '[16*]c1cc(O)c(O)c(O)c1', ['13', '16']]] |
COCCCNC(=O)C(C)Sc1nnc2c3cc(C)ccc3n(Cc3ccccc3F)c2n1 | {
"ESOL (logS)": -11.459364600000004,
"LogP": 4.108620000000004,
"Molecular Weight": 467.5700000000002,
"QED": 0.29473952923308766
} | C24H26FN5O2S | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[9*]n1c2ccc(C)cc2c2nnc([14*])nc21', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c2ccc(C)cc2c2nnc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[11*]S[11*]', '[9*]n1c2ccc(... |
CCOC(CC)C(=O)NC(C)c1cc(C)sc1C | {
"ESOL (logS)": -7.801403200000001,
"LogP": 3.357240000000002,
"Molecular Weight": 269.41,
"QED": 0.8597007869987889
} | C14H23NO2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])CC', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cc(C)sc1C'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1cc(C)sc1C', ['8', '16']]] |
CCN(CC1CCOC1)C(=O)c1cc(S(=O)(=O)NC)ccc1C | {
"ESOL (logS)": -6.9438426,
"LogP": 1.4017199999999999,
"Molecular Weight": 340.44500000000005,
"QED": 0.8492743834497546
} | C16H24N2O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
Cc1cc(Cl)cc(Cl)c1CC(=O)NC1COc2nnccc21 | {
"ESOL (logS)": -5.6438614000000005,
"LogP": 2.88422,
"Molecular Weight": 338.1940000000001,
"QED": 0.934706805306677
} | C15H13Cl2N3O2 | ['[16*]c1c(C)cc(Cl)cc1Cl', '[1*]C(=O)C[8*]', '[5*]NC1COc2nnccc21'] | [['[1*]C(=O)C[8*]', '[5*]NC1COc2nnccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)cc(Cl)cc1Cl', ['8', '16']]] |
CC(=O)Nc1ccccc1OCCOc1cccc(C)c1 | {
"ESOL (logS)": -7.934195200000001,
"LogP": 3.411220000000002,
"Molecular Weight": 285.34299999999996,
"QED": 0.8273343701487802
} | C17H19NO3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(C)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
O=C(C=Cc1ccccc1Cl)Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1 | {
"ESOL (logS)": -11.442201400000002,
"LogP": 8.244200000000001,
"Molecular Weight": 468.76700000000017,
"QED": 0.2994188391940378
} | C25H16Cl3NO2 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1Cl', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1Cl'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1Cl', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1Cl', ['7', '7']]] |
O=C(OCC(=O)N1CCCC1)c1cccc(OCc2cscn2)c1 | {
"ESOL (logS)": -7.607548599999999,
"LogP": 2.5013000000000005,
"Molecular Weight": 346.408,
"QED": 0.7518843960539605
} | C17H18N2O4S | ['[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cscn1', ['8',... |
COc1ccccc1CNC(=O)CSc1nnc2n1CCCCC2 | {
"ESOL (logS)": -7.491635200000001,
"LogP": 2.4216000000000006,
"Molecular Weight": 346.4560000000002,
"QED": 0.8137069575790548
} | C17H22N4O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc2n1CCCCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc2n1CCCCC2', ['11', '14']]] |
COc1ccc2[nH]c(C)c(-c3csc(NC(=O)c4ccccn4)n3)c2c1 | {
"ESOL (logS)": -7.278569600000002,
"LogP": 4.255720000000003,
"Molecular Weight": 364.43000000000006,
"QED": 0.5670657013715658
} | C19H16N4O2S | ['[3*]OC', '[16*]c1ccc2[nH]c(C)c([16*])c2c1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2[nH]c(C)c([16*])c2c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc2[nH]c(C)c([16*])c2c1', ['14', '16']]] |
COC(=O)C1(N(C)C(=O)CCn2c(C)csc2=O)CCCCC1 | {
"ESOL (logS)": -6.478609600000001,
"LogP": 1.9426199999999993,
"Molecular Weight": 340.4450000000002,
"QED": 0.7683567785138872
} | C16H24N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[9*]n1c(C)csc1=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[1*]C(=O)CC[8*]', '[9*]n1c(C)csc1=O', ['8', '9']]] |
COc1cc(C(=O)c2cn(-c3ccccc3N)cc2-c2ccccc2)cc(OC)c1OC | {
"ESOL (logS)": -10.354104600000003,
"LogP": 4.983300000000003,
"Molecular Weight": 428.48800000000017,
"QED": 0.33176105312178145
} | C26H24N2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[6*]C([6*])=O', '[9*]n1cc([16*])c([16*])c1', '[16*]c1ccccc1N', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c([16*])c1', ['6', '16']],... |
c1ccc(Nc2ccc(CN3CCOCC3)cc2)nc1 | {
"ESOL (logS)": -5.8141196,
"LogP": 2.657400000000001,
"Molecular Weight": 269.3479999999999,
"QED": 0.9256528299167361
} | C16H19N3O | ['[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(O)c1n[nH]c2cc(Cl)c(-c3ccc(C4CCCCC4)cc3)cc12 | {
"ESOL (logS)": -7.542385400000003,
"LogP": 5.6292000000000035,
"Molecular Weight": 354.83700000000016,
"QED": 0.6401869443460021
} | C20H19ClN2O2 | ['[6*]C(=O)O', '[14*]c1n[nH]c2cc(Cl)c([16*])cc12', '[16*]c1ccc([16*])cc1', '[15*]C1CCCCC1'] | [['[6*]C(=O)O', '[14*]c1n[nH]c2cc(Cl)c([16*])cc12', ['6', '14']], ['[15*]C1CCCCC1', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[14*]c1n[nH]c2cc(Cl)c([16*])cc12', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CCS(=O)(=O)N1CCN(C(=O)Nc2cccc(C(C)=O)c2)CC1 | {
"ESOL (logS)": -5.449077400000001,
"LogP": 1.3884,
"Molecular Weight": 339.41700000000014,
"QED": 0.8399289360719596
} | C15H21N3O4S | ['[12*]S(=O)(=O)CC', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
NNC(=O)OCc1ccccc1 | {
"ESOL (logS)": -2.515811,
"LogP": 0.7864999999999996,
"Molecular Weight": 166.18,
"QED": 0.3875145981463536
} | C8H10N2O2 | ['[1*]C(=O)NN', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)NN', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccccc1C(=O)CSc1nncn1C1CC1 | {
"ESOL (logS)": -7.313890000000001,
"LogP": 2.5966000000000005,
"Molecular Weight": 289.36000000000007,
"QED": 0.6040982673866551
} | C14H15N3O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC([6*])=O', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[9*]n1cnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CC(C)COc1cccc(C(=O)NCC2CN3CCCCC3CO2)c1 | {
"ESOL (logS)": -7.801955200000001,
"LogP": 2.7045000000000012,
"Molecular Weight": 346.4710000000001,
"QED": 0.8604136657594532
} | C20H30N2O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCCC2CO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', ['8', '13']]] |
CCc1onc(C)c1NC(=O)c1ccn(-c2cccc(F)c2)n1 | {
"ESOL (logS)": -6.319971600000001,
"LogP": 3.1225200000000015,
"Molecular Weight": 314.32,
"QED": 0.8027593568443961
} | C16H15FN4O2 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1cccc(F)c1', ['9', '16']]] |
CCCCNC(=O)c1ccc(-c2c(C)noc2C)s1 | {
"ESOL (logS)": -7.172336600000001,
"LogP": 3.5498400000000023,
"Molecular Weight": 278.37699999999995,
"QED": 0.8508927933126013
} | C14H18N2O2S | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1c(C)noc1C', ['14', '16']]] |
CCCCCCCCCNc1nnc(-c2ccncc2)o1 | {
"ESOL (logS)": -11.337332000000004,
"LogP": 4.294100000000003,
"Molecular Weight": 288.39500000000004,
"QED": 0.6604751136649448
} | C16H24N4O | ['[4*]CCCCCCCCC', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccncc1'] | [['[4*]CCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1ccc(NC(=O)CCSc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)cc1C(F)(F)F | {
"ESOL (logS)": -11.758836800000005,
"LogP": 6.576420000000005,
"Molecular Weight": 482.5310000000001,
"QED": 0.2921560797068132
} | C25H21F3N4OS | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1', ['7', '7']], ['[8*]C(F)(F)F', '[16*]c1ccc(C)c([16*])c1', ['8', '16']], ['[11*]S[11*]', '[7*]=Cc1n[nH]c2cc([16*])ccc12... |
[O-][S+]1CCCC[C@@H]1c1cccnc1 | {
"ESOL (logS)": -2.9536184,
"LogP": 2.0553,
"Molecular Weight": 195.28700000000003,
"QED": 0.64292989383428
} | C10H13NOS | ['[13*][C@H]1CCCC[S+]1[O-]', '[16*]c1cccnc1'] | [['[13*][C@H]1CCCC[S+]1[O-]', '[16*]c1cccnc1', ['13', '16']]] |
CC(C)(C)NC(=O)C(C)(C)N(CCCCCC(=O)NO)C(=O)c1ccccc1 | {
"ESOL (logS)": -10.284751400000001,
"LogP": 2.887900000000001,
"Molecular Weight": 391.512,
"QED": 0.3423687358137458
} | C21H33N3O4 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[5*]N([5*])[5*]', '[4*]CCCCCC(=O)NO', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCC(=O)NO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
COc1ccc(/C=N/NC(=O)COc2cccc3ccccc23)cc1OC | {
"ESOL (logS)": -9.0165292,
"LogP": 3.3861000000000026,
"Molecular Weight": 364.40100000000007,
"QED": 0.5153840941617932
} | C21H20N2O4 | ['[3*]OC', '[4*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[16*]c1cccc2ccccc12', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1', ['3', '4']], ['[3*]OC', '[4*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']], ['[3*]OC', '[4*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1', ['3', '16']]] |
CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N... | {
"ESOL (logS)": -67.21436220000007,
"LogP": -7.5375599999998855,
"Molecular Weight": 2428.874999999999,
"QED": 0.011090608980189775
} | C114H178N32O27 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*... |
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