smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=c1cc(-c2ccc(Cl)c(Cl)c2)[nH]c2c(-c3cc[nH]n3)cnn12 | {
"ESOL (logS)": -5.203792400000001,
"LogP": 3.3865000000000016,
"Molecular Weight": 346.177,
"QED": 0.5839720855200379
} | C15H9Cl2N5O | ['[14*]c1cc(=O)n2ncc([16*])c2[nH]1', '[16*]c1ccc(Cl)c(Cl)c1', '[14*]c1cc[nH]n1'] | [['[14*]c1cc(=O)n2ncc([16*])c2[nH]1', '[16*]c1ccc(Cl)c(Cl)c1', ['14', '16']], ['[14*]c1cc[nH]n1', '[14*]c1cc(=O)n2ncc([16*])c2[nH]1', ['14', '16']]] |
Cc1nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)ncc1Cl | {
"ESOL (logS)": -5.7417708,
"LogP": 2.36662,
"Molecular Weight": 427.8710000000001,
"QED": 0.6380749215333178
} | C20H19ClFN7O | ['[14*]c1ncc(Cl)c(C)n1', '[5*]N1CC2CN([5*])CC2C1', '[1*]C([6*])=O', '[16*]c1cccc(F)c1[16*]', '[9*]n1nccn1'] | [['[1*]C([6*])=O', '[5*]N1CC2CN([5*])CC2C1', ['1', '5']], ['[5*]N1CC2CN([5*])CC2C1', '[14*]c1ncc(Cl)c(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1[16*]', ['6', '16']], ['[9*]n1nccn1', '[16*]c1cccc(F)c1[16*]', ['9', '16']]] |
COc1ccccc1NC(=O)C[C@@H]1CSc2nccc(=O)n21 | {
"ESOL (logS)": -5.5200190000000005,
"LogP": 1.9274999999999998,
"Molecular Weight": 317.37,
"QED": 0.8723508681495257
} | C15H15N3O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[C@@H]1CSc2nccc(=O)n21'] | [['[1*]C(=O)C[C@@H]1CSc2nccc(=O)n21', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
Cc1cc(N)ccc1S(=O)(=O)NCCC1CCCC1 | {
"ESOL (logS)": -6.495502400000001,
"LogP": 2.4358200000000005,
"Molecular Weight": 282.40900000000005,
"QED": 0.8147195168751855
} | C14H22N2O2S | ['[12*]S(=O)(=O)c1ccc(N)cc1C', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1CCCC1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1C', ['5', '12']], ['[4*]CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CCc1ccc(S(=O)(=O)N2CCN(CC(N)=O)CC2)s1 | {
"ESOL (logS)": -5.176426200000001,
"LogP": 0.10210000000000058,
"Molecular Weight": 317.43600000000004,
"QED": 0.8348122345028988
} | C12H19N3O3S2 | ['[8*]CC', '[12*]S(=O)(=O)c1ccc([14*])s1', '[5*]N1CCN([5*])CC1', '[4*]CC(N)=O'] | [['[4*]CC(N)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([14*])s1', ['8', '14']]] |
O=C(OCc1nnc(-c2ccco2)o1)[C@@H]1CS[C@]2(c3ccccc3)CCC(=O)N12 | {
"ESOL (logS)": -7.429989800000001,
"LogP": 2.9636000000000005,
"Molecular Weight": 411.4390000000002,
"QED": 0.5911405420345177
} | C20H17N3O5S | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[14*]c1ccco1', '[13*][C@@H]1CS[C@]2([13*])CCC(=O)N12', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[13*][C@@H]1CS[C@]2([13*])CCC(=O)N12', ['6', '13']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[13*][C@@H]1CS[C@]2([13*])CCC(=O)N12', '[16*]c1ccccc1', ['13', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1ccco1',... |
CN(CCN1CCOCC1)C(=O)Cc1coc(-c2ccccc2)n1 | {
"ESOL (logS)": -7.047340999999999,
"LogP": 1.6746999999999999,
"Molecular Weight": 329.4,
"QED": 0.8068331892529997
} | C18H23N3O3 | ['[5*]N([5*])C', '[4*]CC[4*]', '[5*]N1CCOCC1', '[1*]C(=O)C[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCN(Cc1ccncc1)C(=O)c1cn(CCC2CCCCC2)nn1 | {
"ESOL (logS)": -8.889699800000002,
"LogP": 3.3058000000000023,
"Molecular Weight": 341.4590000000002,
"QED": 0.7749178157650921
} | C19H27N5O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[8*]CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[8*]CC[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CC[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccncc1',... |
CN(CC(=O)NC(C)(C)C)C(=O)Cc1ccc(Br)cc1 | {
"ESOL (logS)": -6.207504800000001,
"LogP": 2.3647,
"Molecular Weight": 341.24899999999997,
"QED": 0.9141045292496537
} | C15H21BrN2O2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[1*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
N#CC(C(=O)c1cccnc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.9782954,
"LogP": 4.607780000000003,
"Molecular Weight": 440.87000000000006,
"QED": 0.258597581220881
} | C26H18ClN2OP | ['[6*]C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1', '[16*]c1cccnc1Cl'] | [['[6*]C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1', '[16*]c1cccnc1Cl', ['6', '16']]] |
Cc1nc2nc(C)c3c(=O)n(-c4ccccc4)ccc3n2n1 | {
"ESOL (logS)": -3.2786480000000005,
"LogP": 2.0452399999999997,
"Molecular Weight": 291.314,
"QED": 0.5381382976359229
} | C16H13N5O | ['[9*]n1ccc2c(c(C)nc3nc(C)nn32)c1=O', '[16*]c1ccccc1'] | [['[9*]n1ccc2c(c(C)nc3nc(C)nn32)c1=O', '[16*]c1ccccc1', ['9', '16']]] |
Cc1noc(C(C)C)c1C(=O)NS(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.342852400000001,
"LogP": 2.878520000000001,
"Molecular Weight": 342.804,
"QED": 0.922293507529975
} | C14H15ClN2O4S | ['[14*]c1onc(C)c1[16*]', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[8*]C(C)C', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
Cc1cccc2cc(C(=O)N3CC4CCCC(C3)C(=O)N4)n(C)c12 | {
"ESOL (logS)": -3.7368289999999993,
"LogP": 2.2274199999999995,
"Molecular Weight": 325.412,
"QED": 0.8740029420193663
} | C19H23N3O2 | ['[14*]c1cc2cccc(C)c2n1C', '[1*]C([6*])=O', '[5*]N1CC2CCCC(C1)C(=O)N2'] | [['[1*]C([6*])=O', '[5*]N1CC2CCCC(C1)C(=O)N2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cccc(C)c2n1C', ['6', '14']]] |
Cc1ccc(S(=O)(=O)N2C[C@H](NS(C)(=O)=O)C[C@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1 | {
"ESOL (logS)": -9.411762000000003,
"LogP": 0.6022200000000031,
"Molecular Weight": 493.60700000000026,
"QED": 0.4923593476687281
} | C22H27N3O6S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](C=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C=O)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1C[C@H]([15*... |
COc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1 | {
"ESOL (logS)": -5.7627494,
"LogP": 2.2546,
"Molecular Weight": 291.3469999999999,
"QED": 0.798449949864246
} | C16H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@H](C(C)C)C(=O)O[C@H]2C)c(NCCCCCN)c1=O | {
"ESOL (logS)": -17.922779799999997,
"LogP": 1.6843399999999995,
"Molecular Weight": 1340.5879999999997,
"QED": 0.07594803994266705
} | C67H97N13O16 | ['[16*]c1c2nc3c([16*])ccc(C)c3oc-2c(C)c(=O)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[13*][C@H]1NC(=O)[C@@H]([15*])[C@@H](C)OC(=O)[C@H]([13*])N(C)C(=O)CN(C)C(=O)[C@H]2CCCN2C1=O', '[8*]C(C)C', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([15*])[C@H](C)OC(=O)[C@@H]([13*])N(C)C(=O)CN(C)C(=O)[C@@H]2CC... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2nc3c([16*])ccc(C)c3oc-2c(C)c(=O)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[13*][C@H]1NC(=O)[C@@H]([15*])[C@@H](C)OC(=O)[C@H]([13*])N(C)C(=O)CN(C)C(=O)[C@H]2CCCN2C1=O', [... |
Cn1cccc1C(=O)Nc1cccc(N2CCCC2=O)c1 | {
"ESOL (logS)": -5.0672982,
"LogP": 2.4042000000000003,
"Molecular Weight": 283.33099999999996,
"QED": 0.9400998605623182
} | C16H17N3O2 | ['[14*]c1cccn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
Cc1noc(C2CC3CN(S(=O)(=O)c4ccccc4C)CC3O2)n1 | {
"ESOL (logS)": -4.9877526,
"LogP": 1.83714,
"Molecular Weight": 349.4120000000001,
"QED": 0.8403686835754303
} | C16H19N3O4S | ['[14*]c1nc(C)no1', '[5*]N1CC2CC([13*])OC2C1', '[12*]S(=O)(=O)c1ccccc1C'] | [['[5*]N1CC2CC([13*])OC2C1', '[12*]S(=O)(=O)c1ccccc1C', ['5', '12']], ['[5*]N1CC2CC([13*])OC2C1', '[14*]c1nc(C)no1', ['13', '14']]] |
CC(C)[NH+]1C[C@@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2C1 | {
"ESOL (logS)": -3.184667000000001,
"LogP": -0.5154999999999978,
"Molecular Weight": 276.36,
"QED": 0.808339928578563
} | C15H22N3O2+ | ['[4*]C(C)C', '[5*][NH+]1C[C@@H]2OCC(=O)N([10*])[C@@H]2C1', '[8*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C(C)C', '[5*][NH+]1C[C@@H]2OCC(=O)N([10*])[C@@H]2C1', ['4', '5']], ['[8*]C[8*]', '[5*][NH+]1C[C@@H]2OCC(=O)N([10*])[C@@H]2C1', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CN(C)C(=O)C1CN(Cc2cccnc2)CCN1Cc1cccnc1 | {
"ESOL (logS)": -6.1028026,
"LogP": 1.2511999999999992,
"Molecular Weight": 339.4430000000001,
"QED": 0.8206300016658867
} | C19H25N5O | ['[5*]N(C)C', '[1*]C([6*])=O', '[5*]N1CCN([5*])C([13*])C1', '[4*]C[8*]', '[16*]c1cccnc1', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])C([13*])C1', ['6', '13']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Nc1cc(Cl)c(F)c(S(=O)(=O)[N-]c2cccnc2)c1 | {
"ESOL (logS)": -5.390228400000001,
"LogP": 2.8504000000000005,
"Molecular Weight": 300.72200000000004,
"QED": 0.8829031486580408
} | C11H8ClFN3O2S- | ['[12*]S(=O)(=O)c1cc(N)cc(Cl)c1F', '[5*][N-][5*]', '[16*]c1cccnc1'] | [['[5*][N-][5*]', '[12*]S(=O)(=O)c1cc(N)cc(Cl)c1F', ['5', '12']], ['[5*][N-][5*]', '[16*]c1cccnc1', ['5', '16']]] |
CC(C)(CCn1cnc2c(O)ncnc21)CCP(=O)(O)O | {
"ESOL (logS)": -6.5896284,
"LogP": 1.5159999999999996,
"Molecular Weight": 314.28200000000004,
"QED": 0.6908667767446403
} | C12H19N4O4P | ['[8*]CCC(C)(C)CCP(=O)(O)O', '[9*]n1cnc2c(O)ncnc21'] | [['[8*]CCC(C)(C)CCP(=O)(O)O', '[9*]n1cnc2c(O)ncnc21', ['8', '9']]] |
CCOc1ccc(Cl)c(C(=O)NC(C)C(N)=O)n1 | {
"ESOL (logS)": -5.2930638,
"LogP": 0.7372999999999998,
"Molecular Weight": 271.704,
"QED": 0.8256385559201174
} | C11H14ClN3O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc(Cl)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(Cl)c([14*])n1', ['3', '14']], ['[4*]C(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)c([14*])n1', ['6', '14']]] |
Cc1ccc(-n2nc3ccc(N)cc3n2)cc1C | {
"ESOL (logS)": -3.377733000000001,
"LogP": 2.6195400000000006,
"Molecular Weight": 238.294,
"QED": 0.662888035596551
} | C14H14N4 | ['[16*]c1ccc(C)c(C)c1', '[9*]n1nc2ccc(N)cc2n1'] | [['[9*]n1nc2ccc(N)cc2n1', '[16*]c1ccc(C)c(C)c1', ['9', '16']]] |
Cc1ccc(C(=O)NNC(=O)c2ccco2)cc1 | {
"ESOL (logS)": -3.5519266,
"LogP": 1.66282,
"Molecular Weight": 244.25000000000003,
"QED": 0.7891029054742061
} | C13H12N2O3 | ['[16*]c1ccc(C)cc1', '[6*]C(=O)NNC([6*])=O', '[14*]c1ccco1'] | [['[6*]C(=O)NNC([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
C=CCn1c(CCNC(=O)c2ccc(F)cc2)nc2ccccc21 | {
"ESOL (logS)": -8.1212572,
"LogP": 3.3339000000000016,
"Molecular Weight": 323.37100000000004,
"QED": 0.7073654550544514
} | C19H18FN3O | ['[8*]CC=C', '[9*]n1c([14*])nc2ccccc21', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CC=C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
CC(NC(=O)c1cccnc1)c1nnc2n1CCCCC2 | {
"ESOL (logS)": -4.6241912,
"LogP": 1.8905,
"Molecular Weight": 285.35100000000006,
"QED": 0.9343594713555643
} | C15H19N5O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[14*]c1nnc2n1CCCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C([8*])C', '[14*]c1nnc2n1CCCCC2', ['8', '14']]] |
CC(C)n1nccc1NC(=O)c1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -6.6897168,
"LogP": 3.6149000000000022,
"Molecular Weight": 313.27899999999994,
"QED": 0.9377705691019962
} | C14H14F3N3O2 | ['[8*]C(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
CCNC(=O)C1CCN(C(=O)c2ccc(NC(=O)C(C)C)cc2)CC1 | {
"ESOL (logS)": -6.7814686,
"LogP": 2.269399999999999,
"Molecular Weight": 345.44300000000015,
"QED": 0.8591518393142826
} | C19H27N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([1... |
O=C(CCCCCCn1cc(Nc2ncc(Cl)c(N3CCOCC3)n2)cn1)NO | {
"ESOL (logS)": -10.564649000000003,
"LogP": 2.3625999999999996,
"Molecular Weight": 423.90500000000026,
"QED": 0.3026275828228722
} | C18H26ClN7O3 | ['[8*]CCCCCCC(=O)NO', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N1CCOCC1'] | [['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CCCCCCC(=O)NO', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CN(CCC(F)(F)F)C(=O)Cn1ccc(=O)n(C)c1=O | {
"ESOL (logS)": -4.261533,
"LogP": -0.042200000000000015,
"Molecular Weight": 293.24500000000006,
"QED": 0.7821252548752156
} | C11H14F3N3O3 | ['[5*]N([5*])C', '[4*]CCC(F)(F)F', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)n(C)c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)n(C)c1=O', ['8', '9']]] |
Cc1ccc([C@@H](C)CN[C@@H](C)c2cnc3cc(C)nn3c2C)cc1 | {
"ESOL (logS)": -7.797809000000003,
"LogP": 4.1088600000000035,
"Molecular Weight": 322.4560000000001,
"QED": 0.7684789567518294
} | C20H26N4 | ['[16*]c1ccc(C)cc1', '[4*]C[C@@H]([8*])C', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1cnc2cc(C)nn2c1C'] | [['[4*]C[C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])C', '[16*]c1ccc(C)cc1', ['8', '16']], ['[4*][C@H]([8*])C', '[16*]c1cnc2cc(C)nn2c1C', ['8', '16']]] |
Cc1oc(-c2ccccc2)nc1C(=O)Nc1nc(CC(N)=O)cs1 | {
"ESOL (logS)": -6.638326599999999,
"LogP": 2.386619999999999,
"Molecular Weight": 342.38000000000005,
"QED": 0.7393011403305945
} | C16H14N4O3S | ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[8*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(C)o1', ['6', '14']], ['[8*]CC(N)=O', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', ['14', '16']]] |
CCCCCCCCCCC[C@@H]1CCN[C@H](C(=O)N[C@H](CO)[C@H](O)c2ccccc2)C1 | {
"ESOL (logS)": -15.920729800000002,
"LogP": 4.486200000000003,
"Molecular Weight": 432.6490000000001,
"QED": 0.30795259213771636
} | C26H44N2O3 | ['[8*]CCCCCCCCCCC', '[13*][C@@H]1C[C@H]([15*])CCN1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](CO)[C@@H]([8*])O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](CO)[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1C[C@H]([15*])CCN1', ['6', '13']], ['[8*]CCCCCCCCCCC', '[13*][C@@H]1C[C@H]([15*])CCN1', ['8', '15']], ['[4*][C@H](CO)[C@@H]([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CC(CO)C(C)NC(=O)NCC1(N2CCOCC2)CCCCC1 | {
"ESOL (logS)": -6.6909958000000005,
"LogP": 1.3376000000000001,
"Molecular Weight": 327.46900000000016,
"QED": 0.6881654241006642
} | C17H33N3O3 | ['[4*]C(C)C(C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']]] |
Cc1csc(SC(C)C(=O)NCCC(C)C)n1 | {
"ESOL (logS)": -7.5886064,
"LogP": 3.0944200000000013,
"Molecular Weight": 272.43899999999996,
"QED": 0.8091689489858859
} | C12H20N2OS2 | ['[14*]c1nc(C)cs1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']]] |
CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCCCCC2)s1 | {
"ESOL (logS)": -7.185266400000003,
"LogP": 3.4132000000000025,
"Molecular Weight": 434.9920000000003,
"QED": 0.732551696866052
} | C16H19ClN2O4S3 | ['[14*]c1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1', '[5*]N1CCCCCC1'] | [['[5*]N1CCCCCC1', '[14*]c1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1', ['5', '14']]] |
CC(C)CC(NC(=O)N1CCC(c2nc[nH]n2)CC1)c1cccs1 | {
"ESOL (logS)": -7.530263600000001,
"LogP": 3.542600000000002,
"Molecular Weight": 347.48800000000006,
"QED": 0.8685651733715667
} | C17H25N5OS | ['[4*]C([8*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc[nH]n1', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C([8*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC(C)C', '[14*]c1cccs1', ['8', '14']], ['[14*]c1nc[nH]n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COC(=O)CC(NC(=O)Cc1ccc(C)s1)c1ccc(F)cc1 | {
"ESOL (logS)": -8.019473600000001,
"LogP": 3.1587200000000015,
"Molecular Weight": 335.40000000000003,
"QED": 0.8251863349891225
} | C17H18FNO3S | ['[3*]OC', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccc(C)s1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1nn(C)c2nc(N3CCN(CC(=O)N4CCCC4)CC3)sc12 | {
"ESOL (logS)": -4.4406018,
"LogP": 1.0826199999999995,
"Molecular Weight": 348.4760000000001,
"QED": 0.8308417960426786
} | C16H24N6OS | ['[14*]c1nc2c(s1)c(C)nn2C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2c(s1)c(C)nn2C', ['5', '14']]] |
CNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4O)cc32)cc1C | {
"ESOL (logS)": -10.929867200000004,
"LogP": 5.555720000000004,
"Molecular Weight": 484.4780000000002,
"QED": 0.3199062330153161
} | C25H23F3N4O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[9*]n1cnc2c([16*])cc([16*])cc21', '[5*]N[5*]', '[4*]CCC(F)(F)F', '[3*]O[3*]', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[9*]n1cnc2c([16*])cc([16*])cc21', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1O', ['3', '16']], ['[4*]CCC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([16*])cc([16*])cc21', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['... |
COCC1c2c(cnn2C)CCN1S(=O)(=O)c1cccc(C)c1 | {
"ESOL (logS)": -5.5973624,
"LogP": 1.6630200000000002,
"Molecular Weight": 335.4290000000001,
"QED": 0.8523647246506638
} | C16H21N3O3S | ['[3*]OC', '[4*]CC1c2c(cnn2C)CCN1[5*]', '[12*]S(=O)(=O)c1cccc(C)c1'] | [['[3*]OC', '[4*]CC1c2c(cnn2C)CCN1[5*]', ['3', '4']], ['[4*]CC1c2c(cnn2C)CCN1[5*]', '[12*]S(=O)(=O)c1cccc(C)c1', ['5', '12']]] |
CS(=O)(=O)c1ccc(OCc2noc(-c3ccccc3)n2)cc1 | {
"ESOL (logS)": -6.905296000000001,
"LogP": 2.719100000000001,
"Molecular Weight": 330.365,
"QED": 0.7151751280901616
} | C16H14N2O4S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(c1ncccn1)N1CCC2(CC(Oc3ccccn3)CO2)C1 | {
"ESOL (logS)": -4.5216532,
"LogP": 1.3241999999999998,
"Molecular Weight": 326.35600000000005,
"QED": 0.846564133146375
} | C17H18N4O3 | ['[1*]C([6*])=O', '[14*]c1ncccn1', '[5*]N1CCC2(CC([15*])CO2)C1', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC([15*])CO2)C1', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC2(CC([15*])CO2)C1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1ncccn1', ['6', '14']]] |
CC1CCc2nc(NC(=O)c3ccnn3C)sc2C1 | {
"ESOL (logS)": -4.057294000000001,
"LogP": 2.2537000000000003,
"Molecular Weight": 276.36500000000007,
"QED": 0.9148907650984627
} | C13H16N4OS | ['[14*]c1nc2c(s1)CC(C)CC2', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccnn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CC(C)CC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccnn1C', ['6', '14']]] |
C=CCc1ccccc1NCC1=NCCN1 | {
"ESOL (logS)": -5.696940999999999,
"LogP": 1.8286999999999998,
"Molecular Weight": 215.29999999999993,
"QED": 0.7351283383831756
} | C13H17N3 | ['[8*]CC=C', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]CC1=NCCN1'] | [['[4*]CC1=NCCN1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC=C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc(-c2nc(CSc3cccc(Cl)c3Cl)nc3ccsc23)cn1 | {
"ESOL (logS)": -9.844542600000002,
"LogP": 6.361000000000002,
"Molecular Weight": 434.37300000000016,
"QED": 0.34218528880676896
} | C19H13Cl2N3OS2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[14*]c1nc([14*])c2sccc2n1', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1cccc(Cl)c1Cl'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nc([14*])c2sccc2n1', ['8', '14']], ['[11*]S[11*]', '[16*]c1cccc(Cl)c1Cl', ['11', '16']], ['[14*]c1nc([14*])c2sccc2n1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
O=C(NCc1cn[nH]c1)c1sccc1-c1ccccc1 | {
"ESOL (logS)": -6.1597732,
"LogP": 3.068200000000001,
"Molecular Weight": 283.356,
"QED": 0.7728109798307583
} | C15H13N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cn[nH]c1', '[14*]c1sccc1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1cn[nH]c1', ['8', '16']], ['[14*]c1sccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -12.572269200000008,
"LogP": 7.28370000000001,
"Molecular Weight": 541.8610000000003,
"QED": 0.2342016276510944
} | C35H59NO3 | ['[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
Cc1ccc(NC(=O)CS(=O)(=O)c2cccc(C)c2)cc1 | {
"ESOL (logS)": -6.127953800000001,
"LogP": 2.715840000000001,
"Molecular Weight": 303.38300000000004,
"QED": 0.9442858788248916
} | C16H17NO3S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1cccc(C)c1'] | [['[1*]C(=O)CS(=O)(=O)c1cccc(C)c1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
CCCCCNc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1 | {
"ESOL (logS)": -12.087687600000002,
"LogP": 6.648100000000005,
"Molecular Weight": 408.93300000000005,
"QED": 0.3654063828698073
} | C23H25ClN4O | ['[4*]CCCCC', '[5*]N[5*]', '[14*]c1cccc([14*])n1', '[16*]c1cccc([16*])c1', '[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']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[14*]c1cccc([14*])n1', '[16*]c1cccc(... |
COc1cc(NC(=O)N2CCOCC2)cc(OC)c1 | {
"ESOL (logS)": -4.368818399999999,
"LogP": 1.5678999999999998,
"Molecular Weight": 266.2969999999999,
"QED": 0.9017691367765099
} | C13H18N2O4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']]] |
COCC(=O)N[C@@H]1[C@@H](O)C[C@](OCc2cccc(F)c2F)(C(=O)O)O[C@H]1[C@@H](O)[C@H](O)CNC(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -11.6879752,
"LogP": 0.34850000000000186,
"Molecular Weight": 602.9710000000002,
"QED": 0.19808921494242368
} | C26H29ClF2N2O10 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[13*][C@@H]1OC([13*])([13*])C[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1F', '[6*]C(=O)O', '[4*]C[C@@H](O)[C@@H]([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1OC([13*])([13*])C[C@H](O)[C@H]1[15*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[C@@H](O)[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]... |
Cc1noc(C)c1C(C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1 | {
"ESOL (logS)": -5.848188200000001,
"LogP": 0.9582400000000006,
"Molecular Weight": 349.4350000000001,
"QED": 0.826174852719763
} | C17H27N5O3 | ['[16*]c1c(C)noc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C([8*])C', '[16*]c1c(C)noc1C', [... |
Cc1cccc2c1NC(=O)/C2=N\Nc1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -5.1180308000000005,
"LogP": 2.671520000000001,
"Molecular Weight": 296.28600000000006,
"QED": 0.6718447864146364
} | C15H12N4O3 | ['Cc1cccc2c1NC(=O)/C2=N\\Nc1ccccc1[N+](=O)[O-]'] | [] |
CCN(Cc1ccccc1C)C(=O)c1cc(S(=O)(=O)NC)cn1C | {
"ESOL (logS)": -7.3160967999999995,
"LogP": 1.90392,
"Molecular Weight": 349.456,
"QED": 0.8657753722035408
} | C17H23N3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1C', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([14*])n(C)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)c1cc([14*])n(C)c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CCCCCCCCN(CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 | {
"ESOL (logS)": -11.942291200000001,
"LogP": 3.037700000000001,
"Molecular Weight": 415.5710000000002,
"QED": 0.5202383374022722
} | C22H41NO6 | ['[4*]CCCCCCCC', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C[8*]', '[13*][C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21'] | [['[4*]CCCCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21', ['8', '13']]] |
Cc1cccc(C(=O)NCCCNC(=O)c2ccco2)c1 | {
"ESOL (logS)": -7.0721418,
"LogP": 2.1379200000000003,
"Molecular Weight": 286.331,
"QED": 0.7991543347200586
} | C16H18N2O3 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
C=C(C)[C@]12O[C@H]1[C@@]1(C)C(=CC2=O)CC[C@H](O)[C@@H]1C | {
"ESOL (logS)": -3.1195654,
"LogP": 2.0063,
"Molecular Weight": 248.32199999999995,
"QED": 0.570179736649728
} | C15H20O3 | ['C=C(C)[C@]12O[C@H]1[C@@]1(C)C(=CC2=O)CC[C@H](O)[C@@H]1C'] | [] |
COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3cc(C(C)=O)cs3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12 | {
"ESOL (logS)": -8.175938000000002,
"LogP": 3.309700000000002,
"Molecular Weight": 496.58500000000026,
"QED": 0.35619366915627054
} | C26H28N2O6S | ['[3*]OC', '[1*]C([6*])=O', '[13*][C@@H]1[C@H]2C(=O)N(C)C(=O)[C@H]2[C@]2([15*])CCCCN12', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([16*])cs1', '[6*]C(C)=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[13*][C@@H]1[C@H]2C(=O)N(C)C(=O)[C@H]2[C@]2([15*])CCCCN12', ['6', '13']], ['[6*]C(C)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[13*][C@@H]1[C@H]2C(=O)N(C)C(=O)[C@H]2[C@]2([15*])CCCCN12', '[16*]c1ccc([16... |
COC(=O)c1ccc(Cn2cnc3cc(OC)ccc32)cc1 | {
"ESOL (logS)": -6.121495200000001,
"LogP": 2.8798000000000012,
"Molecular Weight": 296.326,
"QED": 0.6946776238998434
} | C17H16N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cnc2cc([16*])ccc21', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[9*]n1cnc2cc([16*])ccc21', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cnc2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccc(Br)cc34)cc(N3CCN(C)CC3)n2)c1 | {
"ESOL (logS)": -10.552872600000002,
"LogP": 4.527600000000003,
"Molecular Weight": 549.4330000000001,
"QED": 0.2887110355519037
} | C25H25BrN8O2 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', '[5*]N[5*]', '[14*]c1n[nH]c2ccc(Br)cc12', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1n[nH]c2ccc(Br)cc12', ['5', '14']], ['[5*]N1CCN(C)CC1', '[14*]c1cc([14*])nc([14*])n1'... |
Cc1c(Cl)cccc1Nc1nn2c(=O)c3ccc(C(=O)NCCc4ccccc4)cc3nc2s1 | {
"ESOL (logS)": -9.862661200000003,
"LogP": 4.982120000000003,
"Molecular Weight": 489.9880000000002,
"QED": 0.35086769266036777
} | C25H20ClN5O2S | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[14*]c1nn2c(=O)c3ccc([16*])cc3nc2s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nn2c(=O)c3ccc([16*])cc3nc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn2c(=O)c3ccc([16*])cc3nc2s1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCCc1nnc2n1NC(c1ccc(F)cc1)CS2 | {
"ESOL (logS)": -5.420859,
"LogP": 1.9965999999999997,
"Molecular Weight": 294.3550000000001,
"QED": 0.9344284161489075
} | C13H15FN4OS | ['[3*]OC', '[4*]CC[8*]', '[13*]C1CSc2nnc([14*])n2N1', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[13*]C1CSc2nnc([14*])n2N1', ['8', '14']], ['[13*]C1CSc2nnc([14*])n2N1', '[16*]c1ccc(F)cc1', ['13', '16']]] |
O=S1(=O)N=C(NCC(O)c2ccc(F)c(F)c2)c2ccccc21 | {
"ESOL (logS)": -4.855924,
"LogP": 1.7369,
"Molecular Weight": 338.33500000000004,
"QED": 0.8934443552857091
} | C15H12F2N2O3S | ['[5*]NC1=NS(=O)(=O)c2ccccc21', '[4*]CC([8*])O', '[16*]c1ccc(F)c(F)c1'] | [['[4*]CC([8*])O', '[5*]NC1=NS(=O)(=O)c2ccccc21', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
Cc1cc(CN(C)C(=O)Nc2nnc(-c3ccccn3)s2)no1 | {
"ESOL (logS)": -5.933377200000001,
"LogP": 2.5604200000000006,
"Molecular Weight": 330.37300000000005,
"QED": 0.7893777077362011
} | C14H14N6O2S | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[14*]c1nnc([14*])s1', '[14*]c1ccccn1', ['14', '14']]] |
CCn1cc(C(=O)Nc2cc(-c3ccoc3)nn2-c2ccccc2)cn1 | {
"ESOL (logS)": -7.500373600000002,
"LogP": 3.6010000000000018,
"Molecular Weight": 347.37800000000004,
"QED": 0.5982098640507061
} | C19H17N5O2 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccoc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccoc1', ['14', '16']]] |
N#Cc1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12 | {
"ESOL (logS)": -4.296168600000001,
"LogP": 2.5507800000000005,
"Molecular Weight": 284.706,
"QED": 0.7339784110076774
} | C14H9ClN4O | ['[16*]c1c(Cl)nc2c(C#N)cnn2c1O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[16*]c1c(Cl)nc2c(C#N)cnn2c1O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1noc(CS(=O)(=O)c2nnc(-c3ccccc3C)n2C)n1 | {
"ESOL (logS)": -5.2560918,
"LogP": 1.4558399999999998,
"Molecular Weight": 333.3730000000001,
"QED": 0.7114979327403356
} | C14H15N5O3S | ['[14*]c1nc(C)no1', '[8*]CS(=O)(=O)c1nnc([14*])n1C', '[16*]c1ccccc1C'] | [['[8*]CS(=O)(=O)c1nnc([14*])n1C', '[14*]c1nc(C)no1', ['8', '14']], ['[8*]CS(=O)(=O)c1nnc([14*])n1C', '[16*]c1ccccc1C', ['14', '16']]] |
O=C(O)CC[C@@H](NC(=O)c1cccc(COc2ccc(Cn3ccc(=O)[nH]c3=O)cc2)c1)C(=O)O | {
"ESOL (logS)": -11.002429200000002,
"LogP": 1.2116999999999993,
"Molecular Weight": 481.46100000000024,
"QED": 0.31689169429613623
} | C24H23N3O8 | ['[4*][C@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccc(=O)[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[16*... |
C[C@H]1CN(C(=O)c2ccc(-c3cncs3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1 | {
"ESOL (logS)": -7.094507600000003,
"LogP": 4.278100000000003,
"Molecular Weight": 430.5330000000002,
"QED": 0.5275084840517619
} | C24H22N4O2S | ['[5*]N1CCN([5*])[C@@H](C)C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cncs1', '[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']], ['[14*]c1cncs1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COC(=O)c1sccc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)C1C | {
"ESOL (logS)": -5.799483000000001,
"LogP": 2.724,
"Molecular Weight": 400.8650000000002,
"QED": 0.7994157319322157
} | C15H13ClN2O5S2 | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', '[5*]N1c2cc(Cl)ccc2NC(=O)C1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1c2cc(Cl)ccc2NC(=O)C1C', '[12*]S(=O)(=O)c1ccsc1[14*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', ['6', '14']]] |
COc1ccc2oc(=O)c(C(=O)NCCN3CCOCC3)cc2c1 | {
"ESOL (logS)": -5.6826752,
"LogP": 0.8635999999999999,
"Molecular Weight": 332.35600000000005,
"QED": 0.8182793934942102
} | C17H20N2O5 | ['[3*]OC', '[16*]c1ccc2oc(=O)c([16*])cc2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2oc(=O)c([16*])cc2c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2oc(=O)c([16*])cc2c1', ['6', '16']]] |
C=C[C@](C)(CCC=C(C)C)CC(O)c1ccc(OC)cc1 | {
"ESOL (logS)": -10.536434200000002,
"LogP": 5.057400000000006,
"Molecular Weight": 288.431,
"QED": 0.6776401574658938
} | C19H28O2 | ['[7*]=CCC[C@@](C)(C=C)CC([8*])O', '[7*]=C(C)C', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[7*]=CCC[C@@](C)(C=C)CC([8*])O', '[7*]=C(C)C', ['7', '7']], ['[7*]=CCC[C@@](C)(C=C)CC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN(c1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2n1)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -7.382214400000002,
"LogP": 3.931300000000002,
"Molecular Weight": 403.4670000000001,
"QED": 0.4752763938003661
} | C21H17N5O2S | ['[5*]N([5*])C', '[14*]c1ccc2[nH]c([14*])cc2n1', '[14*]c1n[nH]c2ccccc12', '[12*]S(=O)(=O)c1ccccc1'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])C', '[14*]c1ccc2[nH]c([14*])cc2n1', ['5', '14']], ['[14*]c1ccc2[nH]c([14*])cc2n1', '[14*]c1n[nH]c2ccccc12', ['14', '14']]] |
CCc1ccc(Cl)c(CC)c1NC(=O)c1ccc(C(=O)OC)cn1 | {
"ESOL (logS)": -7.816427800000002,
"LogP": 3.8987000000000025,
"Molecular Weight": 346.8140000000001,
"QED": 0.8335718976767855
} | C18H19ClN2O3 | ['[8*]CC', '[16*]c1ccc(Cl)c([16*])c1[16*]', '[8*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[8*]CC', '[16*]c1ccc(Cl)c([16*])c1[16*]', ['8', '16']], ['[... |
Cc1ccnc(NC(=O)c2c[nH]nc2-c2ccc3c(c2)OCCO3)c1 | {
"ESOL (logS)": -5.449656800000001,
"LogP": 2.8036200000000013,
"Molecular Weight": 336.35100000000017,
"QED": 0.7675663772065022
} | C18H16N4O3 | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
COc1ccc(OCC(=O)Nc2ccccc2N2CCOCC2)cc1 | {
"ESOL (logS)": -7.612908000000001,
"LogP": 2.5493000000000006,
"Molecular Weight": 342.3950000000002,
"QED": 0.874178963450893
} | C19H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[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*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CN(CC1CCCCC1)C(=O)c1cccc(F)c1N | {
"ESOL (logS)": -5.4288588,
"LogP": 3.060200000000001,
"Molecular Weight": 264.344,
"QED": 0.852804325421644
} | C15H21FN2O | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCCCC1', '[1*]C([6*])=O', '[16*]c1cccc(F)c1N'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1N', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
COc1ccc(NC2=CC(=O)c3cccc(O)c3C2=O)cc1 | {
"ESOL (logS)": -5.177576799999999,
"LogP": 2.7758000000000003,
"Molecular Weight": 295.294,
"QED": 0.9103072581427152
} | C17H13NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]NC1=CC(=O)c2cccc(O)c2C1=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC1=CC(=O)c2cccc(O)c2C1=O', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2CC)SC(C)C3)s1 | {
"ESOL (logS)": -7.6249142,
"LogP": 2.4446000000000003,
"Molecular Weight": 397.5510000000001,
"QED": 0.5913172881093299
} | C15H19N5O2S3 | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2c(c1=O)SC(C)C2', '[8*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[9*]n1c([14*])nc2c(c1=O)SC(C)C2', ['8', '9']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nc2c(c1=O)SC(C)C2', ['11', '14']]] |
CN(C)CC1(C)CSSC1.O=C(O)C(=O)O | {
"ESOL (logS)": -3.2117933999999995,
"LogP": 1.1049,
"Molecular Weight": 267.37199999999996,
"QED": 0.5728185060439889
} | C9H17NO4S2 | ['[5*]N(C)C', '[4*]C[8*]', '[15*]C1(C)CSSC1', 'O=C(O)C(=O)O'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[15*]C1(C)CSSC1', ['8', '15']]] |
O=C1CC(c2ccccc2)C2(CCN(C(=O)c3ccncc3F)CC2)N1 | {
"ESOL (logS)": -4.8215574000000005,
"LogP": 2.4992,
"Molecular Weight": 353.39700000000005,
"QED": 0.9023146663577458
} | C20H20FN3O2 | ['[5*]N1CCC2(CC1)NC(=O)CC2[15*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccncc1F'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)NC(=O)CC2[15*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1F', ['6', '16']], ['[5*]N1CCC2(CC1)NC(=O)CC2[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CC(=O)O[C@@H]1[C@H](O)[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)[C@H]3O | {
"ESOL (logS)": -9.481625600000005,
"LogP": 3.714200000000003,
"Molecular Weight": 578.6580000000004,
"QED": 0.2994419630979017
} | C33H38O9 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@@H]1[C@H](O)[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H]([15*])[C@]2(C)[C@H]1[15*])[C@H]3O', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1[C@H](O)[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H]([15*])[C@]2(C)[C@H]1[15*])[C@H]3O', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1[C@H](O)[C@@H](C)[C@]23OC(C)(C)[C@H](C[C... |
COc1ccccc1N1C(=O)CSC1c1cccc(Cl)c1 | {
"ESOL (logS)": -6.444976600000001,
"LogP": 4.127200000000003,
"Molecular Weight": 319.813,
"QED": 0.8517116600723307
} | C16H14ClNO2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[10*]N1C(=O)CSC1[13*]', '[16*]c1cccc(Cl)c1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1ccccc1[16*]', ['10', '16']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1cccc(Cl)c1', ['13', '16']]] |
Cc1nnc(NC(=O)c2nn(C)c3ccc(Cl)cc3c2=O)s1 | {
"ESOL (logS)": -4.1332568,
"LogP": 1.9991199999999996,
"Molecular Weight": 335.77600000000007,
"QED": 0.7732287520485789
} | C13H10ClN5O2S | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)c2ccc(Cl)cc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2ccc(Cl)cc2c1=O', ['6', '14']]] |
O=C(CCCCNC(=O)c1cc(-c2ccc(O)c(C(=O)O)c2)on1)Nc1nc(-c2ccccc2)cs1 | {
"ESOL (logS)": -12.365399000000004,
"LogP": 4.407700000000003,
"Molecular Weight": 506.54000000000013,
"QED": 0.23064973127639643
} | C25H22N4O6S | ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1ccc(O)c([16*])c1', '[6*]C(=O)O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[6*]C(=O)O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[14*]c1cc([14*]... |
CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.727222800000001,
"LogP": 3.043700000000001,
"Molecular Weight": 324.7890000000001,
"QED": 0.8713625779101035
} | C14H13ClN2O3S | ['[13*]C1CC(c2ccco2)=NN1S(C)(=O)=O', '[16*]c1ccc(Cl)cc1'] | [['[13*]C1CC(c2ccco2)=NN1S(C)(=O)=O', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
CO[C@]12C[C@@H](O)CC[C@]1(C)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCCC(C)C)[C@@H]1C[C@H]2O | {
"ESOL (logS)": -10.556463000000006,
"LogP": 6.208400000000008,
"Molecular Weight": 434.7050000000002,
"QED": 0.5224496569218267
} | C28H50O3 | ['[3*]OC', '[15*][C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4([15*])C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', '[8*][C@H](C)CCCC(C)C'] | [['[3*]OC', '[15*][C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4([15*])C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', ['3', '15']], ['[8*][C@H](C)CCCC(C)C', '[15*][C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4([15*])C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', ['8', '15']]] |
C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCC1 | {
"ESOL (logS)": -8.733170400000006,
"LogP": 6.138900000000007,
"Molecular Weight": 495.1070000000003,
"QED": 0.5298953675819053
} | C30H39ClN2O2 | ['[15*][C@H]1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@@]21C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@@]21C', ['6', '15']], ['[15*]C1([15*])CCCC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
CCN(Cc1ccccc1)C(=O)c1[nH]c2ccc(OC)cc2c1C | {
"ESOL (logS)": -7.953678200000002,
"LogP": 4.147220000000003,
"Molecular Weight": 322.4080000000001,
"QED": 0.7668512142757775
} | C20H22N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[14*]c1[nH]c2ccc([16*])cc2c1C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[14*]c1[nH]c2ccc([16*])cc2c1C', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c2ccc([16*])cc2c1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN1CCC(NC(=O)c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1 | {
"ESOL (logS)": -8.939525000000001,
"LogP": 2.7235000000000005,
"Molecular Weight": 570.6000000000001,
"QED": 0.3453875149599934
} | C31H28F2N6O3 | ['[15*]C1CCN(C)CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[4*]CC#Cc1ccc2ncc([16*])cc2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cncc([16*])c1=O', '[8*]C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccc2ncc([16*])cc2c1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCN(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[4*]CC#Cc1ccc2ncc([16*])cc2c1', ['6', '16']], ['[1*]C([6*])=O', '[9*]n1cncc([16*])c1=O', ['6', '16']], [... |
Cc1cc(C)c2c(c1)SC1=NC(c3ccccc3)(C(F)(F)F)NC(=O)N12 | {
"ESOL (logS)": -5.623149400000002,
"LogP": 4.710040000000003,
"Molecular Weight": 377.391,
"QED": 0.7822738221294389
} | C18H14F3N3OS | ['[13*]C1([13*])N=C2Sc3cc(C)cc(C)c3N2C(=O)N1', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[13*]C1([13*])N=C2Sc3cc(C)cc(C)c3N2C(=O)N1', ['8', '13']], ['[13*]C1([13*])N=C2Sc3cc(C)cc(C)c3N2C(=O)N1', '[16*]c1ccccc1', ['13', '16']]] |
Cc1ccc(C(=O)NCc2ccc(OCc3cccnc3)cc2)c(=O)[nH]1 | {
"ESOL (logS)": -7.6802296,
"LogP": 2.58732,
"Molecular Weight": 349.39000000000004,
"QED": 0.7163435555243359
} | C20H19N3O3 | ['[16*]c1ccc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)[nH]c1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8... |
Cc1cc(C)c(C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1 | {
"ESOL (logS)": -3.8840316000000006,
"LogP": 1.3292599999999999,
"Molecular Weight": 310.4190000000001,
"QED": 0.827853879963545
} | C15H22N2O3S | ['[16*]c1c(C)cc(C)cc1C', '[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', '[16*]c1c(C)cc(C)cc1C', ['6', '16']]] |
NC(/C=C(\CCCCCCNC(=O)c1ccccc1)CP(=O)([O-])O)C(=O)O.[Na+] | {
"ESOL (logS)": -9.632930600000003,
"LogP": -1.7450999999999954,
"Molecular Weight": 420.37800000000016,
"QED": 0.13544797987905513
} | C18H26N2NaO6P | ['[7*]=CC(N)C(=O)O', '[4*]CCCCCCC(=[7*])CP(=O)([O-])O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[Na+]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCC(=[7*])CP(=O)([O-])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[7*]=CC(N)C(=O)O', '[4*]CCCCCCC(=[7*])CP(=O)([O-])O', ['7', '7']]] |
CCCn1nccc1NC(=O)CNC(=O)CC(C)(C)C | {
"ESOL (logS)": -6.7462263999999985,
"LogP": 1.7839999999999994,
"Molecular Weight": 280.37199999999996,
"QED": 0.8337058004256797
} | C14H24N4O2 | ['[8*]CCC', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]CCC', '[9*]n1nccc1[14*]', ['8', '9']]] |
CSc1cccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)c1 | {
"ESOL (logS)": -6.439681600000001,
"LogP": 3.065520000000001,
"Molecular Weight": 339.42,
"QED": 0.7421314934595564
} | C18H17N3O2S | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc(C)c2ccccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c2ccccc2c1=O', ['8', '9']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
CN(C(=O)CN(CC(=O)NCC1CCCCN1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1.Cl | {
"ESOL (logS)": -14.412338400000005,
"LogP": 5.898000000000007,
"Molecular Weight": 632.032,
"QED": 0.2917172528139281
} | C32H37Cl3N4O3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCCN1', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[15*]C1Cc2ccccc2C1', 'Cl'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[... |
CCOC(=O)/C=C/C(C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1 | {
"ESOL (logS)": -15.705466000000003,
"LogP": 2.8249200000000014,
"Molecular Weight": 598.6720000000004,
"QED": 0.2087387007342162
} | C31H39FN4O7 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[4*]C(C=[7*])C[8*]', '[15*][C@@H]1CCNC1=O', '[5*]N[5*]', '[1*]C(=O)[C@H](C[8*])CC(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)on1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](C[8*])CC(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C(C=[7*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H](C[8*])CC(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', ... |
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