smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCN1C(=O)N(CO)C2C1N(CC)C(=O)N2CO | {
"ESOL (logS)": -3.4088396000000003,
"LogP": -0.946799999999999,
"Molecular Weight": 258.27799999999996,
"QED": 0.6805427239756555
} | C10H18N4O4 | ['[8*]CC', '[10*]N1C(=O)N([10*])C2C1N([10*])C(=O)N2[10*]', '[8*]CO', '[8*]CC', '[8*]CO'] | [['[8*]CC', '[10*]N1C(=O)N([10*])C2C1N([10*])C(=O)N2[10*]', ['8', '10']], ['[8*]CO', '[10*]N1C(=O)N([10*])C2C1N([10*])C(=O)N2[10*]', ['8', '10']], ['[8*]CC', '[10*]N1C(=O)N([10*])C2C1N([10*])C(=O)N2[10*]', ['8', '10']], ['[8*]CO', '[10*]N1C(=O)N([10*])C2C1N([10*])C(=O)N2[10*]', ['8', '10']]] |
Cc1nc(N)ccc1CNC(=O)Cn1c(C)c(Cl)nc(NCCc2ccccc2)c1=O | {
"ESOL (logS)": -9.384693200000001,
"LogP": 2.4617400000000007,
"Molecular Weight": 440.9350000000002,
"QED": 0.4952960026214396
} | C22H25ClN6O2 | ['[16*]c1ccc(N)nc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(C)c(Cl)nc([14*])c1=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(C)c(Cl)nc([14*])c1=O', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c(Cl)nc([14*])c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(N)nc1C', ['8', '16']], ['[4*]CC[8*]', '[16*... |
CCCn1cc(NC(=O)NCc2cnn(C)c2C)cn1 | {
"ESOL (logS)": -5.8350664,
"LogP": 1.6567199999999997,
"Molecular Weight": 276.34399999999994,
"QED": 0.8715307830037439
} | C13H20N6O | ['[8*]CCC', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CCC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cnn(C)c1C', ['8', '16']]] |
Cn1c(SCC(=O)NCc2ccco2)nc2sccc2c1=O | {
"ESOL (logS)": -6.349337,
"LogP": 1.9965,
"Molecular Weight": 335.4100000000001,
"QED": 0.5698914834807661
} | C14H13N3O3S2 | ['[14*]c1nc2sccc2c(=O)n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc2sccc2c(=O)n1C', ['11', '14']]] |
CC(Oc1ccccc1)C(=O)N1CC2(COC(C)(C)OC2)C1 | {
"ESOL (logS)": -4.9905208,
"LogP": 2.0654,
"Molecular Weight": 305.374,
"QED": 0.8575232456890003
} | C17H23NO4 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CC2(COC(C)(C)OC2)C1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CC2(COC(C)(C)OC2)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
CCNC(=O)CSc1nnc(C2CC2)n1CC | {
"ESOL (logS)": -6.3452937999999985,
"LogP": 1.4035999999999997,
"Molecular Weight": 254.35899999999995,
"QED": 0.7796463037752079
} | C11H18N4OS | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', '[8*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CCc1noc(CC)c1CC(=O)Oc1ccc(-n2cnnn2)cc1 | {
"ESOL (logS)": -6.993148799999998,
"LogP": 1.9231999999999998,
"Molecular Weight": 327.344,
"QED": 0.5038574607231899
} | C16H17N5O3 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1c(NC(=O)NCc2ncc[nH]2)cccc1C(=O)N1CCOCC1 | {
"ESOL (logS)": -5.419698000000001,
"LogP": 1.51222,
"Molecular Weight": 343.3870000000002,
"QED": 0.7834291006765449
} | C17H21N5O3 | ['[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncc[nH]1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncc[nH]1', [... |
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O | {
"ESOL (logS)": -3.5698286,
"LogP": 2.4479,
"Molecular Weight": 286.718,
"QED": 0.8457292457729301
} | C15H11ClN2O2 | ['O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O'] | [] |
O=C(NC1CCCc2occc21)c1cccnc1OCC(F)F | {
"ESOL (logS)": -7.1776452000000015,
"LogP": 3.1259000000000015,
"Molecular Weight": 322.3110000000001,
"QED": 0.9183958496760934
} | C16H16F2N2O3 | ['[1*]C([6*])=O', '[5*]NC1CCCc2occc21', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2occc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
CCc1cn2c(/C=N/N=C(N)N)c(-c3cc(C)c(Cl)cc3Cl)nc2s1.Cl | {
"ESOL (logS)": -7.7048336000000015,
"LogP": 4.269520000000003,
"Molecular Weight": 431.78000000000003,
"QED": 0.36674297719889654
} | C16H17Cl3N6S | ['[8*]CC', '[14*]c1cn2c(/C=N/N=C(N)N)c([14*])nc2s1', '[16*]c1cc(C)c(Cl)cc1Cl', 'Cl'] | [['[8*]CC', '[14*]c1cn2c(/C=N/N=C(N)N)c([14*])nc2s1', ['8', '14']], ['[14*]c1cn2c(/C=N/N=C(N)N)c([14*])nc2s1', '[16*]c1cc(C)c(Cl)cc1Cl', ['14', '16']]] |
CCC(=O)N1CCc2c(sc3nc(-c4ccncc4)nc(NCCN)c23)C1 | {
"ESOL (logS)": -6.8411746,
"LogP": 2.4185999999999996,
"Molecular Weight": 382.49300000000017,
"QED": 0.7033447932574804
} | C19H22N6OS | ['[1*]C(=O)CC', '[5*]N1CCc2c(sc3nc([14*])nc([14*])c23)C1', '[16*]c1ccncc1', '[5*]N[5*]', '[4*]CCN'] | [['[1*]C(=O)CC', '[5*]N1CCc2c(sc3nc([14*])nc([14*])c23)C1', ['1', '5']], ['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2c(sc3nc([14*])nc([14*])c23)C1', ['5', '14']], ['[5*]N1CCc2c(sc3nc([14*])nc([14*])c23)C1', '[16*]c1ccncc1', ['14', '16']]] |
CCOC(=O)C(C)NC(=O)c1ccc(Cl)cc1O | {
"ESOL (logS)": -5.17655,
"LogP": 1.7269999999999999,
"Molecular Weight": 271.7,
"QED": 0.8179400008631406
} | C12H14ClNO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1O'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1O', ['6', '16']]] |
CCNc1cc(Cl)nc(SC)n1 | {
"ESOL (logS)": -4.4316586000000004,
"LogP": 2.2837000000000005,
"Molecular Weight": 203.69799999999998,
"QED": 0.46485965290278264
} | C7H10ClN3S | ['[4*]CC', '[5*]N[5*]', '[14*]c1cc(Cl)nc([14*])n1', '[11*]SC'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(Cl)nc([14*])n1', ['5', '14']], ['[11*]SC', '[14*]c1cc(Cl)nc([14*])n1', ['11', '14']]] |
O=C(NCc1ccnc(OC2CCC2)c1)c1cccc(OC(F)F)c1 | {
"ESOL (logS)": -9.082672800000001,
"LogP": 3.5443000000000024,
"Molecular Weight": 348.349,
"QED": 0.8313206942772804
} | C18H18F2N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1', '[16*]c1cccc([16*])c1', '[3*]OC(F)F'] | [['[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']], ['[3*]OC(F)F', '[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*]', '[14*]c1cc([16*])... |
Cc1cc(Cl)cc(C(=O)NNCc2ccc(Cl)cc2Cl)c1NC(=O)CC(C)(C)C | {
"ESOL (logS)": -10.3478138,
"LogP": 5.764520000000003,
"Molecular Weight": 456.8010000000003,
"QED": 0.4836185948409156
} | C21H24Cl3N3O2 | ['[16*]c1cc(Cl)cc(C)c1[16*]', '[6*]C(=O)NNC[8*]', '[16*]c1ccc(Cl)cc1Cl', '[5*]N[5*]', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc(C)c1[16*]', ['5', '16']], ['[6*]C(=O)NNC[8*]', '[16*]c1cc(Cl)cc(C)c1[16*]', ['6', '16']], ['[6*]C(=O)NNC[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CN(NS(C)(=O)=O)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O | {
"ESOL (logS)": -3.526946200000003,
"LogP": -2.271699999999997,
"Molecular Weight": 388.4060000000001,
"QED": 0.4106530491216648
} | C13H20N6O6S | ['[9*]n1cnc2c(N(C)NS(C)(=O)=O)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', ['8', '13']], ['[9*]n1cnc2c(N(C)NS(C)(=O)=O)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', ['9', '13']]] |
COc1ccc(F)cc1NC(=O)c1cc(C)nc2c1cnn2C(C)C | {
"ESOL (logS)": -6.870709400000002,
"LogP": 3.720620000000002,
"Molecular Weight": 342.3740000000001,
"QED": 0.7844299045891001
} | C18H19FN4O2 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc(C)nc21', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc(C)nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc(C)nc21', ['8', '9']]] |
Cc1cc(Cl)ccc1C1c2c(nn(CCC#N)c2C(C)C)C(=O)N1c1cccc(Cl)c1F | {
"ESOL (logS)": -10.245759600000003,
"LogP": 6.424300000000004,
"Molecular Weight": 471.36300000000017,
"QED": 0.4312724771971697
} | C24H21Cl2FN4O | ['[9*]n1nc2c(c1[14*])C(c1ccc(Cl)cc1C)N([10*])C2=O', '[8*]CCC#N', '[8*]C(C)C', '[16*]c1cccc(Cl)c1F'] | [['[8*]CCC#N', '[9*]n1nc2c(c1[14*])C(c1ccc(Cl)cc1C)N([10*])C2=O', ['8', '9']], ['[8*]C(C)C', '[9*]n1nc2c(c1[14*])C(c1ccc(Cl)cc1C)N([10*])C2=O', ['8', '14']], ['[9*]n1nc2c(c1[14*])C(c1ccc(Cl)cc1C)N([10*])C2=O', '[16*]c1cccc(Cl)c1F', ['10', '16']]] |
CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.703808600000002,
"LogP": 3.4193000000000016,
"Molecular Weight": 528.0080000000003,
"QED": 0.4763725084628823
} | C30H26ClN3O4 | ['[5*]N1[C@@H]2CN(C)C(=O)[C@@]1([15*])[C@H]1C(=O)N([10*])C(=O)[C@@H]21', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1[C@@H]2CN(C)C(=O)[C@@]1([15*])[C@H]1C(=O)N([10*])C(=O)[C@@H]21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*]C[8*]', '[5*]N1[C@@H]2CN(C)C(=O)[C@@]1([15*])[C@H]1C(=O)N([10*])C(=O)[C@@H]21', ['8', '10']], ['[8*]C[8*]', '[5*]N1[C@@H]2CN(C)C(=O)[C@@]1([15*])[C@H]1C(=O)N... |
CN(Cc1ccccc1)S(=O)(=O)Cc1cccc(N)c1 | {
"ESOL (logS)": -6.4816836,
"LogP": 2.2306,
"Molecular Weight": 290.388,
"QED": 0.8588906753348396
} | C15H18N2O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]CS([12*])(=O)=O', '[16*]c1cccc(N)c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1cccc(N)c1', ['8', '16']]] |
CCOC(=O)c1cccc(NC(=O)c2cccs2)c1 | {
"ESOL (logS)": -6.178612800000001,
"LogP": 3.177100000000001,
"Molecular Weight": 275.329,
"QED": 0.8718431575199754
} | C14H13NO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1cc2ccccc2c[n+]1CCCc1ccccc1 | {
"ESOL (logS)": -6.9898988000000015,
"LogP": 4.068520000000003,
"Molecular Weight": 262.376,
"QED": 0.6240413706614754
} | C19H20N+ | ['[8*]CCC[n+]1cc2ccccc2cc1C', '[16*]c1ccccc1'] | [['[8*]CCC[n+]1cc2ccccc2cc1C', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1ccccc1C1c2cc(I)c(N)cc2Oc2c1ccc(N)c2I | {
"ESOL (logS)": -7.800304600000002,
"LogP": 5.1327000000000025,
"Molecular Weight": 598.1780000000002,
"QED": 0.18997240262020354
} | C21H16I2N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1C1c2cc(I)c(N)cc2Oc2c1ccc(N)c2I'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccccc1C1c2cc(I)c(N)cc2Oc2c1ccc(N)c2I', ['6', '16']]] |
CC(C#N)S(=O)(=O)NCC(c1ccc(F)cc1)N1CCOCC1 | {
"ESOL (logS)": -6.649932000000001,
"LogP": 1.0304799999999998,
"Molecular Weight": 341.4080000000002,
"QED": 0.835603981792961
} | C15H20FN3O3S | ['[12*]S(=O)(=O)C(C)C#N', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1ccc(F)cc1', '[5*]N1CCOCC1'] | [['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C(C)C#N', ['5', '12']], ['[4*]CC([4*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1nnc(SCC(=O)Nc2ccccc2C(C)C)n1N | {
"ESOL (logS)": -6.2628710000000005,
"LogP": 2.1545199999999998,
"Molecular Weight": 305.4070000000001,
"QED": 0.6528018395712988
} | C14H19N5OS | ['[14*]c1nnc(C)n1N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)n1N', ['11', '14']]] |
CCCn1nc2c(cc1=O)CN(C(C)C(=O)Nc1nccs1)CC2 | {
"ESOL (logS)": -6.1080658,
"LogP": 1.4950999999999997,
"Molecular Weight": 347.4440000000001,
"QED": 0.886406130955886
} | C16H21N5O2S | ['[8*]CCC', '[5*]N1CCc2nn([9*])c(=O)cc2C1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCc2nn([9*])c(=O)cc2C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[8*]CCC', '[5*]N1CCc2nn([9*])c(=O)cc2C1', ['8', '9']]] |
CC(C)(C)OC(=O)N1CCC(CCNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1 | {
"ESOL (logS)": -12.772862000000005,
"LogP": 5.712000000000006,
"Molecular Weight": 625.2100000000002,
"QED": 0.40450580248485907
} | C34H45ClN4O5 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N1CCC([15*])CC1', '[4*]CCN1C(=O)COc2ccccc21'] | [['[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*]C(C)(C)C', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCN1C(=O)COc2ccccc21', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc... |
N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC2CCNC2)cn1 | {
"ESOL (logS)": -5.933911200000001,
"LogP": 2.38638,
"Molecular Weight": 358.78900000000016,
"QED": 0.7732062913278502
} | C16H15ClN6O2 | ['[14*]c1cnc(C#N)cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[15*]C1CCNC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCNC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1cnc(C#N)cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']]] |
Cc1nn(C)cc1C(=O)N1CCN(Cc2ccccc2)C(C#N)C1 | {
"ESOL (logS)": -4.729661,
"LogP": 1.5787,
"Molecular Weight": 323.40000000000003,
"QED": 0.8600546843384366
} | C18H21N5O | ['[16*]c1cn(C)nc1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])C(C#N)C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])C(C#N)C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C(C#N)C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cn(C)nc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CNC(=O)c2cc(=S)c(O)co2)cc1 | {
"ESOL (logS)": -5.8158063,
"LogP": 2.65329,
"Molecular Weight": 291.32800000000003,
"QED": 0.8473359077754476
} | C14H13NO4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(=S)c(O)co1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=S)c(O)co1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCc1nnc2n1CC(Nc1cnc3ccccc3n1)CC2 | {
"ESOL (logS)": -4.8157224,
"LogP": 2.2106000000000003,
"Molecular Weight": 294.3620000000001,
"QED": 0.8018289508757382
} | C16H18N6 | ['[8*]CC', '[14*]c1nnc2n1CC([15*])CC2', '[5*]N[5*]', '[14*]c1cnc2ccccc2n1'] | [['[5*]N[5*]', '[14*]c1cnc2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nnc2n1CC([15*])CC2', ['5', '15']], ['[8*]CC', '[14*]c1nnc2n1CC([15*])CC2', ['8', '14']]] |
c1ccc(-n2cc(COc3ccc(-c4nc5cc(C6=NCCN6)ccc5[nH]4)cc3)nn2)cc1 | {
"ESOL (logS)": -8.7418662,
"LogP": 3.7394000000000007,
"Molecular Weight": 435.4910000000001,
"QED": 0.42387607581164083
} | C25H21N7O | ['[16*]c1ccccc1', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc(C3=NCCN3)ccc2[nH]1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1nc2cc(C3=NCCN3)ccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(COCC(F)(F)C(F)F)N1CCC(c2ncc[nH]2)CC1 | {
"ESOL (logS)": -7.300999000000001,
"LogP": 2.0327,
"Molecular Weight": 323.2900000000001,
"QED": 0.8151522042699914
} | C13H17F4N3O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC(F)(F)C(F)F', '[5*]N1CCC([15*])CC1', '[14*]c1ncc[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)C(F)F', ['3', '4']], ['[14*]c1ncc[nH]1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Cc1ccc(/C=C/C(=O)N2CCN(c3ccc(F)cc3)CC2)o1 | {
"ESOL (logS)": -5.7571776,
"LogP": 3.089120000000001,
"Molecular Weight": 314.36000000000007,
"QED": 0.81701857912469
} | C18H19FN2O2 | ['[7*]=Cc1ccc(C)o1', '[1*]C(=O)C=[7*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[7*]=Cc1ccc(C)o1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
NC(=O)c1ccc(N2CCC(NC(=O)c3ccc(F)c(F)c3)C2)c2cncnc12 | {
"ESOL (logS)": -6.0716149999999995,
"LogP": 2.0156,
"Molecular Weight": 397.3850000000001,
"QED": 0.7014589330931094
} | C20H17F2N5O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])c2ncncc12', '[5*]N1CCC([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])C1', '[16*]c1ccc([16*])c2ncncc12', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c2ncncc12', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
CCC(=O)N[C@H](C(=O)Nc1nnc(C(C)C)s1)c1ccccc1 | {
"ESOL (logS)": -7.6855848,
"LogP": 2.8675000000000006,
"Molecular Weight": 332.42900000000003,
"QED": 0.8517373439087349
} | C16H20N4O2S | ['[1*]C(=O)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(N2CC[C@@H](O)C2)ccc1-c1cc(C(F)(F)F)cc2[nH]ncc12 | {
"ESOL (logS)": -5.390166600000001,
"LogP": 3.5231200000000014,
"Molecular Weight": 362.355,
"QED": 0.7321118085553932
} | C18H17F3N4O | ['[14*]c1ccc([16*])c(C)n1', '[5*]N1CC[C@@H](O)C1', '[16*]c1cc([16*])c2cn[nH]c2c1', '[8*]C(F)(F)F'] | [['[5*]N1CC[C@@H](O)C1', '[14*]c1ccc([16*])c(C)n1', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])c2cn[nH]c2c1', ['8', '16']], ['[14*]c1ccc([16*])c(C)n1', '[16*]c1cc([16*])c2cn[nH]c2c1', ['16', '16']]] |
O=C(Nc1nncs1)c1nc(C2CC2)n(-c2ccccc2Cl)n1 | {
"ESOL (logS)": -6.250375600000002,
"LogP": 2.9019000000000013,
"Molecular Weight": 346.80300000000005,
"QED": 0.784608307081727
} | C14H11ClN6OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1', '[9*]n1nc([14*])nc1[14*]', '[15*]C1CC1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])nc1[14*]', ['6', '14']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1ccccc1Cl', ['9', '16']], ['[9*]n1nc([14*])nc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CC(=O)c1cccc(OC(C)C(=O)Nc2ccccc2C#N)c1 | {
"ESOL (logS)": -7.1168238000000015,
"LogP": 3.1668800000000017,
"Molecular Weight": 308.33700000000005,
"QED": 0.8604160207512157
} | C18H16N2O3 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(NC(=O)COc2ccccc2Cl)cc1 | {
"ESOL (logS)": -7.205393800000001,
"LogP": 3.366100000000001,
"Molecular Weight": 291.73400000000004,
"QED": 0.9186301561405632
} | C15H14ClNO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1csc(C)c1 | {
"ESOL (logS)": -7.118312800000002,
"LogP": 3.1126200000000015,
"Molecular Weight": 335.38100000000003,
"QED": 0.8499814525696673
} | C16H17NO5S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1csc(C)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c([16*])cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])cc1[1... |
C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1 | {
"ESOL (logS)": -12.981152600000005,
"LogP": 5.304100000000005,
"Molecular Weight": 429.6080000000001,
"QED": 0.3503096067456096
} | C28H35N3O | ['[4*]CC#C', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc2cc([16*])ccc2[nH]1', '[3*]O[3*]', '[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[4*]CC#C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['8', '14']], ['[4*]CCC[8*]', '[5*]N... |
Cc1ccc(CCC(C)NC2CCN(C(N)=O)CC2)cc1 | {
"ESOL (logS)": -6.6131792,
"LogP": 2.4488200000000004,
"Molecular Weight": 289.423,
"QED": 0.8744827748497007
} | C17H27N3O | ['[16*]c1ccc(C)cc1', '[4*]C(C)CC[8*]', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C(C)CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c1C | {
"ESOL (logS)": -6.218491400000001,
"LogP": 2.5175400000000003,
"Molecular Weight": 359.42600000000016,
"QED": 0.6371896211756423
} | C19H25N3O4 | ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', '[6*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCCC2C)C1=O'] | [['[6*]C(=O)C[8*]', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[6*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCCC2C)C1=O', ['8', '10']]] |
COCCNC(=O)CCN | {
"ESOL (logS)": -3.5479920000000007,
"LogP": -0.9021999999999988,
"Molecular Weight": 146.18999999999997,
"QED": 0.49383610386638976
} | C6H14N2O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CCN'] | [['[1*]C(=O)CCN', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
OCc1csc(N2CCC3(CC2)OCCCC3O)n1 | {
"ESOL (logS)": -3.2769531999999995,
"LogP": 1.1457000000000002,
"Molecular Weight": 284.3809999999999,
"QED": 0.8525199422266667
} | C13H20N2O3S | ['[8*]CO', '[14*]c1csc([14*])n1', '[5*]N1CCC2(CC1)OCCCC2O'] | [['[5*]N1CCC2(CC1)OCCCC2O', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]CO', '[14*]c1csc([14*])n1', ['8', '14']]] |
O=C(NCc1cccc2cccnc12)c1c[nH]c2ccccc2c1=O | {
"ESOL (logS)": -5.665994800000001,
"LogP": 3.0063000000000004,
"Molecular Weight": 329.3590000000001,
"QED": 0.6065820292620807
} | C20H15N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2cccnc12', '[16*]c1c[nH]c2ccccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
COc1ccc(-c2cn(C[C@H]3C[C@@H]4CC[NH+]3C[C@@H]4C(=O)NCc3ccc(F)cc3)nn2)cc1 | {
"ESOL (logS)": -8.4239106,
"LogP": 1.7025,
"Molecular Weight": 450.5380000000001,
"QED": 0.5748871588068258
} | C25H29FN5O2+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[13*][C@H]1C[C@@H]2CC[NH+]1C[C@@H]2[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1C[C@@H]2CC[NH+]1C[C@@H]2[15*]', ['6', '15']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[13*][C@H]1C[C@@H]2CC[NH+]1C[C@@H]2[15*]', ['8... |
CC1(C(=O)NCCn2cc(Cl)cn2)Oc2ccccc2NC1=O | {
"ESOL (logS)": -5.3223056,
"LogP": 1.4424999999999997,
"Molecular Weight": 334.7630000000001,
"QED": 0.8285559609482435
} | C15H15ClN4O3 | ['[13*]C1(C)Oc2ccccc2NC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1(C)Oc2ccccc2NC1=O', ['6', '13']], ['[4*]CC[8*]', '[9*]n1cc(Cl)cn1', ['8', '9']]] |
Cc1n[nH]c2cnc(-c3cncc(N4CCC(N)CC4)n3)cc12 | {
"ESOL (logS)": -3.750154,
"LogP": 1.6508199999999997,
"Molecular Weight": 309.37700000000007,
"QED": 0.746923290557096
} | C16H19N7 | ['[14*]c1cc2c(C)n[nH]c2cn1', '[14*]c1cncc([14*])n1', '[5*]N1CCC(N)CC1'] | [['[5*]N1CCC(N)CC1', '[14*]c1cncc([14*])n1', ['5', '14']], ['[14*]c1cc2c(C)n[nH]c2cn1', '[14*]c1cncc([14*])n1', ['14', '14']]] |
C[C@H]([NH2+]C1CCN(c2nccs2)CC1)c1cccc(N2CCOC2=O)c1 | {
"ESOL (logS)": -6.967365400000002,
"LogP": 2.3931000000000013,
"Molecular Weight": 373.5020000000002,
"QED": 0.8741906356666179
} | C19H25N4O2S+ | ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', '[5*]N1CCC([15*])CC1', '[14*]c1nccs1', '[16*]c1cccc([16*])c1', '[10*]N1CCOC1=O'] | [['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nccs1', ['5', '14']], ['[5*][NH2+][5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*][C@H]([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1CCOC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
C=Cc1cn(-c2ccc(Cl)cc2)nn1 | {
"ESOL (logS)": -4.012148600000001,
"LogP": 2.5637000000000008,
"Molecular Weight": 205.648,
"QED": 0.7546299612572075
} | C10H8ClN3 | ['[9*]n1cc(C=C)nn1', '[16*]c1ccc(Cl)cc1'] | [['[9*]n1cc(C=C)nn1', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
COC(=O)c1nc2ccccc2nc1NCc1ccncc1 | {
"ESOL (logS)": -5.6895518,
"LogP": 2.4235000000000007,
"Molecular Weight": 294.314,
"QED": 0.7446278109626686
} | C16H14N4O2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2ccccc2nc1[14*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2nc1[14*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCCc1nc(N2CCCC2)sc1-c1nnc(NC)s1 | {
"ESOL (logS)": -6.981956800000001,
"LogP": 3.256000000000001,
"Molecular Weight": 309.464,
"QED": 0.9185217571615036
} | C13H19N5S2 | ['[8*]CCC', '[14*]c1nc([14*])c([14*])s1', '[5*]N1CCCC1', '[14*]c1nnc([14*])s1', '[5*]NC'] | [['[5*]N1CCCC1', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[5*]NC', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CCC', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[14*]c1nc([14*])c([14*])s1', '[14*]c1nnc([14*])s1', ['14', '14']]] |
Cc1cc(N2c3ccccc3C[C@@H]2C)c([C@@H](C)[NH3+])cc1F | {
"ESOL (logS)": -5.1748168,
"LogP": 3.5197200000000013,
"Molecular Weight": 285.38599999999997,
"QED": 0.8989518978485129
} | C18H22FN2+ | ['[16*]c1cc(C)c(F)cc1[16*]', '[5*]N1c2ccccc2C[C@@H]1C', '[8*][C@@H](C)[NH3+]'] | [['[5*]N1c2ccccc2C[C@@H]1C', '[16*]c1cc(C)c(F)cc1[16*]', ['5', '16']], ['[8*][C@@H](C)[NH3+]', '[16*]c1cc(C)c(F)cc1[16*]', ['8', '16']]] |
CCC(C)NC(=O)CN(C)C(=O)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -6.4150485999999995,
"LogP": 2.1545999999999994,
"Molecular Weight": 287.363,
"QED": 0.8847018348410841
} | C16H21N3O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1ccc2c(c1)CCC2 | {
"ESOL (logS)": -5.864397600000001,
"LogP": 2.0836,
"Molecular Weight": 346.4080000000002,
"QED": 0.8853023124845173
} | C17H18N2O4S | ['[3*]OC', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', ['6', '16']]] |
CCN(CCOc1cccc(F)c1)Cc1nc2ccccc2c(=O)[nH]1 | {
"ESOL (logS)": -8.673346200000001,
"LogP": 2.9631000000000007,
"Molecular Weight": 341.386,
"QED": 0.7177395985783068
} | C19H20FN3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1', '[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']]] |
CC1(C)C/C(=N\O)c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)N1 | {
"ESOL (logS)": -5.3783662,
"LogP": 4.885600000000003,
"Molecular Weight": 341.361,
"QED": 0.43603768045178304
} | C19H17F2N3O | ['[16*]c1c(F)cc2c(c1F)/C(=N/O)CC(C)(C)N2', '[16*]c1cccc2cc[nH]c12'] | [['[16*]c1c(F)cc2c(c1F)/C(=N/O)CC(C)(C)N2', '[16*]c1cccc2cc[nH]c12', ['16', '16']]] |
CCn1cc[nH+]c1-c1cccc(NC(=O)c2cnc([C@@H]3CCCO3)s2)c1 | {
"ESOL (logS)": -7.670836000000002,
"LogP": 3.549400000000002,
"Molecular Weight": 369.47000000000014,
"QED": 0.7475971312985659
} | C19H21N4O2S+ | ['[8*]CC', '[9*]n1cc[nH+]c1[14*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*][C@@H]1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[8*]CC', '[9*]n1cc[nH+]c1[14*]', ['8', '9']], ['[13*][C@@H]1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']], ['[9*]n1cc[nH+]c1[14*]', '[16*]c1cccc([16*])c1', ['14', '16'... |
CN1CCN(C2CCN(CC(=O)NCC(F)(F)F)CC2)C1=O | {
"ESOL (logS)": -4.847373200000001,
"LogP": 0.4967,
"Molecular Weight": 322.3310000000001,
"QED": 0.819860580842467
} | C13H21F3N4O2 | ['[10*]N1CCN(C)C1=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[10*]N1CCN(C)C1=O', '[5*]N1CCC([15*])CC1', ['10', '15']]] |
O=C(NCC1CC(=O)N(Cc2ccc(F)cc2)C1)C1CC1 | {
"ESOL (logS)": -6.2133476000000005,
"LogP": 1.7003999999999997,
"Molecular Weight": 290.3380000000001,
"QED": 0.8970748433755462
} | C16H19FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1noc2nc(C3CC3)cc(C(=O)NCC(=O)NC(C)C)c12 | {
"ESOL (logS)": -6.0871408,
"LogP": 1.66302,
"Molecular Weight": 316.36100000000005,
"QED": 0.8741515235570124
} | C16H20N4O3 | ['[14*]c1cc([16*])c2c(C)noc2n1', '[15*]C1CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[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']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)noc2n1', ['6', '16']], ['[14*]c1cc([16*])c2c(C)noc2n1', '[15*]C1CC1', ['14', '15']]] |
CN1C(=O)c2ccc(S(N)(=O)=O)cc2C1=O | {
"ESOL (logS)": -1.4621619999999995,
"LogP": -0.4401999999999999,
"Molecular Weight": 240.23999999999995,
"QED": 0.6726342527031745
} | C9H8N2O4S | ['CN1C(=O)c2ccc(S(N)(=O)=O)cc2C1=O'] | [] |
CCc1ccc(NC(=O)COc2c(OC)cccc2OC)cc1 | {
"ESOL (logS)": -8.714018800000002,
"LogP": 3.2837000000000023,
"Molecular Weight": 315.369,
"QED": 0.8516567605915593
} | C18H21NO4 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '... |
N#Cc1ccc(Cn2cncc2CNC2CCN(c3cccc(Cl)c3)C2=O)cc1 | {
"ESOL (logS)": -8.512007200000001,
"LogP": 3.351580000000002,
"Molecular Weight": 405.88900000000007,
"QED": 0.6820559702492972
} | C22H20ClN5O | ['[16*]c1ccc(C#N)cc1', '[8*]C[8*]', '[9*]n1cncc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[10*]N1CCC([15*])C1=O', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[8*]C[8*]', '[9*]n1cncc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cncc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[10*]N1CCC([15*])C1=O', '[16*]c1cccc(Cl)c1', ['10', '16']]] |
COc1ncccc1C(=O)Nc1ccc(C(C)N2CCOCC2)cc1 | {
"ESOL (logS)": -6.984239200000002,
"LogP": 2.7357000000000014,
"Molecular Weight": 341.4110000000002,
"QED": 0.9058736541005383
} | C19H23N3O3 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C([8*])C', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O/N=C/c1cc[n+](Cc2ccco2)cc1.[Cl-] | {
"ESOL (logS)": -2.285103800000001,
"LogP": -1.572499999999999,
"Molecular Weight": 238.67400000000004,
"QED": 0.30401936701321763
} | C11H11ClN2O2 | ['[8*]C[n+]1ccc(/C=N/O)cc1', '[14*]c1ccco1', '[Cl-]'] | [['[8*]C[n+]1ccc(/C=N/O)cc1', '[14*]c1ccco1', ['8', '14']]] |
Cc1nn(C)c(C)c1C(=O)NCCNc1ccc(C(F)(F)F)cn1 | {
"ESOL (logS)": -6.6386526,
"LogP": 2.2926399999999996,
"Molecular Weight": 341.337,
"QED": 0.8188041065275543
} | C15H18F3N5O | ['[16*]c1c(C)nn(C)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(C)nn(C)c1C', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
C(=N/OCc1ccc(Oc2ccccc2)cc1)\c1c(-c2ccc3ccccc3c2)nc2occn12 | {
"ESOL (logS)": -11.939946000000003,
"LogP": 7.090500000000005,
"Molecular Weight": 459.50500000000017,
"QED": 0.1888386467439156
} | C29H21N3O3 | ['[3*]O/N=C/c1c([14*])nc2occn12', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1ccc2ccccc2c1'] | [['[3*]O/N=C/c1c([14*])nc2occn12', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[3*]O/N=C/c1c([14*])nc2occn12', '[16*]c1ccc2ccccc2c1', ['14', '16']]] |
COC(=O)CC(NC(=O)c1ccc(Br)cc1F)C1CC1 | {
"ESOL (logS)": -7.085527000000002,
"LogP": 2.659700000000001,
"Molecular Weight": 344.1800000000001,
"QED": 0.8359139942633247
} | C14H15BrFNO3 | ['[3*]OC', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1F', '[15*]C1CC1'] | [['[1*]C(=O)CC([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1F', ['6', '16']], ['[1*]C(=O)CC([4*])[8*]', '[15*]C1CC1', ['8', '15']]] |
CCNC(=O)CN(C)c1nc2c(cc1C#N)CCC2 | {
"ESOL (logS)": -4.7106113999999994,
"LogP": 1.01428,
"Molecular Weight": 258.325,
"QED": 0.8749237443146458
} | C14H18N4O | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[14*]c1nc2c(cc1C#N)CCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc2c(cc1C#N)CCC2', ['5', '14']]] |
CCCCCC[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(=O)O | {
"ESOL (logS)": -18.248882400000003,
"LogP": 5.884700000000006,
"Molecular Weight": 676.6969999999999,
"QED": 0.1497430414509245
} | C33H50BrN5O5 | ['[4*][C@H](CCCCCC)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1c(Br)[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1[C@H](C)CCC[C@@H]1C'] | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1[C@H](C)CCC[C@@H]1C', ['1', '5']], ['[4*][C@H](CCCCCC)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5'... |
FC(F)(F)c1ccc(N2CCN(CCOc3ccc4ccccc4c3)CC2)cc1 | {
"ESOL (logS)": -9.012300800000002,
"LogP": 5.059600000000005,
"Molecular Weight": 400.4440000000001,
"QED": 0.5954827700761122
} | C23H23F3N2O | ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Nc1ccc(C(=O)c2cc3c(cc2Cl)OCCO3)cc1 | {
"ESOL (logS)": -4.628623600000001,
"LogP": 2.924400000000001,
"Molecular Weight": 289.71799999999996,
"QED": 0.6819333028712438
} | C15H12ClNO3 | ['[16*]c1ccc(N)cc1', '[6*]C([6*])=O', '[16*]c1cc2c(cc1Cl)OCCO2'] | [['[6*]C([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cc2c(cc1Cl)OCCO2', ['6', '16']]] |
CC(=O)c1ccc(OCC(=O)NCc2nc3ccccc3s2)cc1 | {
"ESOL (logS)": -8.006787800000001,
"LogP": 3.1941000000000015,
"Molecular Weight": 340.404,
"QED": 0.6998373190032253
} | C18H16N2O3S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2s1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
CCCNS(=O)(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1 | {
"ESOL (logS)": -7.860475600000001,
"LogP": 2.935620000000001,
"Molecular Weight": 332.42500000000007,
"QED": 0.8538221121723863
} | C17H20N2O3S | ['[4*]CCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
Nc1cc(C(=O)Nc2ccccc2)c2ccccc2n1 | {
"ESOL (logS)": -4.556119000000001,
"LogP": 3.069300000000001,
"Molecular Weight": 263.3,
"QED": 0.7462313754960743
} | C16H13N3O | ['[16*]c1cc(N)nc2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(N)nc2ccccc12', ['6', '16']]] |
Cc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1F.Cl | {
"ESOL (logS)": -9.049378400000002,
"LogP": 4.463520000000004,
"Molecular Weight": 358.28400000000005,
"QED": 0.7989930275519069
} | C18H22Cl2FNO | ['[16*]c1ccc(C)c(F)c1', '[4*]C(C)C[8*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1cccc(Cl)c1', 'Cl'] | [['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1ccc(C)c(F)c1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@H](CC[C@@]24CCC(=O)O4)[C@@H]13 | {
"ESOL (logS)": -4.722322600000004,
"LogP": 3.124500000000002,
"Molecular Weight": 414.4980000000003,
"QED": 0.4843337144772066
} | C24H30O6 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@H](CC[C@@]24CCC(=O)O4)[C@@H]13'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@H](CC[C@@]24CCC(=O)O4)[C@@H]13', ['6', '15']]] |
N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C4CC4)C=C(CF)OC(N)=N3)c2)nc1 | {
"ESOL (logS)": -7.533671600000002,
"LogP": 3.1482800000000006,
"Molecular Weight": 409.3960000000001,
"QED": 0.787595219547714
} | C21H17F2N5O2 | ['[14*]c1ccc(C#N)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[13*]C1([13*])C=C(CF)OC(N)=N1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(C#N)cn1', ['6', '14']], ['[13*]C1([13*])C=C(CF)OC(N)=N1', '[15*]C1CC1', ['13', '15']], ['[13*]C1([13*])C=C(CF)OC(N)=N1', '[16*]c1ccc(F)c([16*])c1', ['13', '16']]] |
CC1=CO[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3 | {
"ESOL (logS)": -3.2029694000000006,
"LogP": 3.136000000000002,
"Molecular Weight": 266.337,
"QED": 0.6311713600751607
} | C15H22O4 | ['CC1=CO[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3'] | [] |
CCC(=O)c1ccc(OCC(=O)N2CCOc3ccc(F)cc32)cc1 | {
"ESOL (logS)": -7.435158800000001,
"LogP": 3.222800000000002,
"Molecular Weight": 343.354,
"QED": 0.7824017732533948
} | C19H18FNO4 | ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCOc2ccc(F)cc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOc2ccc(F)cc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(OC)c1OC | {
"ESOL (logS)": -6.135530200000002,
"LogP": 2.7769000000000013,
"Molecular Weight": 330.3360000000001,
"QED": 0.9290465284803439
} | C18H18O6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[15*][C@@H]1COc2cc(O)ccc2C1=O', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[15*][C@@H]1COc2cc(O)ccc2C1=O', '[16*]c1ccc([16*])c([16*])c1[16*]', ['15', '16']]] |
CNC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1 | {
"ESOL (logS)": -8.1408128,
"LogP": 3.311140000000001,
"Molecular Weight": 339.48300000000006,
"QED": 0.8482259615230298
} | C21H29N3O | ['[5*]NC', '[1*]C(=O)C[8*]', '[14*]c1nc(C)c([16*])c([16*])c1[16*]', '[8*]CC(C)C', '[8*]CN', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[8*]CC(C)C', '[14*]c1nc(C)c([16*])c([16*])c1[16*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1nc(C)c([16*])c([16*])c1[16*]', ['8', '16']], ['[8*]CN', '[14*]c1nc(C)c([16*])c([16*])c1[16*]', ['8', '16']], ['[14*]c1nc(C)c([16*])c([16*])c1[16*]', '[16*]c1ccc(C)cc1', ['16', '16']]... |
CC[NH+]1CCN(CCCNC(=O)c2ccc3ccccc3n2)CC1 | {
"ESOL (logS)": -6.342515400000002,
"LogP": 0.5751000000000017,
"Molecular Weight": 327.4520000000001,
"QED": 0.7631310421263313
} | C19H27N4O+ | ['[4*]CC', '[5*]N1CC[NH+]([5*])CC1', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']]] |
CNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -10.567139600000004,
"LogP": 4.051120000000004,
"Molecular Weight": 427.57000000000033,
"QED": 0.5291324794513139
} | C23H29N3O3S | ['[5*]N([5*])C(=S)NC', '[4*]CC[8*]', '[16*]c1c(C)[nH]c2ccccc12', '[4*]C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[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']], ['[4*]CC[8*]', '[5*]N([5*])C(=S)NC', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C(=S)NC', ['4', '5']], ['[4*]CC[8*]', '[16*]c1c(C)[nH]... |
CCC(C)C1=CC(/C=C/C(=O)c2cccs2)=C/C(=C\NCCNc2ccnc3cc(Cl)ccc23)C1=O | {
"ESOL (logS)": -14.180262400000004,
"LogP": 6.755800000000005,
"Molecular Weight": 518.0820000000002,
"QED": 0.1765663167635614
} | C29H28ClN3O2S | ['[5*]N/C=C1\\C=C(C=[7*])C=C(C(C)CC)C1=O', '[6*]C(=O)C=[7*]', '[14*]c1cccs1', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[4*]CC[4*]', '[5*]N/C=C1\\C=C(C=[7*])C=C(C(C)CC)C1=O', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[6*]C(=O)C=[7*]', '[14*]c1cccs1', ['6', '14']], ['[5*]N/C=C1\\C=C(C=[7*])C=C(C(C)CC)C1=O', '[6*]C(=O)C=[7*]', ['7', '7']]] |
CCn1nc(-c2cc(C)ccc2OC)cc(CO)c1=O | {
"ESOL (logS)": -5.200681599999999,
"LogP": 1.7395199999999997,
"Molecular Weight": 274.32,
"QED": 0.9220188578661165
} | C15H18N2O3 | ['[8*]CC', '[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1ccc(C)cc1[16*]', '[3*]OC', '[8*]CO'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[8*]CC', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '9']], ['[8*]CO', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '16']], ['[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1ccc(C)cc1[16*]', ['14', '16']]] |
CC(=O)c1cc2c(cc1NC(=O)C(C)Oc1ccc(C)cc1)OCO2 | {
"ESOL (logS)": -7.359812200000001,
"LogP": 3.332320000000001,
"Molecular Weight": 341.36300000000006,
"QED": 0.8445492984541505
} | C19H19NO5 | ['[6*]C(C)=O', '[16*]c1cc2c(cc1[16*])OCO2', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc2c(cc1[16*])OCO2', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cc2c(cc1[16*])OCO2', ['6', '16']]] |
OC(CN(CCCOc1ccccc1)Cc1ccc(F)cc1)(Cn1cncn1)c1ccc(F)cc1F | {
"ESOL (logS)": -14.205839600000003,
"LogP": 4.554500000000004,
"Molecular Weight": 496.5330000000002,
"QED": 0.2916617114804095
} | C27H27F3N4O2 | ['[4*]CC([8*])(O)C[8*]', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[9*]n1cncn1', '[16*]c1ccc(F)cc1F'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC([8*])(O)C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])(O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]CC([8*])(O)C[8*]', '[1... |
NC(=O)COc1ccc(OC(=O)Cc2ccc(F)cc2F)cc1 | {
"ESOL (logS)": -7.187439799999999,
"LogP": 1.9769999999999996,
"Molecular Weight": 321.27899999999994,
"QED": 0.6516346985367403
} | C16H13F2NO4 | ['[4*]CC(N)=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CC(CO)C(C)NC(=O)Nc1ccnn1C1CCCCC1 | {
"ESOL (logS)": -6.495094800000001,
"LogP": 2.526700000000001,
"Molecular Weight": 294.3990000000001,
"QED": 0.7804605641448825
} | C15H26N4O2 | ['[4*]C(C)C(C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[9*]n1nccc1[14*]', '[15*]C1CCCCC1', ['9', '15']]] |
O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1)N/N=C/c1ccccc1 | {
"ESOL (logS)": -13.450663800000001,
"LogP": 3.0372000000000012,
"Molecular Weight": 614.0690000000002,
"QED": 0.0709310484526465
} | C24H20ClN9O5S2 | ['[4*]CC(=O)N/N=C/c1ccccc1', '[11*]S[11*]', '[6*]C(=O)Nn1c([14*])nnc1[14*]', '[8*]C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)CCl', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(=O)CCl', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)N/N=C/c1ccccc1', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[6*]C(=O)Nn1c([14*])nnc1[14*]', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']], ['[8*]C[8*]', '[6*]C(=O)Nn1c([14*])nnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1csc([... |
C=CCc1ccc(OCC(=O)NCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 | {
"ESOL (logS)": -10.6249818,
"LogP": 2.1216999999999997,
"Molecular Weight": 415.53400000000016,
"QED": 0.402431126275398
} | C23H33N3O4 | ['[8*]CC=C', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C1=CC(C)(C)NC1(C)C', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C1=CC(C)(C)NC1(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[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*]N[5*]', ['4', '5']], ['[4*]CC[4*]', ... |
CC(C)(C)Oc1cc(C(=O)NC[C@@H]2CCO[C@H]2c2ccccc2)ccn1 | {
"ESOL (logS)": -7.780485000000001,
"LogP": 3.7665000000000024,
"Molecular Weight": 354.45,
"QED": 0.8878969426421877
} | C21H26N2O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1OCC[C@H]1[15*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C[8*]', '[13*][C@@H]1OCC[C@H]1[15*]', ['8', '15']], ['[13*][C@@H]1OCC[C@H]1[15... |
N#Cc1c(-c2csc(-c3no[n+]([O-])c3C#N)c2)no[n+]1[O-] | {
"ESOL (logS)": -2.642836,
"LogP": 0.06826000000000013,
"Molecular Weight": 302.231,
"QED": 0.6020814401060097
} | C10H2N6O4S | ['[14*]c1no[n+]([O-])c1C#N', '[14*]c1cc([16*])cs1', '[14*]c1no[n+]([O-])c1C#N'] | [['[14*]c1cc([16*])cs1', '[14*]c1no[n+]([O-])c1C#N', ['14', '14']], ['[14*]c1no[n+]([O-])c1C#N', '[14*]c1cc([16*])cs1', ['14', '16']]] |
Nc1cnc(CCOc2ccc(Cl)cc2Cl)nc1 | {
"ESOL (logS)": -6.113578200000001,
"LogP": 2.9871000000000016,
"Molecular Weight": 284.146,
"QED": 0.9371354369231729
} | C12H11Cl2N3O | ['[14*]c1ncc(N)cn1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', ['3', '16']], ['[4*]CC[8*]', '[14*]c1ncc(N)cn1', ['8', '14']]] |
O=C(NCCc1ccc(C(F)(F)F)cc1)n1ccnc1 | {
"ESOL (logS)": -5.2546175999999996,
"LogP": 2.7023,
"Molecular Weight": 283.253,
"QED": 0.9410762359332213
} | C13H12F3N3O | ['[1*]C(=O)n1ccnc1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)n1ccnc1', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
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