smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOC(=O)c1noc2ncnc(Nc3ccc(OC)cc3)c12 | {
"ESOL (logS)": -6.499087200000002,
"LogP": 2.5467000000000004,
"Molecular Weight": 314.3010000000001,
"QED": 0.7171813797728974
} | C15H14N4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncnc2onc([14*])c12', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2onc([14*])c12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncnc2onc([14*])c12', ['6', '14']]] |
CCOC(=O)c1cccc(C(=O)Nc2nc3ccc(OC)cc3s2)n1 | {
"ESOL (logS)": -7.199031200000002,
"LogP": 3.1289000000000016,
"Molecular Weight": 357.3910000000001,
"QED": 0.7056645952039188
} | C17H15N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1c... |
CC(=O)c1ccc(NC(=O)N(C)CC(F)F)cc1C | {
"ESOL (logS)": -6.1213744000000005,
"LogP": 2.926420000000001,
"Molecular Weight": 270.27899999999994,
"QED": 0.8550892979291342
} | C13H16F2N2O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(F)F', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
N#C/C(=N/NC(=N)N)c1cccs1 | {
"ESOL (logS)": -2.3451325,
"LogP": 0.4588499999999999,
"Molecular Weight": 193.235,
"QED": 0.3612294456549284
} | C7H7N5S | ['N#C/C(=N/NC(=N)N)c1cccs1'] | [] |
CCc1ccc(CN(C)C(=O)C2CCN(C(=O)COC)CC2)nc1 | {
"ESOL (logS)": -7.020340399999999,
"LogP": 1.4873999999999996,
"Molecular Weight": 333.4320000000001,
"QED": 0.791134372966007
} | C18H27N3O3 | ['[8*]CC', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[8*]CC', '[14*]c1ccc([1... |
O=C(CN1CCCCC1=O)NCc1cc(Br)cs1 | {
"ESOL (logS)": -5.937416000000001,
"LogP": 2.1393000000000004,
"Molecular Weight": 331.235,
"QED": 0.918973593979761
} | C12H15BrN2O2S | ['[1*]C(=O)C[8*]', '[10*]N1CCCCC1=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(Br)cs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCCCC1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1cc(Br)cs1', ['8', '14']]] |
Cc1noc(CCCC(=O)N2CCC(=Cc3cccc(F)c3)CC2)n1 | {
"ESOL (logS)": -7.638959000000002,
"LogP": 3.5458200000000026,
"Molecular Weight": 343.4020000000001,
"QED": 0.8329728829702973
} | C19H22FN3O2 | ['[14*]c1nc(C)no1', '[1*]C(=O)CCC[8*]', '[5*]N1CCC(=[7*])CC1', '[7*]=Cc1cccc(F)c1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCC(=[7*])CC1', ['1', '5']], ['[5*]N1CCC(=[7*])CC1', '[7*]=Cc1cccc(F)c1', ['7', '7']], ['[1*]C(=O)CCC[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
CC(C)N(CC(N)=O)C(=O)c1ccc(OCc2ccccc2)cc1 | {
"ESOL (logS)": -8.4186002,
"LogP": 2.6014999999999997,
"Molecular Weight": 326.396,
"QED": 0.8498071253134327
} | C19H22N2O3 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc... |
CCCCN(C)C(=O)c1onc(-c2ccccn2)c1N | {
"ESOL (logS)": -6.225075800000001,
"LogP": 2.1909,
"Molecular Weight": 274.324,
"QED": 0.9028713234895772
} | C14H18N4O2 | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1noc([14*])c1N', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])c1N', ['6', '14']], ['[14*]c1noc([14*])c1N', '[14*]c1ccccn1', ['14', '14']]] |
Cc1cc(N(C)C(C)c2cccnc2)nc(-c2ccccn2)n1 | {
"ESOL (logS)": -6.530221600000001,
"LogP": 3.439420000000002,
"Molecular Weight": 305.38500000000005,
"QED": 0.7387956602656147
} | C18H19N5 | ['[14*]c1cc(C)nc([14*])n1', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1cccnc1', '[14*]c1ccccn1'] | [['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[4*]C([8*])C', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1cc(C)nc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CC[NH2+][C@H](Cc1ccncc1)C(C)(C)[NH+](C)C | {
"ESOL (logS)": -5.238257200000001,
"LogP": -0.5008999999999977,
"Molecular Weight": 237.391,
"QED": 0.6870865077514362
} | C14H27N3+2 | ['[4*]CC', '[5*][NH2+][5*]', '[4*][C@H](C[8*])C([4*])(C)C', '[16*]c1ccncc1', '[5*][NH+](C)C'] | [['[4*]CC', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H](C[8*])C([4*])(C)C', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H](C[8*])C([4*])(C)C', '[5*][NH+](C)C', ['4', '5']], ['[4*][C@H](C[8*])C([4*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
COc1ccc2cc(C(=O)N3CCOC(c4ccccc4)C3)[nH]c2c1 | {
"ESOL (logS)": -6.017450200000001,
"LogP": 3.390200000000002,
"Molecular Weight": 336.391,
"QED": 0.7975319752279804
} | C20H20N2O3 | ['[3*]OC', '[14*]c1cc2ccc([16*])cc2[nH]1', '[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[3*]OC', '[14*]c1cc2ccc([16*])cc2[nH]1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccc([16*])cc2[nH]1', ['6', '14']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccccc1', ['13', '16']]] |
Cc1csc(NC(=O)NCC(=O)NC2CC2)n1 | {
"ESOL (logS)": -4.4512735999999995,
"LogP": 0.85162,
"Molecular Weight": 254.31499999999997,
"QED": 0.7446071612986354
} | C10H14N4O2S | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
O=C1CCCCC(=O)C1=CSc1ccccc1Cl | {
"ESOL (logS)": -5.4005772000000025,
"LogP": 4.028200000000003,
"Molecular Weight": 280.77600000000007,
"QED": 0.35496667954693056
} | C14H13ClO2S | ['[11*]SC=C1C(=O)CCCCC1=O', '[16*]c1ccccc1Cl'] | [['[11*]SC=C1C(=O)CCCCC1=O', '[16*]c1ccccc1Cl', ['11', '16']]] |
O=C1C(O)=C(c2c[nH]c3ccccc23)C(=O)C(O)=C1c1ccccc1 | {
"ESOL (logS)": -5.153830400000002,
"LogP": 3.5581000000000014,
"Molecular Weight": 331.32700000000006,
"QED": 0.6263252032397445
} | C20H13NO4 | ['O=C1C(O)=C(c2c[nH]c3ccccc23)C(=O)C(O)=C1c1ccccc1'] | [] |
O=Nc1ccc(O)c2ncccc12 | {
"ESOL (logS)": -2.802914800000001,
"LogP": 2.3383000000000003,
"Molecular Weight": 174.159,
"QED": 0.6745934005219832
} | C9H6N2O2 | ['O=Nc1ccc(O)c2ncccc12'] | [] |
CC(C#N)CN(C)C(=O)c1cccc(OCc2cccnc2)c1 | {
"ESOL (logS)": -7.7562242,
"LogP": 2.8922800000000013,
"Molecular Weight": 309.369,
"QED": 0.822650323830527
} | C18H19N3O2 | ['[4*]CC(C)C#N', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(C)C#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=S(=O)(NC1CCN(CCOc2ccc(Br)cc2)CC1)c1ccccc1 | {
"ESOL (logS)": -9.474729000000002,
"LogP": 3.270800000000002,
"Molecular Weight": 439.3750000000001,
"QED": 0.7197844651364347
} | C19H23BrN2O3S | ['[12*]S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
COc1ccc(CN(C)C(=O)CN2CCOCC2C2CC2)cc1F | {
"ESOL (logS)": -7.300928399999999,
"LogP": 1.9035,
"Molecular Weight": 336.40700000000004,
"QED": 0.7957397413628563
} | C18H25FN2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C(C)(C)c1cc(NCCN2CCCC2)ncn1 | {
"ESOL (logS)": -13.422302000000002,
"LogP": 6.133520000000006,
"Molecular Weight": 589.062,
"QED": 0.27795131317951527
} | C29H32ClF3N6O2 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C(=O)C([8*])(C)C', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([1... |
NC(=O)n1cc(NC(=O)N2CCS[C@H]2C(=O)Nc2cncc(Br)c2)c2ccccc21 | {
"ESOL (logS)": -6.5607940000000005,
"LogP": 3.2711000000000015,
"Molecular Weight": 489.3550000000001,
"QED": 0.5214734909626739
} | C19H17BrN6O3S | ['[16*]c1cn(C(N)=O)c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCS[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cncc(Br)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCS[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cn(C(N)=O)c2ccccc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1cncc(Br)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCS[C@H]1[13*]', ['6', '13']]] |
COCCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2C1=O | {
"ESOL (logS)": -9.300494200000003,
"LogP": 4.223500000000002,
"Molecular Weight": 444.4660000000002,
"QED": 0.4661476228779188
} | C25H21FN4O3 | ['[3*]OC', '[4*]CC[8*]', '[10*]N1Cc2cccc([16*])c2C1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nc2cc(F)ccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1Cc2cccc([16*])c2C1=O', ['6', '16']], ['[4*]CC[8*]', '[10*]N1Cc2cccc([16*])c2C1=O', ['8', '10']], ['[14*]c1nc2cc(F)ccc2[nH]1', '[16*]c1cccc([16*])c1', ['14', '1... |
CC1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1 | {
"ESOL (logS)": -11.021272000000003,
"LogP": 7.082200000000005,
"Molecular Weight": 561.5300000000001,
"QED": 0.26288246410646876
} | C28H25F6N5O | ['[5*]N1CC(C)OC(C)C1', '[4*]C[8*]', '[14*]c1nc([14*])c2ccc([16*])cc2n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccc([16*])cc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])c2ccc([16*])cc2n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1ncccc1[1... |
CC(C)Cc1nnc(NC(=O)C2Cc3ccccc3N2C)s1 | {
"ESOL (logS)": -6.089672,
"LogP": 2.736200000000001,
"Molecular Weight": 316.43,
"QED": 0.9420710874110482
} | C16H20N4OS | ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1Cc2ccccc2N1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2N1C', ['6', '13']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)... | {
"ESOL (logS)": -60.23150600000004,
"LogP": -6.493559999999885,
"Molecular Weight": 2886.5239999999953,
"QED": 0.00729447452668137
} | C130H193N35O30S5 | ['[11*]SC', '[4*]CC[8*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)NCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)NCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H](... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])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*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*... |
CC1(C)CC1C(=O)N/C(=C\CCCCCSCC(N)C(=O)O)C(=O)O | {
"ESOL (logS)": -11.583720399999999,
"LogP": 1.8226999999999998,
"Molecular Weight": 372.487,
"QED": 0.30357360768280023
} | C17H28N2O5S | ['[15*]C1CC1(C)C', '[1*]C([6*])=O', '[5*]NC(=[7*])C(=O)O', '[4*]CCCCCC=[7*]', '[11*]S[11*]', '[4*]CC(N)C(=O)O'] | [['[1*]C([6*])=O', '[5*]NC(=[7*])C(=O)O', ['1', '5']], ['[4*]CCCCCC=[7*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(N)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[15*]C1CC1(C)C', ['6', '15']], ['[5*]NC(=[7*])C(=O)O', '[4*]CCCCCC=[7*]', ['7', '7']]] |
CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3 | {
"ESOL (logS)": -10.397108400000004,
"LogP": 4.792200000000005,
"Molecular Weight": 433.55200000000025,
"QED": 0.5624544892424528
} | C26H31N3O3 | ['[4*]CCC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc2[nH]c3c(c2c1)CC(C)CC3'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2[n... |
Nc1ccc(S(=O)(=O)O)cc1/N=N/c1ccc(C[C@H](NC(=O)C(F)(F)F)C(=O)O)cc1 | {
"ESOL (logS)": -8.789631,
"LogP": 2.6051,
"Molecular Weight": 460.39000000000016,
"QED": 0.2792422538720792
} | C17H15F3N4O6S | ['[16*]c1ccc(/N=N/c2cc(S(=O)(=O)O)ccc2N)cc1', '[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)C(F)(F)F'] | [['[1*]C(=O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc(/N=N/c2cc(S(=O)(=O)O)ccc2N)cc1', ['8', '16']]] |
CN(C)C(=O)c1ccc(CS(=O)(=O)c2cccs2)cc1 | {
"ESOL (logS)": -5.981348400000001,
"LogP": 2.423800000000001,
"Molecular Weight": 309.412,
"QED": 0.8713463661715376
} | C14H15NO3S2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]CS(=O)(=O)c1cccs1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CS(=O)(=O)c1cccs1', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC1COCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C | {
"ESOL (logS)": -3.1218500000000007,
"LogP": 0.2864000000000002,
"Molecular Weight": 325.3900000000001,
"QED": 0.7952147719919793
} | C14H19N3O4S | ['[5*]N1CCOCC1C', '[12*]S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C'] | [['[5*]N1CCOCC1C', '[12*]S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C', ['5', '12']]] |
CCOc1ccc(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)cc1 | {
"ESOL (logS)": -8.812667400000002,
"LogP": 4.157940000000003,
"Molecular Weight": 372.4460000000001,
"QED": 0.7025879752723527
} | C19H20N2O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', '[14*]c1cc(C)no1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1cc(C)no1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['14', '16']]] |
CC(C)N1C[C@H](C(=O)N[C@@H](CO)C(=O)[O-])CC1=O | {
"ESOL (logS)": -3.0793382000000022,
"LogP": -2.5296999999999965,
"Molecular Weight": 257.26599999999996,
"QED": 0.5641285512033363
} | C11H17N2O5- | ['[8*]C(C)C', '[10*]N1C[C@H]([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CO)C(=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CO)C(=O)[O-]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C[C@H]([15*])CC1=O', ['6', '15']], ['[8*]C(C)C', '[10*]N1C[C@H]([15*])CC1=O', ['8', '10']]] |
COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1 | {
"ESOL (logS)": -9.5206268,
"LogP": 2.3333600000000008,
"Molecular Weight": 486.5500000000002,
"QED": 0.4404193887496577
} | C23H26N4O6S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[16*]c1cc(C)cc(C)c1', '[12*]S(=O)(=O)c1c(C)nc(O)nc1O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(C)nc(O)nc1O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[4*]C[8*... |
OC[C@H]1CCCCN1c1ccc2nccnc2n1 | {
"ESOL (logS)": -3.3055276,
"LogP": 1.376,
"Molecular Weight": 244.29800000000006,
"QED": 0.8642674539007306
} | C13H16N4O | ['[8*]CO', '[5*]N1CCCC[C@@H]1[13*]', '[14*]c1ccc2nccnc2n1'] | [['[5*]N1CCCC[C@@H]1[13*]', '[14*]c1ccc2nccnc2n1', ['5', '14']], ['[8*]CO', '[5*]N1CCCC[C@@H]1[13*]', ['8', '13']]] |
O=C(Cc1c(Sc2cccc(F)c2)[nH]c2ccccc12)NC[C@@H]1CCCO1 | {
"ESOL (logS)": -9.040168200000002,
"LogP": 4.295900000000003,
"Molecular Weight": 384.4760000000002,
"QED": 0.6663829601268266
} | C21H21FN2O2S | ['[1*]C(=O)C[8*]', '[14*]c1[nH]c2ccccc2c1[16*]', '[11*]S[11*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1CCCO1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[1*]C(=O)C[8*]', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1[nH]c2ccccc2c1[16*]', ['11', '14']], ['[11*]S[11*]', '[16*]c1cccc(F)c1', ['11', '16']]] |
CC(C)(C)OC(=O)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12 | {
"ESOL (logS)": -7.815421600000003,
"LogP": 5.5903000000000045,
"Molecular Weight": 413.47300000000007,
"QED": 0.32365115524834576
} | C26H23NO4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccc2c(c1)OCO2', '[16*]c1c2ccccc2nc2ccccc12'] | [['[1*]C(=O)C([8*])[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1c2ccccc2nc2ccccc12', ['8', '16']]] |
Cc1cc(C)cc(CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4... | {
"ESOL (logS)": -32.09879739999998,
"LogP": -6.122759999999997,
"Molecular Weight": 2576.1509999999967,
"QED": 0.016692671947627136
} | C122H156ClN21O39 | ['[16*]c1cc(C)cc(C)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1NC(=O)CNC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])NC... | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H]... |
C=CC(=O)/N=c1\sc2ccccc2n1-c1ccccc1 | {
"ESOL (logS)": -4.942521400000001,
"LogP": 3.3053000000000017,
"Molecular Weight": 280.35200000000003,
"QED": 0.6631343930429681
} | C16H12N2OS | ['[9*]n1/c(=N/C(=O)C=C)sc2ccccc21', '[16*]c1ccccc1'] | [['[9*]n1/c(=N/C(=O)C=C)sc2ccccc21', '[16*]c1ccccc1', ['9', '16']]] |
O=S1(=O)C=C(SCc2ccccc2)Nc2ccccc21 | {
"ESOL (logS)": -5.890532600000001,
"LogP": 3.618100000000002,
"Molecular Weight": 303.408,
"QED": 0.9404923163183938
} | C15H13NO2S2 | ['[11*]SC1=CS(=O)(=O)c2ccccc2N1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]SC1=CS(=O)(=O)c2ccccc2N1', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)C(=O)COC(=O)c1ccc(O)cc1 | {
"ESOL (logS)": -4.5583014,
"LogP": 2.1642,
"Molecular Weight": 236.267,
"QED": 0.8167236553544056
} | C13H16O4 | ['[4*]CC(=O)C(C)(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(=O)C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']]] |
C=C[C@@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(OC(C)=O)cc2)C1(C#N)C#N | {
"ESOL (logS)": -9.769661600000006,
"LogP": 5.482100000000006,
"Molecular Weight": 511.6030000000003,
"QED": 0.2546686557341039
} | C29H25N3O4S | ['[5*]N1c2ccc(C)cc2[C@@H](C=C)C(C#N)(C#N)[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1c2ccc(C)cc2[C@@H](C=C)C(C#N)(C#N)[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N1c2ccc(C)cc2[C@@H](C=C)C(C#N)(C#N)[C@H]1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CCc1ccccc1NC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3 | {
"ESOL (logS)": -9.829672600000004,
"LogP": 4.297700000000003,
"Molecular Weight": 413.5680000000002,
"QED": 0.5665350599412462
} | C21H23N3O2S2 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nc2sc3c(c2c(=O)[nH]1)CCC3'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2sc3c(c2c(=O)[nH]1)CCC3', ['8', '14']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1c(Cl)c(C(=O)N2CCN(C)CC2)nn1C | {
"ESOL (logS)": -2.3925669999999992,
"LogP": 0.76952,
"Molecular Weight": 256.7369999999999,
"QED": 0.7454161904212241
} | C11H17ClN4O | ['[14*]c1nn(C)c(C)c1Cl', '[1*]C([6*])=O', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(C)c1Cl', ['6', '14']]] |
CCCn1cnnc1C1CCCN(C(=O)c2ccc(OC)cc2C)C1 | {
"ESOL (logS)": -7.238846200000002,
"LogP": 3.0249200000000016,
"Molecular Weight": 342.4430000000001,
"QED": 0.8378854649181013
} | C19H26N4O2 | ['[8*]CCC', '[9*]n1cnnc1[14*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[8*]CCC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[9*]n1cnnc1[14*]', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
O=c1ccn(C2COc3ccccc3CO2)c(=O)[nH]1 | {
"ESOL (logS)": -2.2035157999999995,
"LogP": 0.6443999999999999,
"Molecular Weight": 260.24899999999997,
"QED": 0.816440975487061
} | C13H12N2O4 | ['[9*]n1ccc(=O)[nH]c1=O', '[13*]C1COc2ccccc2CO1'] | [['[9*]n1ccc(=O)[nH]c1=O', '[13*]C1COc2ccccc2CO1', ['9', '13']]] |
CC(CNC(=O)OC(C)(C)C)N(C)C(=O)c1cc(-c2ccco2)on1 | {
"ESOL (logS)": -7.083673400000002,
"LogP": 2.9198000000000013,
"Molecular Weight": 349.38700000000006,
"QED": 0.8910892373560357
} | C17H23N3O5 | ['[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14... |
CC(C)(C)c1nn2c(=O)cc(-c3cccc(C#N)c3)[nH]c2c1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.750770400000002,
"LogP": 5.179180000000004,
"Molecular Weight": 402.8850000000001,
"QED": 0.5016615575582667
} | C23H19ClN4O | ['[8*]C(C)(C)C', '[14*]c1cc(=O)n2nc([14*])c([16*])c2[nH]1', '[16*]c1cccc(C#N)c1', '[16*]c1ccc(Cl)cc1'] | [['[8*]C(C)(C)C', '[14*]c1cc(=O)n2nc([14*])c([16*])c2[nH]1', ['8', '14']], ['[14*]c1cc(=O)n2nc([14*])c([16*])c2[nH]1', '[16*]c1cccc(C#N)c1', ['14', '16']], ['[14*]c1cc(=O)n2nc([14*])c([16*])c2[nH]1', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
C[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)/C=C/CC2CC2)[C@H](C)OC(=O)[C@@H]2C[C@@H](C)CN2C1=O | {
"ESOL (logS)": -11.080042200000001,
"LogP": 1.8923000000000056,
"Molecular Weight": 782.8859999999997,
"QED": 0.2650185070641919
} | C40H52F2N6O8 | ['[15*][C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@H]1C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cc(F)cc(F)c1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=CC[8*]', '[15*]C1CC1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@H]1C', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=CC[8*... |
O=C(Cn1cnnn1)NCCC(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.883825799999999,
"LogP": 2.011499999999999,
"Molecular Weight": 321.38400000000007,
"QED": 0.722345685039582
} | C18H19N5O | ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', '[5*]N[5*]', '[4*]CCC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[4*]CCC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CCC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(-c2nc3cc(-c4nc5cc(-c6nc7cc(N8CCN(C)CC8)ccc7[nH]6)ccc5[nH]4)ccc3[nH]2)ccc1O | {
"ESOL (logS)": -9.995048400000005,
"LogP": 5.782500000000005,
"Molecular Weight": 570.6570000000004,
"QED": 0.20688629744102505
} | C33H30N8O2 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[14*]c1nc2cc([16*])ccc2[nH]1', '[14*]c1nc2cc([16*])ccc2[nH]1', '[14*]c1nc2cc([16*])ccc2[nH]1', '[5*]N1CCN(C)CC1'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[5*]N1CCN(C)CC1', '[14*]c1nc2cc([16*])ccc2[nH]1', ['5', '16']], ['[14*]c1nc2cc([16*])ccc2[nH]1', '[16*]c1ccc(O)c([16*])c1', ['14', '16']], ['[14*]c1nc2cc([16*])ccc2[nH]1', '[14*]c1nc2cc([16*])ccc2[nH]1', ['14', '16']], ['[14*]c1nc2cc([16*])ccc2[nH]1', '[14*]c1nc2cc... |
O=C(/C=C/c1ccc([N+](=O)[O-])o1)NCc1ccccc1 | {
"ESOL (logS)": -6.483974,
"LogP": 2.5174000000000003,
"Molecular Weight": 272.26,
"QED": 0.5145169138093585
} | C14H12N2O4 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])o1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])o1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C#CCOc1ccc(C2CC(=O)Nc3[nH]nc(C)c32)cc1OC | {
"ESOL (logS)": -5.7283908,
"LogP": 2.21282,
"Molecular Weight": 311.341,
"QED": 0.8489043633454487
} | C17H17N3O3 | ['[4*]CC#C', '[3*]O[3*]', '[16*]c1ccc(C2CC(=O)Nc3[nH]nc(C)c32)cc1[16*]', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C2CC(=O)Nc3[nH]nc(C)c32)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C2CC(=O)Nc3[nH]nc(C)c32)cc1[16*]', ['3', '16']]] |
CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC(O)Cc3ccccc3)C[C@H]21 | {
"ESOL (logS)": -9.743133200000003,
"LogP": 2.871100000000002,
"Molecular Weight": 414.57100000000014,
"QED": 0.6969380595938651
} | C23H30N2O3S | ['[8*]CC', '[5*]N1C[C@@H]2[C@H](C1)C2([15*])[15*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[4*]CC(O)C[8*]', '[16*]c1ccccc1'] | [['[4*]CC(O)C[8*]', '[5*]N1C[C@@H]2[C@H](C1)C2([15*])[15*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[5*]N1C[C@@H]2[C@H](C1)C2([15*])[15*]', ['8', '15']], ['[4*]CC(O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1C[C@@H]2[C@H](C1)C2([15... |
O=C(Nc1ccc(Br)cc1F)N1CC=C(c2c[nH]c3ccccc23)CC1 | {
"ESOL (logS)": -7.086664600000002,
"LogP": 5.390700000000003,
"Molecular Weight": 414.27800000000013,
"QED": 0.5805177533800909
} | C20H17BrFN3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1F', '[5*]N1CC=C(c2c[nH]c3ccccc23)CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC=C(c2c[nH]c3ccccc23)CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1F', ['5', '16']]] |
CCCCCCCCn1cc(CN2CCCCC2)c2c(OC)cccc21 | {
"ESOL (logS)": -13.030303800000006,
"LogP": 5.996300000000007,
"Molecular Weight": 356.5540000000001,
"QED": 0.48601080132608165
} | C23H36N2O | ['[8*]CCCCCCCC', '[9*]n1cc([16*])c2c([16*])cccc21', '[4*]C[8*]', '[5*]N1CCCCC1', '[3*]OC'] | [['[3*]OC', '[9*]n1cc([16*])c2c([16*])cccc21', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[8*]CCCCCCCC', '[9*]n1cc([16*])c2c([16*])cccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])c2c([16*])cccc21', ['8', '16']]] |
O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | {
"ESOL (logS)": -16.664331600000004,
"LogP": 4.720000000000007,
"Molecular Weight": 940.1179999999999,
"QED": 0.10181900617350617
} | C55H57N9O6 | ['[10*]N1CC(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@@H]2C1=O', '[8*]CCC[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[14*]c1ccccn1', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[8*]CCC[8*]', '[10*]N1CC(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@@H]2C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1CC(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@@H]2C1=O', ['8', '13']], ['[8*]C[8*]', '[10*]N1CC(=O)N[C@@H]([13*])C(=... |
CCN(CCCNC(=O)c1ccc(C)c(C)c1)S(C)(=O)=O | {
"ESOL (logS)": -7.767146200000001,
"LogP": 1.7048400000000001,
"Molecular Weight": 312.43500000000006,
"QED": 0.7794240894964046
} | C15H24N2O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']]] |
NC(=O)CCCNC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 | {
"ESOL (logS)": -8.133691599999999,
"LogP": 2.325899999999999,
"Molecular Weight": 340.38300000000004,
"QED": 0.580029457637014
} | C18H20N4O3 | ['[4*]CCCC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[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']], ['[4*]CCCC(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6'... |
CS(=O)(=O)c1snnc1C1CCCN(Cc2ccncc2)C1 | {
"ESOL (logS)": -5.5176456,
"LogP": 1.7162000000000002,
"Molecular Weight": 338.458,
"QED": 0.844696810598026
} | C14H18N4O2S2 | ['[14*]c1nnsc1S(C)(=O)=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1nnsc1S(C)(=O)=O', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
COCc1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)n[nH]2)cc1 | {
"ESOL (logS)": -7.1453382,
"LogP": 3.178820000000001,
"Molecular Weight": 322.368,
"QED": 0.7558646820116575
} | C18H18N4O2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(=O)c1ccc(NC(=O)N2CCCC(NC(=O)C(C)C)C2)cc1C | {
"ESOL (logS)": -6.480402200000001,
"LogP": 2.966120000000001,
"Molecular Weight": 345.4430000000001,
"QED": 0.8236131077495035
} | C19H27N3O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
Nc1c2c(nc3c1C(c1ccc(Br)cc1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2 | {
"ESOL (logS)": -5.410005200000004,
"LogP": 3.722000000000002,
"Molecular Weight": 475.34600000000034,
"QED": 0.4008013033651376
} | C24H19BrN4O2 | ['Nc1c2c(nc3c1C(c1ccc(Br)cc1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2'] | [] |
N#CCC(COc1ccc(F)c(F)c1)N1CCCC1 | {
"ESOL (logS)": -6.707662600000001,
"LogP": 2.721680000000001,
"Molecular Weight": 266.29099999999994,
"QED": 0.8218132845308006
} | C14H16F2N2O | ['[4*]CC([4*])CC#N', '[3*]O[3*]', '[16*]c1ccc(F)c(F)c1', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC([4*])CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c(F)c1', ['3', '16']], ['[4*]CC([4*])CC#N', '[5*]N1CCCC1', ['4', '5']]] |
CC1CC(C)CN(C(=O)CNc2cccc(F)c2F)C1 | {
"ESOL (logS)": -5.4276268000000005,
"LogP": 2.8812000000000006,
"Molecular Weight": 282.33400000000006,
"QED": 0.9242535424101048
} | C15H20F2N2O | ['[5*]N1CC(C)CC(C)C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1F', ['5', '16']]] |
O=C(CSc1nnnn1-c1ccc(O)cc1)c1ccc(F)cc1F | {
"ESOL (logS)": -6.8229638,
"LogP": 2.6211,
"Molecular Weight": 348.33400000000006,
"QED": 0.5638621044655308
} | C15H10F2N4O2S | ['[4*]CC([6*])=O', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccc(O)cc1', '[16*]c1ccc(F)cc1F'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(O)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
COc1ccc2c(Nc3cccc([N+](=O)[O-])c3)ccnc2c1 | {
"ESOL (logS)": -6.688823600000002,
"LogP": 3.8952000000000027,
"Molecular Weight": 295.29800000000006,
"QED": 0.5832237178207651
} | C16H13N3O3 | ['[3*]OC', '[16*]c1ccc2c([16*])ccnc2c1', '[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[3*]OC', '[16*]c1ccc2c([16*])ccnc2c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])ccnc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', ['5', '16']]] |
CCn1nc(C)c(-c2ccnc(NCCNc3cccnc3)n2)c1C | {
"ESOL (logS)": -8.3424514,
"LogP": 2.8958400000000006,
"Molecular Weight": 337.43100000000004,
"QED": 0.6453599948879248
} | C18H23N7 | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[14*]c1ccnc([14*])n1', '[9*]n1nc(C)c([16*])c1C', ['14', '16']]] |
Cc1ccc(NC(=O)COc2ccc(C#N)cc2)cc1 | {
"ESOL (logS)": -6.004106000000002,
"LogP": 2.8842000000000017,
"Molecular Weight": 266.3,
"QED": 0.9251023459988674
} | C16H14N2O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[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(C#N)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
C=C(C)CN(CC)S(=O)(=O)c1ccc(C#N)c(Cl)c1 | {
"ESOL (logS)": -6.957508400000001,
"LogP": 2.7983800000000016,
"Molecular Weight": 298.79499999999996,
"QED": 0.7853444433406513
} | C13H15ClN2O2S | ['[4*]CC(=C)C', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc(C#N)c(Cl)c1'] | [['[4*]CC(=C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C#N)c(Cl)c1', ['5', '12']]] |
CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C)c(F)c3)nc1=O)CCC2 | {
"ESOL (logS)": -11.841469000000004,
"LogP": 3.6422200000000027,
"Molecular Weight": 446.59200000000027,
"QED": 0.44583786853824836
} | C23H31FN4O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[8*]', '[9*]n1c2c(c([14*])nc1=O)CCC2', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1c2c(c([14*])nc1=O)... |
COc1ccc2c(c1Br)CCC=C2c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -8.851467600000003,
"LogP": 4.861400000000005,
"Molecular Weight": 405.2880000000002,
"QED": 0.7120989939357997
} | C20H21BrO4 | ['[3*]OC', '[16*]c1cc(C2=CCCc3c2ccc([16*])c3Br)cc([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc(C2=CCCc3c2ccc([16*])c3Br)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(C2=CCCc3c2ccc([16*])c3Br)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(C2=CCCc3c2ccc([16*])c3Br)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(C2=CCCc3c2ccc([16*])c3Br)cc([16*])c1[16*]', ['3', '16']]] |
Cc1nc(-c2ccccn2)ncc1Br | {
"ESOL (logS)": -3.5766114,
"LogP": 2.6095200000000007,
"Molecular Weight": 250.09899999999996,
"QED": 0.7803380245201512
} | C10H8BrN3 | ['[14*]c1ncc(Br)c(C)n1', '[14*]c1ccccn1'] | [['[14*]c1ncc(Br)c(C)n1', '[14*]c1ccccn1', ['14', '14']]] |
CCC1CCCCN1C(=O)CNC(=O)c1cc(C)cc(C)c1 | {
"ESOL (logS)": -6.256325800000001,
"LogP": 2.824340000000001,
"Molecular Weight": 302.41800000000006,
"QED": 0.9295084156414668
} | C18H26N2O2 | ['[8*]CC', '[5*]N1CCCCC1[13*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)cc(C)c1', ['6', '16']], ['[8*]CC', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
Cc1cc(Cc2cccc(C(F)(F)F)c2)cc(C2CCCNC2)n1 | {
"ESOL (logS)": -6.749157600000003,
"LogP": 4.466620000000003,
"Molecular Weight": 334.3850000000001,
"QED": 0.8958923136523479
} | C19H21F3N2 | ['[14*]c1cc([16*])cc(C)n1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[15*]C1CCCNC1'] | [['[8*]C[8*]', '[14*]c1cc([16*])cc(C)n1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1cc([16*])cc(C)n1', '[15*]C1CCCNC1', ['14', '15']]] |
CCCCNC(=O)N(Cc1ccco1)CC1CCCO1 | {
"ESOL (logS)": -8.2395706,
"LogP": 2.7703000000000015,
"Molecular Weight": 280.368,
"QED": 0.7813450781516467
} | C15H24N2O3 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CN(C)C(=O)c1cccc(-c2ccc(=O)n(C)n2)c1 | {
"ESOL (logS)": -3.3751495999999994,
"LogP": 1.1491,
"Molecular Weight": 257.29299999999995,
"QED": 0.8105915389316293
} | C14H15N3O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[14*]c1ccc(=O)n(C)n1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1ccc(=O)n(C)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
OCc1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1 | {
"ESOL (logS)": -9.842998600000003,
"LogP": 6.473000000000004,
"Molecular Weight": 401.45300000000003,
"QED": 0.39481625169026746
} | C22H18F3NOS | ['[8*]CO', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', '[8*]C([8*])CC(F)(F)F', '[14*]c1cccs1', '[16*]c1ccccc1'] | [['[8*]C([8*])CC(F)(F)F', '[14*]c1cccs1', ['8', '14']], ['[8*]CO', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', ['8', '16']], ['[8*]C([8*])CC(F)(F)F', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', ['8', '16']], ['[14*]c1[nH]c2cc([16*])ccc2c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
O=C(CCC(=O)c1ccc(F)c(F)c1)OCC1CCC1 | {
"ESOL (logS)": -7.892903200000001,
"LogP": 3.2710000000000017,
"Molecular Weight": 282.286,
"QED": 0.5938285899443209
} | C15H16F2O3 | ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCC1'] | [['[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
CC(NC(=O)C1CCCN1C(=O)Cc1cccs1)C1CCCCC1 | {
"ESOL (logS)": -7.557732400000003,
"LogP": 3.366600000000002,
"Molecular Weight": 348.51200000000017,
"QED": 0.8868253054439119
} | C19H28N2O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C([8*])C', '[15*]C1CCCCC1', ['8', '15']]] |
Cc1nnc(NC(=O)Cc2ccc3c(c2)OCO3)s1 | {
"ESOL (logS)": -4.423835599999999,
"LogP": 1.7564199999999999,
"Molecular Weight": 277.30499999999995,
"QED": 0.9249818835413127
} | C12H11N3O3S | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -8.292246200000001,
"LogP": 3.6904200000000023,
"Molecular Weight": 325.36800000000005,
"QED": 0.6908764204458632
} | C18H19N3O3 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[14*]c1ccco1', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1ccco1', ['14', '14']]] |
COc1cccc(C(=O)Nc2c(C(=O)NC(C)(C)C)oc3ccccc23)c1 | {
"ESOL (logS)": -7.335645400000002,
"LogP": 4.222000000000003,
"Molecular Weight": 366.4170000000001,
"QED": 0.7242909983175022
} | C21H22N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c... |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNc2ccnc3cc(Cl)ccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O | {
"ESOL (logS)": -14.034081200000005,
"LogP": 4.703600000000007,
"Molecular Weight": 809.4860000000001,
"QED": 0.16586742458199372
} | C42H69ClN4O9 | ['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H]([15*])[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1[15*]', '[5*]N(C)C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H]([15*])[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1[15*]',... |
COC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(OC)cc1 | {
"ESOL (logS)": -5.041574600000001,
"LogP": -0.2525999999999986,
"Molecular Weight": 342.37300000000005,
"QED": 0.7403663227250765
} | C14H18N2O6S | ['[3*]OC', '[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCNC(=O)C1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']]] |
CC(=O)NC(C)(C)c1noc(COc2ccc(F)cc2)n1 | {
"ESOL (logS)": -6.3225546,
"LogP": 2.1589,
"Molecular Weight": 293.29799999999994,
"QED": 0.9137073178606007
} | C14H16FN3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CCOC(=O)C1(NC(=O)c2ccnc3ccccc23)CCCC1 | {
"ESOL (logS)": -6.196202800000002,
"LogP": 2.8405000000000005,
"Molecular Weight": 312.3690000000002,
"QED": 0.8815124006971047
} | C18H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccnc2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccnc2ccccc12', ['6', '16']]] |
CC(=O)Nc1ccc(C)c(NC(=O)CSc2nc(N)cc(N)n2)c1 | {
"ESOL (logS)": -5.9941098,
"LogP": 1.6386199999999995,
"Molecular Weight": 346.41600000000005,
"QED": 0.4769891290925129
} | C15H18N6O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(N)cc(N)n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[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(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(N)cc(N)n1', ['11', '14']]] |
CCn1c(SCCc2cccs2)nnc1-c1ccncc1 | {
"ESOL (logS)": -8.21249,
"LogP": 3.756300000000002,
"Molecular Weight": 316.45500000000004,
"QED": 0.6495648504506042
} | C15H16N4S2 | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CC[8*]', '[14*]c1cccs1', '[16*]c1ccncc1'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1CCCC1 | {
"ESOL (logS)": -5.781439000000001,
"LogP": 3.0551000000000013,
"Molecular Weight": 321.73000000000013,
"QED": 0.8579061979949263
} | C13H15ClF3N3O | ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])c(Cl)c1[14*]', '[8*]C(F)(F)F', '[15*]C1CC1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])c(Cl)c1[14*]', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])c(Cl)c1[14*]', ['8', '14']], ['[9*]n1nc([14*])c(Cl)c1[14*]', '[15*]C1CC1', ['14', '15']]] |
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | {
"ESOL (logS)": -15.96550320000001,
"LogP": 1.1488000000000167,
"Molecular Weight": 1079.316,
"QED": 0.05488331028861088
} | C54H66N10O10S2 | ['[8*][C@@H](C)O', '[13*][C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]CCCCN', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccccc1'... | [['[6*]C(=O)O', '[13*][C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['6', '13']], ['[8*][C@@H](C)O', '[13*][C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O... |
CCc1ccc([C@H](C)CC(=O)Nc2ccc(C#N)cn2)cc1 | {
"ESOL (logS)": -7.393121400000002,
"LogP": 3.647980000000002,
"Molecular Weight": 293.37,
"QED": 0.9147126268970434
} | C18H19N3O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[C@H]([8*])C', '[5*]N[5*]', '[14*]c1ccc(C#N)cn1'] | [['[1*]C(=O)C[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[C@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)N(C(=O)Oc1cccc(C(=O)/C=C/c2ccc(O)cc2)c1)C(C)C | {
"ESOL (logS)": -9.318876000000003,
"LogP": 4.905900000000004,
"Molecular Weight": 367.4450000000001,
"QED": 0.5820392860034392
} | C22H25NO4 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[6*]C(=O)C=[7*]', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7... |
CSc1ccc(NC(=O)N(C)C(C)c2ccccn2)cc1 | {
"ESOL (logS)": -6.942665000000002,
"LogP": 4.028400000000002,
"Molecular Weight": 301.415,
"QED": 0.8672486306130051
} | C16H19N3OS | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](C)C#N | {
"ESOL (logS)": -5.2783436,
"LogP": 0.4711800000000011,
"Molecular Weight": 296.371,
"QED": 0.7708309612024771
} | C14H24N4O3 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1', '[5*]N[5*]', '[4*][C@@H](C)C#N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C)C#N', '[5*]N[5*]', ['4', '5']]] |
Cn1nc(CC(C)(C)C)cc1NC(=O)C1CC=CC1 | {
"ESOL (logS)": -5.251929800000001,
"LogP": 2.913400000000001,
"Molecular Weight": 261.369,
"QED": 0.8503767511455413
} | C15H23N3O | ['[14*]c1cc([14*])n(C)n1', '[8*]CC(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC=CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']], ['[8*]CC(C)(C)C', '[14*]c1cc([14*])n(C)n1', ['8', '14']]] |
O=C(/C=C/CN1CCCC1)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cn1 | {
"ESOL (logS)": -12.820795400000005,
"LogP": 5.730400000000005,
"Molecular Weight": 533.0070000000003,
"QED": 0.26585461255762266
} | C28H26ClFN6O2 | ['[1*]C(=O)C=[7*]', '[4*]CC=[7*]', '[5*]N1CCCC1', '[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2cn1', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CC=[7*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2cn1', ['5', '14']], ['[5*]N[5*]', '[1... |
O=S1(=O)c2ccccc2N(Cc2ccc(Cl)cc2)c2ccccc21 | {
"ESOL (logS)": -6.367680200000002,
"LogP": 4.824500000000003,
"Molecular Weight": 355.846,
"QED": 0.6606872291750481
} | C19H14ClNO2S | ['[5*]N1c2ccccc2S(=O)(=O)c2ccccc21', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N1c2ccccc2S(=O)(=O)c2ccccc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC1CCCN(C(=O)c2cc3c([nH]c2=O)CCCC3)C1 | {
"ESOL (logS)": -3.4223108,
"LogP": 2.1258,
"Molecular Weight": 274.36400000000003,
"QED": 0.8525927261569136
} | C16H22N2O2 | ['[5*]N1CCCC(C)C1', '[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCCC2'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCCC2', ['6', '16']]] |
Cc1ccccc1C(O)c1cc(Cl)c2c(c1)CC(=O)N2 | {
"ESOL (logS)": -4.871598799999999,
"LogP": 3.2247200000000005,
"Molecular Weight": 287.746,
"QED": 0.890832192608353
} | C16H14ClNO2 | ['[16*]c1ccccc1C', '[8*]C([8*])O', '[16*]c1cc(Cl)c2c(c1)CC(=O)N2'] | [['[8*]C([8*])O', '[16*]c1ccccc1C', ['8', '16']], ['[8*]C([8*])O', '[16*]c1cc(Cl)c2c(c1)CC(=O)N2', ['8', '16']]] |
O=C(c1cccc(OCC(F)F)n1)N1CCOc2cc(F)ccc21 | {
"ESOL (logS)": -6.462761000000001,
"LogP": 2.9038000000000013,
"Molecular Weight": 338.285,
"QED": 0.8601486633188155
} | C16H13F3N2O3 | ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[3*]O[3*]', '[4*]CC(F)F', '[5*]N1CCOc2cc(F)ccc21'] | [['[1*]C([6*])=O', '[5*]N1CCOc2cc(F)ccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']]] |
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