smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1nnc(C(C)OC(=O)c2c[nH]nc2-c2ccc(F)cc2)o1 | {
"ESOL (logS)": -6.078899000000001,
"LogP": 2.8252200000000007,
"Molecular Weight": 316.29200000000003,
"QED": 0.7438114261230466
} | C15H13FN4O3 | ['[14*]c1nnc(C)o1', '[4*]C([8*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[4*]C([8*])C', '[14*]c1nnc(C)o1', ['8', '14']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1ccc(C)c(OCC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1 | {
"ESOL (logS)": -7.6586012000000006,
"LogP": 2.71734,
"Molecular Weight": 343.3350000000001,
"QED": 0.7431349144940763
} | C18H17NO6 | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']]] |
CC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)Nc2ccc(Cl)c(F)c2)[C@@H]1O | {
"ESOL (logS)": -5.539220800000001,
"LogP": 3.462560000000001,
"Molecular Weight": 413.8400000000001,
"QED": 0.30050425562484523
} | C20H17ClFN5O2 | ['[5*]N/C(=N/[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)NC#N', '[16*]c1ccc(Cl)c(F)c1'] | [['[5*]N/C(=N/[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)NC#N', '[16*]c1ccc(Cl)c(F)c1', ['5', '16']]] |
C/C(=N\OC(=O)NC1CCCCC1)c1sc(-c2ccccc2)nc1C | {
"ESOL (logS)": -7.708264400000003,
"LogP": 4.901420000000004,
"Molecular Weight": 357.479,
"QED": 0.4806798649804878
} | C19H23N3O2S | ['[3*]O/N=C(\\C)c1sc([14*])nc1C', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O/N=C(\\C)c1sc([14*])nc1C', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[3*]O/N=C(\\C)c1sc([14*])nc1C', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(-n2nnnc2SCC(=O)N2CC(=O)Nc3ccccc32)cc1 | {
"ESOL (logS)": -5.9210002,
"LogP": 2.04812,
"Molecular Weight": 380.4330000000001,
"QED": 0.696564541160446
} | C18H16N6O2S | ['[16*]c1ccc(C)cc1', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CC(=O)Nc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(=O)Nc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
COc1c(Cl)cc2c(c1OC)C(c1ccco1)NCC2 | {
"ESOL (logS)": -5.557989000000001,
"LogP": 3.1853000000000007,
"Molecular Weight": 293.75000000000006,
"QED": 0.9437468949186294
} | C15H16ClNO3 | ['[3*]OC', '[16*]c1c(Cl)cc2c(c1[16*])C(c1ccco1)NCC2', '[3*]OC'] | [['[3*]OC', '[16*]c1c(Cl)cc2c(c1[16*])C(c1ccco1)NCC2', ['3', '16']], ['[3*]OC', '[16*]c1c(Cl)cc2c(c1[16*])C(c1ccco1)NCC2', ['3', '16']]] |
CCCC(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O | {
"ESOL (logS)": -6.483115400000001,
"LogP": -0.5543999999999986,
"Molecular Weight": 258.127,
"QED": 0.43869761415682335
} | C11H23BN2O4 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*][C@@H](CC(C)C)B(O)O'] | [['[1*]C(=O)CCC', '[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@@H](CC(C)C)B(O)O', '[5*]N[5*]', ['4', '5']]] |
CS(=O)(=O)NCCC(=O)NC1CCC2CCCC21 | {
"ESOL (logS)": -5.3021712,
"LogP": 0.6206,
"Molecular Weight": 274.386,
"QED": 0.7715012177539405
} | C12H22N2O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*]C1CCC2CCCC12'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCC2CCCC12', ['5', '15']]] |
COc1ccc(C(C)c2c(CCN(C)C)sc3ccccc23)cn1 | {
"ESOL (logS)": -9.000354400000003,
"LogP": 4.560800000000004,
"Molecular Weight": 340.492,
"QED": 0.6575614829811516
} | C20H24N2OS | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[8*]C([8*])C', '[14*]c1sc2ccccc2c1[16*]', '[4*]CC[8*]', '[5*]N(C)C'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[14*]c1sc2ccccc2c1[16*]', ['8', '14']], ['[8*]C([8*])C', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[8*]C([8*])C', '[14*]c1sc2ccccc2c1[16*]', ['8', '16']]] |
Cc1c(C(=O)NC2CC2)sc(=O)n1Cc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -7.8799176000000015,
"LogP": 3.825720000000003,
"Molecular Weight": 364.47,
"QED": 0.7480664790924616
} | C21H20N2O2S | ['[9*]n1c(C)c([14*])sc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1c(C)c([14*])sc1=O', ['6', '14']], ['[8*]C[8*]', '[9*]n1c(C)c([14*])sc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CS(=O)(=O)N(CC(=O)NC1CC1)c1ccccc1Br | {
"ESOL (logS)": -6.3698818,
"LogP": 1.4936999999999996,
"Molecular Weight": 347.23400000000004,
"QED": 0.8777829902798937
} | C12H15BrN2O3S | ['[12*]S(C)(=O)=O', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccccc1Br'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1Br', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CCNC(=O)c1cccc(CNC(=O)NCC(=O)N2CCCC2)c1 | {
"ESOL (logS)": -6.485381800000001,
"LogP": 0.8579000000000001,
"Molecular Weight": 332.4040000000001,
"QED": 0.7214630330400572
} | C17H24N4O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', ... |
NC(=O)N1CCCC(Nc2ccnc(Cc3ccccc3)n2)C1 | {
"ESOL (logS)": -5.6087238,
"LogP": 2.0223999999999998,
"Molecular Weight": 311.38900000000007,
"QED": 0.904533786582786
} | C17H21N5O | ['[1*]C(N)=O', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(N)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[8*]C[8*]', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(CC(=O)O)C(=N)CP(=O)([O-])[O-].[Na+].[Na+] | {
"ESOL (logS)": 1.188526900000003,
"LogP": -8.098230000000004,
"Molecular Weight": 254.08999999999997,
"QED": 0.22178914756434004
} | C5H9N2Na2O5P | ['[5*]N(C)C(=N)CP(=O)([O-])[O-]', '[4*]CC(=O)O', '[Na+]', '[Na+]'] | [['[4*]CC(=O)O', '[5*]N(C)C(=N)CP(=O)([O-])[O-]', ['4', '5']]] |
CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -11.011205400000005,
"LogP": 1.3446000000000033,
"Molecular Weight": 588.7270000000004,
"QED": 0.32478822918056427
} | C29H40N4O7S | ['[4*]CCC(C)C', '[5*]N([5*])[5*]', '[4*]C[C@H]([8*])O', '[13*][C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H]([13*])C(=O)N1', '[8*]CC(N)=O', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]CCC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@H]([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]C[C@H]([8*])O', '[13*][C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H]([13*])C(=O)N1', ['8', '13']], ['[8*]CC(N)=O', '[13*][C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H]([13*])C... |
CCCc1ncc(Cc2cnc3ccc(OP(=O)(O)O)cc3c2)c2cc(OC)c(OC)cc12 | {
"ESOL (logS)": -11.169815200000004,
"LogP": 4.815000000000004,
"Molecular Weight": 468.44600000000025,
"QED": 0.3544279234486181
} | C24H25N2O6P | ['[8*]CCC', '[14*]c1ncc([16*])c2cc([16*])c([16*])cc12', '[8*]C[8*]', '[16*]c1ccc2ncc([16*])cc2c1', '[3*]OP(=O)(O)O', '[3*]OC', '[3*]OC'] | [['[3*]OP(=O)(O)O', '[16*]c1ccc2ncc([16*])cc2c1', ['3', '16']], ['[3*]OC', '[14*]c1ncc([16*])c2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1ncc([16*])c2cc([16*])c([16*])cc12', ['3', '16']], ['[8*]CCC', '[14*]c1ncc([16*])c2cc([16*])c([16*])cc12', ['8', '14']], ['[8*]C[8*]', '[14*]c1ncc([16*])c2cc([16*])c([16... |
CNC(=O)C1CC=CC1n1cnc2c(NC3CCCC3)ncnc21 | {
"ESOL (logS)": -5.5834248,
"LogP": 2.044,
"Molecular Weight": 326.40400000000005,
"QED": 0.8400548053271222
} | C17H22N6O | ['[5*]NC', '[1*]C([6*])=O', '[15*]C1C=CCC1[15*]', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1C=CCC1[15*]', ['6', '15']], ['[9*]n1cnc2c([14*])ncnc21', '[15*]C1C=CCC1[15*]', ['9', '15']]] |
COc1ccc(N2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -8.537144600000005,
"LogP": 4.330200000000003,
"Molecular Weight": 440.5030000000002,
"QED": 0.4948137824508781
} | C26H24N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[6*]C(=O)O', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['6', '16']], ['[14*]c1nc2ccc([16*])cc2nc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
Nc1ncnc2c1ncn2[C@H]1CN[C@@H](CO)C1 | {
"ESOL (logS)": -1.6738245999999997,
"LogP": -0.6962000000000002,
"Molecular Weight": 234.26299999999998,
"QED": 0.6350259770624718
} | C10H14N6O | ['[9*]n1cnc2c(N)ncnc21', '[13*][C@H]1C[C@@H]([15*])CN1', '[8*]CO'] | [['[8*]CO', '[13*][C@H]1C[C@@H]([15*])CN1', ['8', '13']], ['[9*]n1cnc2c(N)ncnc21', '[13*][C@H]1C[C@@H]([15*])CN1', ['9', '15']]] |
Clc1cccc(Cl)c1CO/N=C/c1cc[n+](CCCc2ccccc2)cc1.[Br-] | {
"ESOL (logS)": -10.160536600000002,
"LogP": 2.4684000000000017,
"Molecular Weight": 480.2330000000002,
"QED": 0.27659607075732556
} | C22H21BrCl2N2O | ['[16*]c1c(Cl)cccc1Cl', '[4*]C[8*]', '[3*]O/N=C/c1cc[n+](CCC[8*])cc1', '[16*]c1ccccc1', '[Br-]'] | [['[3*]O/N=C/c1cc[n+](CCC[8*])cc1', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']], ['[3*]O/N=C/c1cc[n+](CCC[8*])cc1', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(Nc2nc(N)nc(CSc3nccc(C)n3)n2)cc1 | {
"ESOL (logS)": -7.393581,
"LogP": 2.5967200000000004,
"Molecular Weight": 355.4270000000001,
"QED": 0.5086648991006851
} | C16H17N7OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nccc(C)n1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nccc(C)n1', ['11', '14']]] |
CCCn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCO[C@@H](C)C3)cnc21 | {
"ESOL (logS)": -3.882723,
"LogP": 0.3557000000000001,
"Molecular Weight": 332.36,
"QED": 0.874882891399251
} | C16H20N4O4 | ['[8*]CCC', '[9*]n1c(=O)[nH]c(=O)c2cc([16*])cnc21', '[1*]C([6*])=O', '[5*]N1CCO[C@@H](C)C1'] | [['[1*]C([6*])=O', '[5*]N1CCO[C@@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)[nH]c(=O)c2cc([16*])cnc21', ['6', '16']], ['[8*]CCC', '[9*]n1c(=O)[nH]c(=O)c2cc([16*])cnc21', ['8', '9']]] |
COc1cccc(NC(=O)c2nc(N)nc(N(C)C)n2)c1 | {
"ESOL (logS)": -4.485369199999999,
"LogP": 0.7806999999999996,
"Molecular Weight": 288.311,
"QED": 0.8557569760486149
} | C13H16N6O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])nc(N)n1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N(C)C', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc([14*])nc(N)n1', ['6', '14']]] |
O=C(C1CCSCC1)N1CCC2(CC1)COC(COCC1CC1)C2 | {
"ESOL (logS)": -7.328830600000002,
"LogP": 2.953900000000001,
"Molecular Weight": 353.5280000000002,
"QED": 0.7616725188535981
} | C19H31NO3S | ['[1*]C([6*])=O', '[15*]C1CCSCC1', '[5*]N1CCC2(CC1)COC([13*])C2', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)COC([13*])C2', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CCSCC1', ['6', '15']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)COC([13*])C2', ['8', '13']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Oc1ccnc2c(Cl)c3[nH]nnc3cc12 | {
"ESOL (logS)": -1.9868507999999998,
"LogP": 1.8650999999999998,
"Molecular Weight": 220.61900000000003,
"QED": 0.6065247850069927
} | C9H5ClN4O | ['Oc1ccnc2c(Cl)c3[nH]nnc3cc12'] | [] |
O=C(CCOc1ccc(Cl)c(Cl)c1)Nc1cn[nH]c1 | {
"ESOL (logS)": -7.0390820000000005,
"LogP": 3.1241000000000003,
"Molecular Weight": 300.145,
"QED": 0.8911783628012298
} | C12H11Cl2N3O2 | ['[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']]] |
O=C(O)CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O | {
"ESOL (logS)": -16.8102948,
"LogP": 5.049400000000003,
"Molecular Weight": 659.5440000000003,
"QED": 0.14646623085108992
} | C31H28Cl2N2O8S | ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', ['5', '... |
CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccccc3OC)CC2)c(=O)c2ccccc12 | {
"ESOL (logS)": -10.858985200000003,
"LogP": 1.7967000000000009,
"Molecular Weight": 507.5910000000003,
"QED": 0.4143539262242279
} | C27H33N5O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', '[5*]NC[8*]', '[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]NC[8*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]NC[8*]', '[9*]n1nc([14*... |
COCC(C)OC(=O)C(C)Sc1nncn1C | {
"ESOL (logS)": -5.976346199999999,
"LogP": 0.8738000000000001,
"Molecular Weight": 259.331,
"QED": 0.5577432767283577
} | C10H17N3O3S | ['[3*]OC', '[4*]CC([4*])C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nncn1C'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2cc(=O)c3c(OC)cc(OC)cc3[nH]2)cc1 | {
"ESOL (logS)": -11.220526200000005,
"LogP": 5.617300000000004,
"Molecular Weight": 514.4560000000004,
"QED": 0.3323930721963245
} | C26H21F3N2O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(=O)c2c([16*])cc([16*])cc2[nH]1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[14*]c1cc(=O)c2c([16*])cc([16*])cc2[nH]1', ['3', '16']], ['[3*]OC', '[14*]c1cc(=O)c2c([16*])cc([16*])cc... |
COCCN(C(=O)c1cncc(Br)c1)C(C)COC | {
"ESOL (logS)": -8.04909,
"LogP": 1.9675999999999998,
"Molecular Weight": 331.2100000000001,
"QED": 0.7665274568946597
} | C13H19BrN2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cncc(Br)c1', '[4*]CC([4*])C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cncc(Br)c1', ['6', '16']]] |
COC(=O)C(C(=O)Nc1ccccc1C)C1CCCC1 | {
"ESOL (logS)": -6.0782972000000015,
"LogP": 2.9129200000000006,
"Molecular Weight": 275.34800000000007,
"QED": 0.6787202523700024
} | C16H21NO3 | ['[3*]OC', '[1*]C(=O)C([8*])C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1C', '[15*]C1CCCC1'] | [['[1*]C(=O)C([8*])C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([8*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)C([8*])C([1*])=O', '[15*]C1CCCC1', ['8', '15']]] |
Cc1ccc(OCCC(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 | {
"ESOL (logS)": -11.167273800000004,
"LogP": 3.477820000000002,
"Molecular Weight": 484.55600000000027,
"QED": 0.3779712693823694
} | C28H28N4O4 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9'... |
CC(C)(C)OC(=O)C1C(=O)NC(=O)CC1C(OCc1ccccc1)C(OCc1ccccc1)C(COCc1ccccc1)OCc1ccccc1 | {
"ESOL (logS)": -20.273189400000007,
"LogP": 6.580000000000007,
"Molecular Weight": 693.8370000000002,
"QED": 0.07510608586862194
} | C42H47NO8 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC(=O)NC(=O)C1[15*]', '[4*]CC([4*])C([4*])C([4*])[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C([4*])C([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C([4*])C([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C([... |
CCN1C(=O)c2ccc(Cl)cc2NC1c1cccc(C#N)c1 | {
"ESOL (logS)": -5.381776800000002,
"LogP": 3.7980800000000023,
"Molecular Weight": 311.77200000000005,
"QED": 0.9174929721221393
} | C17H14ClN3O | ['[8*]CC', '[10*]N1C(=O)c2ccc(Cl)cc2NC1[13*]', '[16*]c1cccc(C#N)c1'] | [['[8*]CC', '[10*]N1C(=O)c2ccc(Cl)cc2NC1[13*]', ['8', '10']], ['[10*]N1C(=O)c2ccc(Cl)cc2NC1[13*]', '[16*]c1cccc(C#N)c1', ['13', '16']]] |
CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CC[C@@H](O)CC1 | {
"ESOL (logS)": -4.598508800000003,
"LogP": 3.3842000000000025,
"Molecular Weight": 357.49400000000014,
"QED": 0.8098790863982693
} | C22H31NO3 | ['[5*]N1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C', '[1*]C([6*])=O', '[15*][C@H]1CC[C@@H](O)CC1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C', ['1', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@@H](O)CC1', ['6', '15']]] |
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)c(OC)c1 | {
"ESOL (logS)": -18.704350600000005,
"LogP": 7.485000000000007,
"Molecular Weight": 425.61300000000017,
"QED": 0.1638428845868599
} | C27H39NO3 | ['[7*]=CCCCCC', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[1*]C(=O)CCCC=[7*]', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[1*]C(=O)CCCC=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[7*]=CCCCCC', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[1... |
C=CCOc1ccc(C2Nc3ccccc3C(=O)N2C)cc1 | {
"ESOL (logS)": -6.533045800000001,
"LogP": 3.447700000000002,
"Molecular Weight": 294.354,
"QED": 0.8781898626981142
} | C18H18N2O2 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[13*]C1Nc2ccccc2C(=O)N1C'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*]C1Nc2ccccc2C(=O)N1C', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
Cc1cccc(C)c1OC[C@@H](C)N | {
"ESOL (logS)": -4.251977799999999,
"LogP": 2.0294399999999997,
"Molecular Weight": 179.26299999999998,
"QED": 0.7701737793320904
} | C11H17NO | ['[16*]c1c(C)cccc1C', '[3*]O[3*]', '[4*]C[C@@H](C)N'] | [['[3*]O[3*]', '[4*]C[C@@H](C)N', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']]] |
CNC(=O)c1ccc(/C=C/C(=O)N(C(C)C)C2CCC2)cc1 | {
"ESOL (logS)": -6.999299400000002,
"LogP": 2.8489000000000013,
"Molecular Weight": 300.40200000000004,
"QED": 0.8501100477747544
} | C18H24N2O2 | ['[5*]NC', '[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', '[4*]C(C)C', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)NCCCN1CCCCC1 | {
"ESOL (logS)": -10.896955600000005,
"LogP": 4.045100000000003,
"Molecular Weight": 492.0230000000004,
"QED": 0.3774173735102128
} | C27H30ClN5O2 | ['[1*]C(=O)C[8*]', '[9*]n1ncc2c3ccccc3n([9*])c2c1=O', '[8*]C[8*]', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2c3ccccc3n([9*])c2c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1ncc2c3ccccc3n([9*])c2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCC(C)(CCNC(=O)c1cncnc1C)c1ccccc1OC | {
"ESOL (logS)": -8.7873482,
"LogP": 3.2814200000000016,
"Molecular Weight": 327.42800000000005,
"QED": 0.8474240726428215
} | C19H25N3O2 | ['[4*]CCC([8*])(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncnc1C', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC([8*])(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cncnc1C', ['6', '16']], ['[4*]CCC([8*])(C)CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1c(N2CC[C@@H](C)[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 | {
"ESOL (logS)": -5.4858092,
"LogP": 2.4961200000000003,
"Molecular Weight": 373.4280000000001,
"QED": 0.8630548911413483
} | C20H24FN3O3 | ['[16*]c1c(F)cn2c(=O)c([16*])cc([16*])c2c1C', '[5*]N1CC[C@@H](C)[C@H](N)C1', '[6*]C(=O)O', '[15*]C1CC1'] | [['[5*]N1CC[C@@H](C)[C@H](N)C1', '[16*]c1c(F)cn2c(=O)c([16*])cc([16*])c2c1C', ['5', '16']], ['[6*]C(=O)O', '[16*]c1c(F)cn2c(=O)c([16*])cc([16*])c2c1C', ['6', '16']], ['[15*]C1CC1', '[16*]c1c(F)cn2c(=O)c([16*])cc([16*])c2c1C', ['15', '16']]] |
CCOC1COCC1n1cc(-c2ccc3c(c2)OCCO3)nn1 | {
"ESOL (logS)": -5.37194,
"LogP": 1.6926999999999996,
"Molecular Weight": 317.3450000000001,
"QED": 0.8547304402427991
} | C16H19N3O4 | ['[4*]CC', '[3*]O[3*]', '[15*]C1COCC1[15*]', '[9*]n1cc([14*])nn1', '[16*]c1ccc2c(c1)OCCO2'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[15*]C1COCC1[15*]', ['3', '15']], ['[9*]n1cc([14*])nn1', '[15*]C1COCC1[15*]', ['9', '15']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
Oc1nc2cc(C#CCN3CCC(Cc4cccc(F)c4)CC3)ccc2[nH]1 | {
"ESOL (logS)": -6.3229972000000005,
"LogP": 3.7138000000000018,
"Molecular Weight": 363.4360000000001,
"QED": 0.6976655987195595
} | C22H22FN3O | ['[4*]CC#Cc1ccc2[nH]c(O)nc2c1', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[4*]CC#Cc1ccc2[nH]c(O)nc2c1', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCCCN(CC)C(=O)Cc1csc(-c2ccoc2)n1 | {
"ESOL (logS)": -8.833250800000002,
"LogP": 3.5942000000000025,
"Molecular Weight": 292.404,
"QED": 0.7830979110946618
} | C15H20N2O2S | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccoc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccoc1', ['14', '16']]] |
CC(O)CNC(=O)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -6.4046978,
"LogP": 2.3155,
"Molecular Weight": 269.344,
"QED": 0.8748416949411736
} | C17H19NO2 | ['[4*]CC(C)O', '[5*]N[5*]', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(OC1CCOC1=O)c1cccc(Cl)c1Cl | {
"ESOL (logS)": -4.3149304,
"LogP": 2.465700000000001,
"Molecular Weight": 275.087,
"QED": 0.7778502022625923
} | C11H8Cl2O4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCOC1=O', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCOC1=O', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl', ['6', '16']]] |
CN(CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1ccc1ccccc12)CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1ccc1ccccc12.Cl | {
"ESOL (logS)": -20.12259259999999,
"LogP": 10.577999999999989,
"Molecular Weight": 860.073,
"QED": 0.1193176511122008
} | C43H36Cl5N7O2 | ['[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c2ccc3ccccc3c21', '[16*]c1ccc(Cl)cc1Cl', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c2ccc3ccccc3c21', '[16*]c1ccc(Cl)cc1Cl', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccc3ccccc3c21', ['6',... |
CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1cccnc1Br.[Cl-] | {
"ESOL (logS)": -6.9530016,
"LogP": 1.2785,
"Molecular Weight": 614.4430000000002,
"QED": 0.2569712066811578
} | C23H19BrCl2N4OS3 | ['[8*]CC', '[8*]C[n+]1ccsc1/C=c1\\s/c(=C2/Sc3cc(Cl)ccc3N2C)c(=O)n1[9*]', '[16*]c1cccnc1Br', '[Cl-]'] | [['[8*]CC', '[8*]C[n+]1ccsc1/C=c1\\s/c(=C2/Sc3cc(Cl)ccc3N2C)c(=O)n1[9*]', ['8', '9']], ['[8*]C[n+]1ccsc1/C=c1\\s/c(=C2/Sc3cc(Cl)ccc3N2C)c(=O)n1[9*]', '[16*]c1cccnc1Br', ['8', '16']]] |
Cc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)CC1 | {
"ESOL (logS)": -8.313803200000004,
"LogP": 4.950020000000005,
"Molecular Weight": 439.5630000000002,
"QED": 0.45149024648880737
} | C27H29N5O | ['[16*]c1ccccc1C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', '[16*]c1ccccc1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc([14*])nc21', ['8', '9']], ['[9*]n1ncc2c([16*])cc([14*])nc21', '[16*]c1ccccc1', ['14', '16']]] |
CCN(CCO)C(=O)c1csc(-c2cccs2)n1 | {
"ESOL (logS)": -6.3601980000000005,
"LogP": 2.3260000000000005,
"Molecular Weight": 282.39,
"QED": 0.9154183238521568
} | C12H14N2O2S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 | {
"ESOL (logS)": -6.790213200000002,
"LogP": 3.579200000000003,
"Molecular Weight": 354.4060000000001,
"QED": 0.7807953863723013
} | C20H22N2O4 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[16*]c1ccc(O)c([16*])c1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc(O)c([16*])c1', ['16', '16']]] |
O=C1COc2ccc(Cc3nc(CCc4ccccc4)n[nH]3)cc2N1 | {
"ESOL (logS)": -6.7994578,
"LogP": 2.5115999999999996,
"Molecular Weight": 334.37899999999996,
"QED": 0.7512277971492345
} | C19H18N4O2 | ['[16*]c1ccc2c(c1)NC(=O)CO2', '[8*]C[8*]', '[14*]c1n[nH]c([14*])n1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)NC(=O)CO2', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
[Na+].[O-]/N=[N+](\[O-])N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -1.4286030000000018,
"LogP": -1.812099999999997,
"Molecular Weight": 244.23,
"QED": 0.26598626450198376
} | C10H13N4NaO2 | ['[Na+]', '[5*]N1CCN(/[N+]([O-])=N/[O-])CC1', '[16*]c1ccccc1'] | [['[5*]N1CCN(/[N+]([O-])=N/[O-])CC1', '[16*]c1ccccc1', ['5', '16']]] |
COC(=O)Oc1cccc2c(=O)n(CC(=O)Nc3cc(NC(=O)Cn4c(=O)oc5c(OC(=O)OC)cccc5c4=O)cc(C(=O)O)c3)c(=O)oc12 | {
"ESOL (logS)": -10.498423800000001,
"LogP": 1.4887999999999983,
"Molecular Weight": 706.5290000000003,
"QED": 0.1446258308526875
} | C31H22N4O16 | ['[3*]OC', '[1*]C([1*])=O', '[3*]O[3*]', '[9*]n1c(=O)oc2c([16*])cccc2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2c([16*])cccc2c1=O', '[3*]O[3*]', '[1*]C([1*])=O', '[3*]OC', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[9*]n1c(=O)oc2c([16*])cccc2c1=O', ['3', '16'... |
c1ccc(Oc2cccc(NCc3nnc(C4CCC4)o3)c2)nc1 | {
"ESOL (logS)": -8.4226766,
"LogP": 4.136500000000002,
"Molecular Weight": 322.368,
"QED": 0.735150113810664
} | C18H18N4O2 | ['[14*]c1ccccn1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CCC1'] | [['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CCC1', ['14', '15']]] |
CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | {
"ESOL (logS)": -45.65863879999999,
"LogP": -0.572760000000011,
"Molecular Weight": 1558.948,
"QED": 0.01316204497470104
} | C77H119N23O12 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*... | [['[1*]C(=O)[C@@H](N)CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5... |
CC(Oc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1 | {
"ESOL (logS)": -6.226494000000001,
"LogP": 1.74,
"Molecular Weight": 320.37000000000006,
"QED": 0.8763225608992682
} | C15H16N2O4S | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1'] | [['[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*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1', ['5', '16']]] |
COCc1nc(C(=O)N2CCN(Cc3cccs3)CC2)cs1 | {
"ESOL (logS)": -6.690984000000001,
"LogP": 2.309,
"Molecular Weight": 337.4700000000001,
"QED": 0.8398557924564919
} | C15H19N3O2S2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCCN(C)C(=O)c1cnc2sccn2c1=O | {
"ESOL (logS)": -4.068068199999999,
"LogP": 1.2379999999999998,
"Molecular Weight": 251.31099999999998,
"QED": 0.824325305199258
} | C11H13N3O2S | ['[4*]CCC', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cnc2sccn2c1=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2sccn2c1=O', ['6', '16']]] |
COc1ccc(C2/C=C\CN(CC(C)(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1 | {
"ESOL (logS)": -8.925227600000003,
"LogP": 4.822100000000005,
"Molecular Weight": 410.5330000000001,
"QED": 0.6626314954828026
} | C25H31FN2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1C/C=C\\C([13*])N([10*])C(=O)C1', '[4*]CC(C)(C)C', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)(C)C', '[5*]N1C/C=C\\C([13*])N([10*])C(=O)C1', ['4', '5']], ['[8*]C[8*]', '[5*]N1C/C=C\\C([13*])N([10*])C(=O)C1', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[5*]N1C/C=C\\C([13*])N([10*])C(=O)C1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CC1=C(C(=O)Nc2cccnc2)C(c2cccc(O)c2)n2nnnc2N1 | {
"ESOL (logS)": -4.571813799999999,
"LogP": 1.7012999999999994,
"Molecular Weight": 349.35400000000004,
"QED": 0.6584589510608059
} | C17H15N7O2 | ['[1*]C(=O)C1=C(C)Nc2nnnn2C1c1cccc(O)c1', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C1=C(C)Nc2nnnn2C1c1cccc(O)c1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']]] |
CSc1nc(C)c(CCC(=O)Nc2ccccc2F)c(=O)[nH]1 | {
"ESOL (logS)": -6.718228000000001,
"LogP": 2.5106200000000003,
"Molecular Weight": 321.37700000000007,
"QED": 0.6553029970413955
} | C15H16FN3O2S | ['[11*]SC', '[14*]c1nc(C)c([16*])c(=O)[nH]1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '16']], ['[11*]SC', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['11', '14']]] |
CN(C)c1ccnc2sc3c(=O)n(-c4ccccc4)cnc3c12 | {
"ESOL (logS)": -4.851518600000002,
"LogP": 3.0614000000000017,
"Molecular Weight": 322.39300000000003,
"QED": 0.5690181589354044
} | C17H14N4OS | ['[5*]N(C)C', '[9*]n1cnc2c(sc3nccc([16*])c32)c1=O', '[16*]c1ccccc1'] | [['[5*]N(C)C', '[9*]n1cnc2c(sc3nccc([16*])c32)c1=O', ['5', '16']], ['[9*]n1cnc2c(sc3nccc([16*])c32)c1=O', '[16*]c1ccccc1', ['9', '16']]] |
Cc1ccn2nc(S(=O)(=O)Nc3cccc4ncccc34)nc2n1 | {
"ESOL (logS)": -4.764765199999999,
"LogP": 1.7817199999999997,
"Molecular Weight": 340.3680000000001,
"QED": 0.6097731851111166
} | C15H12N6O2S | ['[12*]S(=O)(=O)c1nc2nc(C)ccn2n1', '[5*]N[5*]', '[16*]c1cccc2ncccc12'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1nc2nc(C)ccn2n1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc2ncccc12', ['5', '16']]] |
CCCc1c(OCC(=O)O)ccc(C(C)=O)c1O | {
"ESOL (logS)": -6.7147901999999995,
"LogP": 2.0107000000000004,
"Molecular Weight": 252.266,
"QED": 0.7564577630474754
} | C13H16O5 | ['[8*]CCC', '[16*]c1ccc([16*])c(O)c1[16*]', '[3*]O[3*]', '[4*]CC(=O)O', '[6*]C(C)=O'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1[16*]', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(O)c1[16*]', ['6', '16']], ['[8*]CCC', '[16*]c1ccc([16*])c(O)c1[16*]', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC... | {
"ESOL (logS)": -85.45907150000004,
"LogP": -4.124429999999895,
"Molecular Weight": 3144.751999999995,
"QED": 0.0097799542879447
} | C151H223N39O33S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@... | [['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]... |
Cc1cc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2cc1-c1c(C)noc1C | {
"ESOL (logS)": -9.130270800000003,
"LogP": 6.554360000000004,
"Molecular Weight": 429.52000000000015,
"QED": 0.3821204733424648
} | C26H27N3O3 | ['[16*]c1cc2ncc([16*])c([16*])c2cc1C', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(C)(C)C', '[6*]C(=O)O', '[16*]c1c(C)noc1C'] | [['[5*]N[5*]', '[16*]c1cc2ncc([16*])c([16*])c2cc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cc2ncc([16*])c([16*])c2cc1C', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[16*]c1cc2ncc([16*])c([16*])c2cc1C', '[16*]c1c(C)noc1C', ['16', '16']]] |
O=c1c2scc(-c3ccccc3)c2ncn1-c1cccc(Cl)c1 | {
"ESOL (logS)": -6.160265800000001,
"LogP": 4.7676000000000025,
"Molecular Weight": 338.8190000000001,
"QED": 0.5275070053675092
} | C18H11ClN2OS | ['[9*]n1cnc2c([16*])csc2c1=O', '[16*]c1ccccc1', '[16*]c1cccc(Cl)c1'] | [['[9*]n1cnc2c([16*])csc2c1=O', '[16*]c1cccc(Cl)c1', ['9', '16']], ['[9*]n1cnc2c([16*])csc2c1=O', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccccc1NC(=O)C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1 | {
"ESOL (logS)": -8.276290200000002,
"LogP": 4.1464000000000025,
"Molecular Weight": 406.4610000000001,
"QED": 0.6896172639194613
} | C23H23FN4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ccc([14*])nn1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[14*]c1ccc([14*])nn1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COC(=O)c1ccoc1CN(C)CC(=O)N(C)C | {
"ESOL (logS)": -5.155879199999999,
"LogP": 0.5862,
"Molecular Weight": 254.28599999999994,
"QED": 0.7194311831910946
} | C12H18N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1occc1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1occc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1occc1[16*]', ['8', '14']]] |
Cc1cc(SCC(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)nc2ccccc12 | {
"ESOL (logS)": -10.032412200000001,
"LogP": 3.958820000000002,
"Molecular Weight": 512.6380000000001,
"QED": 0.2549208605567687
} | C23H20N4O4S3 | ['[14*]c1cc(C)c2ccccc2n1', '[11*]S[11*]', '[4*]CC(=O)NNC([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[4*]CC(=O)NNC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC(=O)NNC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1cc(C)c2ccccc2n1', ['11', '14']]] |
Cc1ccc([C@@H]2CCCN2S(=O)(=O)N[C@@H](C)c2nncn2C)o1 | {
"ESOL (logS)": -6.095292800000001,
"LogP": 1.4490199999999998,
"Molecular Weight": 339.42100000000005,
"QED": 0.8897199389563142
} | C14H21N5O3S | ['[14*]c1ccc(C)o1', '[5*]NS(=O)(=O)N1CCC[C@H]1[13*]', '[4*][C@H]([8*])C', '[14*]c1nncn1C'] | [['[4*][C@H]([8*])C', '[5*]NS(=O)(=O)N1CCC[C@H]1[13*]', ['4', '5']], ['[4*][C@H]([8*])C', '[14*]c1nncn1C', ['8', '14']], ['[5*]NS(=O)(=O)N1CCC[C@H]1[13*]', '[14*]c1ccc(C)o1', ['13', '14']]] |
Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc1 | {
"ESOL (logS)": -8.725628800000003,
"LogP": 4.655820000000004,
"Molecular Weight": 405.8810000000001,
"QED": 0.6280935026530989
} | C24H20ClNO3 | ['[16*]c1ccc(C)cc1', '[6*]C(=O)C[C@@]1(O)C(=O)N(C[8*])c2ccccc21', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)C[C@@]1(O)C(=O)N(C[8*])c2ccccc21', '[16*]c1ccc(C)cc1', ['6', '16']], ['[6*]C(=O)C[C@@]1(O)C(=O)N(C[8*])c2ccccc21', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)nc1-c1ccccc1 | {
"ESOL (logS)": -10.192522400000003,
"LogP": 6.6814000000000044,
"Molecular Weight": 457.94200000000006,
"QED": 0.3192870693980629
} | C25H16ClN3O2S | ['[6*]C(=O)O', '[14*]c1nc([14*])c([14*])s1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1nc([14*])c([14*])s1', '[9*]n1cc([16*])c([14*])n1', ['14', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccccc1', ['14', '16... |
COc1ccc(-c2cc(CN(C)c3ccc(S(=O)(=O)NC(C)(C)C)cc3[N+](=O)[O-])on2)cc1 | {
"ESOL (logS)": -10.610249800000004,
"LogP": 3.971600000000003,
"Molecular Weight": 474.5390000000002,
"QED": 0.38360766178772526
} | C22H26N4O6S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', ['5', '12']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])... |
Cc1cc(-c2nnc(SCC(=O)Nc3ccccn3)o2)no1 | {
"ESOL (logS)": -6.2735026000000005,
"LogP": 2.1588199999999995,
"Molecular Weight": 317.33000000000004,
"QED": 0.7133007547761772
} | C13H11N5O3S | ['[14*]c1cc(C)on1', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1cc(C)on1', '[14*]c1nnc([14*])o1', ['14', '14']]] |
OCC(O)CN1CC(Cc2ccccc2)Oc2cc(O)ccc21 | {
"ESOL (logS)": -5.9472528,
"LogP": 1.5554999999999997,
"Molecular Weight": 315.3690000000001,
"QED": 0.7807202509668637
} | C18H21NO4 | ['[4*]CC(O)CO', '[5*]N1CC([13*])Oc2cc(O)ccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC(O)CO', '[5*]N1CC([13*])Oc2cc(O)ccc21', ['4', '5']], ['[8*]C[8*]', '[5*]N1CC([13*])Oc2cc(O)ccc21', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1 | {
"ESOL (logS)": -6.402130400000001,
"LogP": 3.052200000000001,
"Molecular Weight": 345.362,
"QED": 0.6146777206022896
} | C19H15N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1ccc2nncn2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1ccc2nncn2n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(=O)OC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C | {
"ESOL (logS)": -7.045346600000001,
"LogP": 2.39544,
"Molecular Weight": 396.4870000000002,
"QED": 0.7573140148547081
} | C23H28N2O4 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1c(C)cc(O)cc1C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['8', '13']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1c(C)cc(O)cc1C', ['8', '16']]] |
CC1CCCC(Nc2ccc(-n3cncn3)cc2)C1 | {
"ESOL (logS)": -5.3718656000000005,
"LogP": 3.257900000000001,
"Molecular Weight": 256.353,
"QED": 0.9162396047139626
} | C15H20N4 | ['[15*]C1CCCC(C)C1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC(C)C1', ['5', '15']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C1c2cccc(NCCNCCO)c2C(=O)c2cccc(Cl)c21 | {
"ESOL (logS)": -7.2185436,
"LogP": 2.1092000000000004,
"Molecular Weight": 344.79800000000006,
"QED": 0.5968860013947422
} | C18H17ClN2O3 | ['[16*]c1cccc2c1C(=O)c1cccc(Cl)c1C2=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1C(=O)c1cccc(Cl)c1C2=O', ['5', '16']]] |
CC(C)(C)c1ccc(-c2cccc3cc(-c4ccc([N+](C)(C)C)cc4)ccc23)cc1.[I-] | {
"ESOL (logS)": -8.236573200000004,
"LogP": 4.672000000000006,
"Molecular Weight": 521.4860000000001,
"QED": 0.27168281279482165
} | C29H32IN | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[16*]c1ccc2c([16*])cccc2c1', '[16*]c1ccc([16*])cc1', '[5*][N+](C)(C)C', '[I-]'] | [['[5*][N+](C)(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc2c([16*])cccc2c1', ['16', '16']], ['[16*]c1ccc2c([16*])cccc2c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
O=C(NCCc1cccs1)c1c[nH]c2cccc(F)c12 | {
"ESOL (logS)": -6.428581400000001,
"LogP": 3.341000000000002,
"Molecular Weight": 288.34700000000004,
"QED": 0.7595705330585864
} | C15H13FN2OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[16*]c1c[nH]c2cccc(F)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc(C/N=C/c2cc(Br)cc(OC)c2O)cc1 | {
"ESOL (logS)": -7.7696444000000024,
"LogP": 3.791000000000003,
"Molecular Weight": 350.2120000000001,
"QED": 0.8350739115119784
} | C16H16BrNO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C/N=C/c1cc(Br)cc([16*])c1O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[8*]C/N=C/c1cc(Br)cc([16*])c1O', ['3', '16']], ['[8*]C/N=C/c1cc(Br)cc([16*])c1O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Nc1cccc(CNC(=O)C2CC2C2CC2)c1)C1CCC1 | {
"ESOL (logS)": -7.898085600000001,
"LogP": 3.0875000000000012,
"Molecular Weight": 312.41300000000007,
"QED": 0.8478231884065969
} | C19H24N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1C1CC1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1C1CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8... |
CCOC(=O)c1sc(-c2ccc(C(N)=O)cc2)nc1C | {
"ESOL (logS)": -5.712428400000001,
"LogP": 2.394120000000001,
"Molecular Weight": 290.34400000000005,
"QED": 0.87643062993069
} | C14H14N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
N[C@H](Cc1cc(F)c(F)cc1F)c1ccncc1 | {
"ESOL (logS)": -5.1529638,
"LogP": 2.7414000000000005,
"Molecular Weight": 252.239,
"QED": 0.8529369240936245
} | C13H11F3N2 | ['[8*]C[C@H]([8*])N', '[16*]c1cc(F)c(F)cc1F', '[16*]c1ccncc1'] | [['[8*]C[C@H]([8*])N', '[16*]c1ccncc1', ['8', '16']], ['[8*]C[C@H]([8*])N', '[16*]c1cc(F)c(F)cc1F', ['8', '16']]] |
Clc1cc2nc(C3CCCO3)[nH]c2cc1Cl | {
"ESOL (logS)": -4.320500000000001,
"LogP": 3.7212000000000014,
"Molecular Weight": 257.12,
"QED": 0.8448573980190123
} | C11H10Cl2N2O | ['[14*]c1nc2cc(Cl)c(Cl)cc2[nH]1', '[13*]C1CCCO1'] | [['[13*]C1CCCO1', '[14*]c1nc2cc(Cl)c(Cl)cc2[nH]1', ['13', '14']]] |
COc1cc(C#N)ccc1Oc1ccc(N)cc1C | {
"ESOL (logS)": -5.3539658,
"LogP": 3.2498000000000005,
"Molecular Weight": 254.289,
"QED": 0.8535126936834297
} | C15H14N2O2 | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[16*]c1ccc(N)cc1C'] | [['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(N)cc1C', ['3', '16']]] |
O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)C1CCCCC1 | {
"ESOL (logS)": -7.644891000000004,
"LogP": 4.5320000000000045,
"Molecular Weight": 363.5050000000003,
"QED": 0.8666528790812434
} | C23H29N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
O=C(NCC(O)c1ccsc1)Nc1ccccc1 | {
"ESOL (logS)": -5.670486800000001,
"LogP": 2.603200000000001,
"Molecular Weight": 262.334,
"QED": 0.7928134886353365
} | C13H14N2O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccsc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1ccsc1', ['8', '16']]] |
COc1ccccc1C1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCN1CCOCC1 | {
"ESOL (logS)": -8.950617600000003,
"LogP": 2.6790400000000005,
"Molecular Weight": 457.55200000000036,
"QED": 0.6392845422266652
} | C23H27N3O5S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1sc(C)nc1C', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1sc(C)nc1C', ['6', '14']], ['[4*]CC[8*]', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', ['8', '10']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccccc1[16*]', ['13', '16']]] |
NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)OCO3)s1 | {
"ESOL (logS)": -5.0465143999999995,
"LogP": 1.0541999999999994,
"Molecular Weight": 340.38200000000006,
"QED": 0.8649353635599437
} | C13H12N2O5S2 | ['[14*]c1ccc(S(N)(=O)=O)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(S(N)(=O)=O)s1', ['8', '14']]] |
Cc1cc(C(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)nc(N(C)C)n1 | {
"ESOL (logS)": -4.947158600000001,
"LogP": 0.8470399999999998,
"Molecular Weight": 345.4070000000001,
"QED": 0.8822848337638481
} | C16H23N7O2 | ['[14*]c1cc(C)nc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nn(C)c(C)c1[16*]', '[1*]C([6*])=O', '[5*]N(C)C', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N(C)C', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nn(C)c(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)nc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(C)c1[16*]', ['6', '14']]] |
Cc1cccc(C(=O)Nc2nc3cc4c(cc3s2)OCCCO4)n1 | {
"ESOL (logS)": -5.125022000000001,
"LogP": 3.4133200000000015,
"Molecular Weight": 341.39200000000017,
"QED": 0.7730761104934761
} | C17H15N3O3S | ['[14*]c1cccc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2cc3c(cc2s1)OCCCO3'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc3c(cc2s1)OCCCO3', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']]] |
Cc1ccccc1SCC(=O)Nc1ccc(O)cc1 | {
"ESOL (logS)": -6.326608,
"LogP": 3.431420000000002,
"Molecular Weight": 273.35699999999997,
"QED": 0.6625193724708176
} | C15H15NO2S | ['[16*]c1ccccc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccccc1C', ['11', '16']]] |
Cc1nc2c(s1)CCCC2NS(=O)(=O)NCc1ccccc1 | {
"ESOL (logS)": -6.781779600000001,
"LogP": 2.45312,
"Molecular Weight": 337.4700000000001,
"QED": 0.8802371494441522
} | C15H19N3O2S2 | ['[5*]NS(=O)(=O)NC1CCCc2sc(C)nc21', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]NS(=O)(=O)NC1CCCc2sc(C)nc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Nc1cc(NC(=O)COc2ccc(F)cc2F)ccc1F | {
"ESOL (logS)": -6.0100056,
"LogP": 2.7036000000000007,
"Molecular Weight": 296.248,
"QED": 0.8526188305878144
} | C14H11F3N2O2 | ['[16*]c1ccc(F)c(N)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[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(F)cc1F', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(N)c1', ['5', '16']]] |
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