smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCn1ccc(C(=O)Nc2cc(OC)ccc2OC)n1 | {
"ESOL (logS)": -6.219584600000001,
"LogP": 2.1725000000000003,
"Molecular Weight": 275.308,
"QED": 0.9078820552285798
} | C14H17N3O3 | ['[8*]CC', '[9*]n1ccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]CC', '[9*]n1ccc([14*])n1', ['8', '9']]] |
CCOC(=O)C(C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O | {
"ESOL (logS)": -11.755984600000005,
"LogP": 4.568000000000004,
"Molecular Weight": 598.7330000000003,
"QED": 0.36788463991781983
} | C34H46O9 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(C)CC(=O)C[C@H]([8*])C', '[15*][C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([15*])[C@@]12C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)C(C)CC(=O)C[C@H]([8*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([15*])[C@@]12C', ['3', '15']], ['[1*]C(=O)C(C)CC(=O)C[C@H]([8*])C', '[15*][C@@H]1C(=O)C... |
N#Cc1ccc(C(=O)NCC(=O)NCCc2cccc(Cl)c2)cc1 | {
"ESOL (logS)": -7.518386999999999,
"LogP": 2.3003799999999996,
"Molecular Weight": 341.798,
"QED": 0.845413951277606
} | C18H16ClN3O2 | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
O=S(=O)(Nc1cc(F)ccc1F)c1cc(F)ccc1F | {
"ESOL (logS)": -5.6721564,
"LogP": 3.043800000000001,
"Molecular Weight": 305.25199999999995,
"QED": 0.8859970110036192
} | C12H7F4NO2S | ['[12*]S(=O)(=O)c1cc(F)ccc1F', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)ccc1F', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']]] |
COCC(=O)NC(C(=O)Oc1cccc(C)c1C)C(C)C | {
"ESOL (logS)": -7.026355799999999,
"LogP": 1.9960399999999991,
"Molecular Weight": 293.363,
"QED": 0.6433517484552911
} | C16H23NO4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[3*]O[3*]', '[16*]c1cccc(C)c1C'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1C', ['3', '16']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']]] |
CCCNC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1 | {
"ESOL (logS)": -9.334066200000002,
"LogP": 4.152300000000002,
"Molecular Weight": 348.40600000000006,
"QED": 0.6706017191273433
} | C20H20N4O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]'... |
O=C1NCC(CC2CCCCC2)C(O)=C1C(=O)Nc1ccc(-n2ccnc2)cc1 | {
"ESOL (logS)": -7.561504000000001,
"LogP": 3.3393000000000015,
"Molecular Weight": 394.475,
"QED": 0.6778632009725043
} | C22H26N4O3 | ['[1*]C(=O)C1=C(O)C([15*])CNC1=O', '[8*]C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[1*]C(=O)C1=C(O)C([15*])CNC1=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[1*]C(=O)C1=C(O)C([15*])CNC1=O', ['8', '15']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C1c2cccc3c(Nc4ccccc4Cl)c([N+](=O)[O-])cc(c23)C(=O)N1CCO | {
"ESOL (logS)": -7.917145200000004,
"LogP": 3.733300000000003,
"Molecular Weight": 411.8010000000002,
"QED": 0.375477175702978
} | C20H14ClN3O5 | ['[10*]N1C(=O)c2cccc3c([16*])c([N+](=O)[O-])cc(c23)C1=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[8*]CCO'] | [['[5*]N[5*]', '[10*]N1C(=O)c2cccc3c([16*])c([N+](=O)[O-])cc(c23)C1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[8*]CCO', '[10*]N1C(=O)c2cccc3c([16*])c([N+](=O)[O-])cc(c23)C1=O', ['8', '10']]] |
Cc1cc(C)n2nc(SCCCC(=O)c3cccs3)nc2n1 | {
"ESOL (logS)": -8.120654000000002,
"LogP": 3.5578400000000023,
"Molecular Weight": 332.454,
"QED": 0.3923064442924
} | C15H16N4OS2 | ['[14*]c1nc2nc(C)cc(C)n2n1', '[11*]S[11*]', '[4*]CCCC([6*])=O', '[14*]c1cccs1'] | [['[4*]CCCC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CCCC([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[11*]S[11*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['11', '14']]] |
Cc1noc(C)c1CNS(=O)(=O)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.634600600000001,
"LogP": 2.04814,
"Molecular Weight": 302.302,
"QED": 0.9379038577198069
} | C12H12F2N2O3S | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(F)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(F)c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)ccc3c2)[C@H]1C(=O)O | {
"ESOL (logS)": -5.29377,
"LogP": 1.3962000000000006,
"Molecular Weight": 454.2200000000001,
"QED": 0.6059428966299013
} | C17H15IN2O5 | ['[6*]C(=O)O', '[5*]N1CCN[C@H]([13*])[C@@H]1[13*]', '[1*]C([6*])=O', '[16*]c1ccc2cc(I)ccc2c1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N1CCN[C@H]([13*])[C@@H]1[13*]', ['1', '5']], ['[6*]C(=O)O', '[5*]N1CCN[C@H]([13*])[C@@H]1[13*]', ['6', '13']], ['[6*]C(=O)O', '[5*]N1CCN[C@H]([13*])[C@@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc2cc(I)ccc2c1', ['6', '16']]] |
O=C(C1CCOCC1)N1CC(Oc2ccccn2)C2OCCCC21 | {
"ESOL (logS)": -4.827482000000001,
"LogP": 1.6453999999999998,
"Molecular Weight": 332.4000000000002,
"QED": 0.842127636857131
} | C18H24N2O4 | ['[1*]C([6*])=O', '[15*]C1CCOCC1', '[5*]N1CC([15*])C2OCCCC21', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C2OCCCC21', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CC([15*])C2OCCCC21', ['3', '15']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']]] |
CCOC(=O)CNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2 | {
"ESOL (logS)": -11.549048600000004,
"LogP": 4.272600000000003,
"Molecular Weight": 486.6630000000003,
"QED": 0.34713205313118245
} | C24H30N4O3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[5*]N1CCc2c(sc([14*])c2[16*])C1', '[14*]c1nc2ccccc2s1', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2c(sc([14*])c2... |
CC(C)COCCNC(=O)N1CCCN(CC(F)(F)F)CC1 | {
"ESOL (logS)": -7.254643,
"LogP": 1.9386,
"Molecular Weight": 325.375,
"QED": 0.7592584628918443
} | C14H26F3N3O2 | ['[4*]CC(C)C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N1CCCN([5*])CC1', ['4', '5']]] |
COc1cc2c(cc1OC)CN(C(=O)c1cnn(C)c1)CC2 | {
"ESOL (logS)": -4.628899199999999,
"LogP": 1.6358,
"Molecular Weight": 301.34600000000006,
"QED": 0.8645297860481305
} | C16H19N3O3 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[1*]C([6*])=O', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']]] |
COC1CCCC1OC(=O)c1cc(-c2ccccc2)[nH]n1 | {
"ESOL (logS)": -6.0098822,
"LogP": 2.801,
"Molecular Weight": 286.331,
"QED": 0.8777635206225427
} | C16H18N2O3 | ['[3*]OC', '[15*]C1CCCC1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*]C1CCCC1[15*]', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCCC1[15*]', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1 | {
"ESOL (logS)": -6.632651600000002,
"LogP": 2.975220000000001,
"Molecular Weight": 390.3650000000001,
"QED": 0.8400144616228804
} | C19H17F3N4O2 | ['[14*]c1ccc(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[13*]C1([13*])N=C(N)O[C@@H]2C[C@@H]21', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(C)cn1', ['6', '14']], ['[8*]C(F)F', '[13*]C1([13*])N=C(N)O[C@@H]2C[C@@H]21', ['8', '13']], ['[13*]C1([13*])N=C(N)O[C@@H]2C[C@@H]21', '[16*]c1ccc(F)c([16*])c1', ['13', '16']]] |
CCCNC(=O)c1nnc2c(Br)cccc2c1N | {
"ESOL (logS)": -4.9128444,
"LogP": 2.1142999999999996,
"Molecular Weight": 309.1670000000001,
"QED": 0.9097234012249588
} | C12H13BrN4O | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nnc2c(Br)cccc2c1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nnc2c(Br)cccc2c1N', ['6', '14']]] |
COCc1cc(=O)n(CC(=O)Nc2cccc(Cl)c2)c(N)n1 | {
"ESOL (logS)": -5.8093824000000005,
"LogP": 1.2639999999999993,
"Molecular Weight": 322.75200000000007,
"QED": 0.8631108045624412
} | C14H15ClN4O3 | ['[3*]OC', '[4*]C[8*]', '[9*]n1c(N)nc([14*])cc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(N)nc([14*])cc1=O', ['8', '9']], ['[4*]C[8*]', '[9*]n1c(N)nc([14*])cc1=O', ['8', '14']]] |
C=CCN(CC=C)S(=O)(=O)c1cnn(C(C)C)c1 | {
"ESOL (logS)": -7.576915,
"LogP": 1.8267000000000002,
"Molecular Weight": 269.37,
"QED": 0.7095468882854413
} | C12H19N3O2S | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC=C', '[9*]n1cc(S([12*])(=O)=O)cn1', '[8*]C(C)C'] | [['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1cc(S([12*])(=O)=O)cn1', ['5', '12']], ['[8*]C(C)C', '[9*]n1cc(S([12*])(=O)=O)cn1', ['8', '9']]] |
O=C(Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1)c1ccc(F)cc1 | {
"ESOL (logS)": -6.203141400000001,
"LogP": 2.5593000000000004,
"Molecular Weight": 363.3520000000001,
"QED": 0.5827761575163439
} | C19H14FN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cc2c(=O)[nH]cnc2n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc2c(=O)[nH]cnc2n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(C)cc(N2C(N)=NC(N)=NC2c2ccccc2F)c1.Cl | {
"ESOL (logS)": -4.9124152,
"LogP": 3.012540000000001,
"Molecular Weight": 347.825,
"QED": 0.8758767456179003
} | C17H19ClFN5 | ['[16*]c1cc(C)cc(C)c1', '[5*]N1C(N)=NC(N)=NC1[13*]', '[16*]c1ccccc1F', 'Cl'] | [['[5*]N1C(N)=NC(N)=NC1[13*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[5*]N1C(N)=NC(N)=NC1[13*]', '[16*]c1ccccc1F', ['13', '16']]] |
COc1ccc(-c2ccccc2NC(=O)C2CCCN(Cc3ccc(C)o3)C2)cc1 | {
"ESOL (logS)": -9.679983600000003,
"LogP": 5.114320000000005,
"Molecular Weight": 404.51000000000016,
"QED": 0.6199454100421633
} | C25H28N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[16*]c1ccc([16*])cc1',... |
N#CC(NC(=O)c1cccc(Cl)c1)c1cccs1 | {
"ESOL (logS)": -5.6514310000000005,
"LogP": 3.396180000000001,
"Molecular Weight": 276.748,
"QED": 0.9340552531497064
} | C13H9ClN2OS | ['[4*]C([8*])C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[4*]C([8*])C#N', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c(C)n2-c1ccc(C)cc1 | {
"ESOL (logS)": -10.205350400000004,
"LogP": 4.211740000000003,
"Molecular Weight": 493.5410000000002,
"QED": 0.3041089887612777
} | C25H23N3O6S | ['[3*]OC', '[9*]n1c(C)c([16*])c2cc([16*])ccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1c(C)c([16*])c2cc([16*])ccc21', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1', ['5', '12']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c([16*])c2cc([16*])ccc21', ['8', '16']], ['[9*]n1c(C)c([16*])c2cc([16*])ccc21', '[16*]c1ccc(C)cc1', ['9', '16']]] |
COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1cccc(S(C)(=O)=O)c1 | {
"ESOL (logS)": -9.312491600000001,
"LogP": 4.225600000000003,
"Molecular Weight": 467.4780000000002,
"QED": 0.4522205833411851
} | C23H18FN3O5S | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[3*]O[3*]', '[14*]c1nc2ccccc2nc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(S(C)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc2ccccc2nc1[14*]', ['3', '14']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(S(C)(=O)=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2nc1[14*]', ['6', '14']]] |
CON(C)C(=O)CCC1CCCN1C(=O)OC(C)(C)C | {
"ESOL (logS)": -5.6886234,
"LogP": 2.1859,
"Molecular Weight": 286.37199999999996,
"QED": 0.7432807576525098
} | C14H26N2O4 | ['[8*]CCC(=O)N(C)OC', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[8*]CCC(=O)N(C)OC', '[5*]N1CCCC1[13*]', ['8', '13']]] |
CCOCCC(=O)Nc1ccc2oc(=O)n(C)c2c1 | {
"ESOL (logS)": -5.7254002,
"LogP": 1.4966,
"Molecular Weight": 264.281,
"QED": 0.8303890890436114
} | C13H16N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc2oc(=O)n(C)c2c1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2oc(=O)n(C)c2c1', ['5', '16']]] |
COc1c(C)c(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)c(OC)c2ccccc12 | {
"ESOL (logS)": -6.303899800000001,
"LogP": 1.3231199999999994,
"Molecular Weight": 428.44100000000014,
"QED": 0.5601073540816138
} | C22H24N2O7 | ['[3*]OC', '[16*]c1c(C)c([16*])c2ccccc2c1[16*]', '[9*]n1cc([16*])c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[8*]CO', '[3*]OC'] | [['[3*]OC', '[16*]c1c(C)c([16*])c2ccccc2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1c(C)c([16*])c2ccccc2c1[16*]', ['3', '16']], ['[8*]CO', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cc([16*])c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['9', '13']], ['[16*]c1c(C)c([16*])c2ccccc2c1[16*]', '[9*... |
Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCOc2cccc(OCCCC(=O)O)c2)n1 | {
"ESOL (logS)": -13.882154400000003,
"LogP": 4.606700000000004,
"Molecular Weight": 470.9570000000003,
"QED": 0.3266249173140947
} | C24H27ClN4O4 | ['[14*]c1nc(N)nc(N)c1[16*]', '[16*]c1cccc(Cl)c1', '[4*]CCCC[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CCCC(=O)O'] | [['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCCC[8*]', '[14*]c1nc(N)nc(N)c1[16*]', ['8', '14']], ['[14*]c1nc(N)nc(N)c1[16*]', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
CCc1noc(C(C)Sc2nnc(NCC(C)C)s2)n1 | {
"ESOL (logS)": -8.5143634,
"LogP": 3.404700000000002,
"Molecular Weight": 313.452,
"QED": 0.7848168738519862
} | C12H19N5OS2 | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C([8*])C', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[4*]CC(C)C'] | [['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CCCCCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 | {
"ESOL (logS)": -8.2712736,
"LogP": 3.200000000000002,
"Molecular Weight": 350.5280000000001,
"QED": 0.7399053295094985
} | C19H30N2O2S | ['[12*]S(=O)(=O)CCCCC', '[5*]N([5*])C', '[15*][C@@H]1CCN2CCc3ccccc3[C@@H]2C1'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)CCCCC', ['5', '12']], ['[5*]N([5*])C', '[15*][C@@H]1CCN2CCc3ccccc3[C@@H]2C1', ['5', '15']]] |
O=C(NCCc1nc2ccccc2s1)C1(c2ccccc2)CC1 | {
"ESOL (logS)": -7.597768600000002,
"LogP": 3.6868000000000025,
"Molecular Weight": 322.4330000000001,
"QED": 0.7782750360470763
} | C19H18N2OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2ccccc2s1', '[15*]C1([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
COC(=O)C(C)N1C(=O)C(C)Oc2ccc(C(C)=O)cc21 | {
"ESOL (logS)": -4.521776599999999,
"LogP": 1.5645999999999995,
"Molecular Weight": 291.30300000000005,
"QED": 0.6240036509825394
} | C15H17NO5 | ['[3*]OC', '[1*]C(=O)C(C)N1C(=O)C(C)Oc2ccc([16*])cc21', '[6*]C(C)=O'] | [['[1*]C(=O)C(C)N1C(=O)C(C)Oc2ccc([16*])cc21', '[3*]OC', ['1', '3']], ['[6*]C(C)=O', '[1*]C(=O)C(C)N1C(=O)C(C)Oc2ccc([16*])cc21', ['6', '16']]] |
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCN(C)CCc2c[nH]c3ccccc23)CC1 | {
"ESOL (logS)": -17.791359200000006,
"LogP": 6.121400000000007,
"Molecular Weight": 568.2060000000004,
"QED": 0.1520405797941041
} | C32H46ClN5O2 | ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]CCCCCCCC[4*]', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[4*]CCCCCCCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCCCCCCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '... |
COc1ccc(C2=C(C)C(NCCC(C)C)=NS2(=O)=O)cc1 | {
"ESOL (logS)": -6.975460000000002,
"LogP": 2.8038000000000016,
"Molecular Weight": 322.43,
"QED": 0.904925808124308
} | C16H22N2O3S | ['[3*]OC', '[5*]NC1=NS(=O)(=O)C(c2ccc([16*])cc2)=C1C', '[4*]CCC(C)C'] | [['[3*]OC', '[5*]NC1=NS(=O)(=O)C(c2ccc([16*])cc2)=C1C', ['3', '16']], ['[4*]CCC(C)C', '[5*]NC1=NS(=O)(=O)C(c2ccc([16*])cc2)=C1C', ['4', '5']]] |
N#CC1(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)CCCC1 | {
"ESOL (logS)": -5.576296000000001,
"LogP": 1.8628799999999999,
"Molecular Weight": 322.3680000000002,
"QED": 0.9304364094824248
} | C18H18N4O2 | ['[15*]C1(C#N)CCCC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1', ['14', '16']]] |
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(C(=O)O)cc21 | {
"ESOL (logS)": -7.120662200000002,
"LogP": 3.215600000000001,
"Molecular Weight": 465.9410000000001,
"QED": 0.4790039698443738
} | C24H24ClN5O3 | ['[9*]n1c([14*])nc2c3ccc([16*])cc3n(C)c(=O)c21', '[5*]N1CCC[C@@H](N)C1', '[8*]C[8*]', '[16*]c1ccccc1Cl', '[6*]C(=O)O'] | [['[5*]N1CCC[C@@H](N)C1', '[9*]n1c([14*])nc2c3ccc([16*])cc3n(C)c(=O)c21', ['5', '14']], ['[6*]C(=O)O', '[9*]n1c([14*])nc2c3ccc([16*])cc3n(C)c(=O)c21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c3ccc([16*])cc3n(C)c(=O)c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1nc(C(=O)NCC(=O)O)c(O)c2sc3ccccc3c12 | {
"ESOL (logS)": -4.928385199999999,
"LogP": 2.27792,
"Molecular Weight": 316.338,
"QED": 0.6881660412946217
} | C15H12N2O4S | ['[14*]c1nc(C)c2c(sc3ccccc32)c1O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c2c(sc3ccccc32)c1O', ['6', '14']]] |
COc1ccc(OC)c(C(C)NC(=O)c2ccnn2C)c1 | {
"ESOL (logS)": -6.152706,
"LogP": 1.9283,
"Molecular Weight": 289.33500000000004,
"QED": 0.913103804671523
} | C15H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccnn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccnn1C', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COCCN(CCC(=O)N1CCNCC1)C(=O)c1cccc(F)c1 | {
"ESOL (logS)": -7.245654999999999,
"LogP": 0.7362,
"Molecular Weight": 337.395,
"QED": 0.7970540059126283
} | C17H24FN3O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCNCC1', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCNCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
CCCS(=O)(=O)N(CC)Cc1cnc2ccccn12 | {
"ESOL (logS)": -6.955042199999999,
"LogP": 1.8960000000000001,
"Molecular Weight": 281.381,
"QED": 0.812289516592618
} | C13H19N3O2S | ['[12*]S(=O)(=O)CCC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[14*]c1cnc2ccccn12'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[4*]C[8*]', '[14*]c1cnc2ccccn12', ['8', '14']]] |
CCCCCCC1(O)CCN(C(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -11.252689800000006,
"LogP": 5.573300000000006,
"Molecular Weight": 351.5340000000001,
"QED": 0.6281972828917246
} | C24H33NO | ['[8*]CCCCCC', '[5*]N1CCC([15*])(O)CC1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]C([8*])[8*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[8*]CCCCCC', '[5*]N1CCC([15*])(O)CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 | {
"ESOL (logS)": -9.304615400000003,
"LogP": 4.176200000000002,
"Molecular Weight": 449.9370000000001,
"QED": 0.5691880707345611
} | C20H16ClNO5S2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(Cc1ccco1)Nc1ccc2nnc(C(F)(F)F)n2n1 | {
"ESOL (logS)": -6.0187514,
"LogP": 2.7792000000000003,
"Molecular Weight": 311.267,
"QED": 0.8021896243646145
} | C13H12F3N5O | ['[4*]C(C)C[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[14*]c1ccc2nnc([14*])n2n1', '[8*]C(F)(F)F'] | [['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2nnc([14*])n2n1', ['5', '14']], ['[4*]C(C)C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc2nnc([14*])n2n1', ['8', '14']]] |
CC(=O)c1cccc(NS(=O)(=O)c2cccc(C(N)=O)c2)c1 | {
"ESOL (logS)": -6.2448018,
"LogP": 1.7889,
"Molecular Weight": 318.35400000000004,
"QED": 0.8195001438813582
} | C15H14N2O4S | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[6*]C(N)=O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
Cc1nnc(COc2cc3c(cc2CO)OCO3)o1 | {
"ESOL (logS)": -4.652422,
"LogP": 1.1780199999999994,
"Molecular Weight": 264.23699999999997,
"QED": 0.8865743627415452
} | C12H12N2O5 | ['[14*]c1nnc(C)o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc2c(cc1[16*])OCO2', '[8*]CO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])OCO2', ['3', '16']], ['[4*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']], ['[8*]CO', '[16*]c1cc2c(cc1[16*])OCO2', ['8', '16']]] |
C=CCCC(=O)NC(c1ccc(OC)cc1)c1nccn1C | {
"ESOL (logS)": -8.1844338,
"LogP": 2.6005000000000003,
"Molecular Weight": 299.374,
"QED": 0.7995566515486597
} | C17H21N3O2 | ['[1*]C(=O)CCC=C', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[14*]c1nccn1C'] | [['[1*]C(=O)CCC=C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCc1n[nH]c(C2CN(C(=O)c3csnn3)CCO2)n1 | {
"ESOL (logS)": -3.629257,
"LogP": 0.4322999999999999,
"Molecular Weight": 294.34000000000003,
"QED": 0.8815352184987875
} | C11H14N6O2S | ['[8*]CC', '[14*]c1n[nH]c([14*])n1', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[14*]c1csnn1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1csnn1', ['6', '14']], ['[8*]CC', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1n[nH]c([14*])n1', ['13', '14']]] |
N#Cc1ccc2[nH]cc(C3CCCCC(=O)C3)c2c1 | {
"ESOL (logS)": -4.2498848,
"LogP": 3.656380000000002,
"Molecular Weight": 252.31699999999992,
"QED": 0.7873350425632678
} | C16H16N2O | ['[16*]c1c[nH]c2ccc(C#N)cc12', '[15*]C1CCCCC(=O)C1'] | [['[15*]C1CCCCC(=O)C1', '[16*]c1c[nH]c2ccc(C#N)cc12', ['15', '16']]] |
CN(C)C(=O)c1cccc(CN2CCc3cc4nc(N)sc4cc3CC2)c1 | {
"ESOL (logS)": -6.027298400000001,
"LogP": 3.1811000000000016,
"Molecular Weight": 380.5170000000001,
"QED": 0.7580322114868654
} | C21H24N4OS | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCc2cc3nc(N)sc3cc2CC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCc2cc3nc(N)sc3cc2CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1nnc2n1NC(=O)C(CC(=O)Nc1ccccc1)S2 | {
"ESOL (logS)": -4.143374999999999,
"LogP": 1.1597199999999992,
"Molecular Weight": 303.34700000000004,
"QED": 0.8879546355805906
} | C13H13N5O2S | ['[13*]C1Sc2nnc(C)n2NC1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[13*]C1Sc2nnc(C)n2NC1=O', ['8', '13']]] |
COC(=O)c1cc(NC(C)c2ccco2)ccc1Cl | {
"ESOL (logS)": -6.656683600000002,
"LogP": 3.892700000000003,
"Molecular Weight": 279.723,
"QED": 0.86274072962824
} | C14H14ClNO3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', '14']]] |
CCN(CC)S(=O)(=O)c1cccc(C(=O)N(C)C)c1 | {
"ESOL (logS)": -5.9990692,
"LogP": 1.4189,
"Molecular Weight": 284.38100000000003,
"QED": 0.8213787288421124
} | C13H20N2O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CC(CN1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1F | {
"ESOL (logS)": -10.883744800000002,
"LogP": 4.189600000000003,
"Molecular Weight": 464.5640000000002,
"QED": 0.4249562901059702
} | C26H30F2N6 | ['[4*]CC([8*])C', '[5*]N1CCN([5*])CC1', '[4*]CC(F)C[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', '[9*]n1cnnc1', '[16*]c1ccccc1F'] | [['[4*]CC([8*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(F)C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([8*])C', '[16*]c1ccccc1F', ['8', '16']], ['[4*]CC(F)C[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']], ['[9*]n1cnnc1', '[16*]c1ccc2[nH]cc([16*])c2c1', ['9', '16']]] |
Cc1cc(NC(=O)NC(C)(C)c2nc(C)c(C)s2)no1 | {
"ESOL (logS)": -5.384446800000001,
"LogP": 3.1131600000000015,
"Molecular Weight": 294.38,
"QED": 0.9111362467381331
} | C13H18N4O2S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])(C)C', '[14*]c1nc(C)c(C)s1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[4*]C([8*])(C)C', '[14*]c1nc(C)c(C)s1', ['8', '14']]] |
COc1ccc2c(c1)OCC(CNS(C)(=O)=O)C2 | {
"ESOL (logS)": -4.6534606,
"LogP": 0.7954999999999997,
"Molecular Weight": 271.338,
"QED": 0.8793084064985838
} | C12H17NO4S | ['[3*]OC', '[15*]C1COc2cc([16*])ccc2C1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[3*]OC', '[15*]C1COc2cc([16*])ccc2C1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[15*]C1COc2cc([16*])ccc2C1', ['8', '15']]] |
CN(C(=O)Nc1ccc(C(=O)NC2CC2)cc1)C1CCCCC1 | {
"ESOL (logS)": -6.617961400000002,
"LogP": 3.375200000000002,
"Molecular Weight": 315.4170000000002,
"QED": 0.8945652858342632
} | C18H25N3O2 | ['[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ... |
N[C@@H](C/C(=C\c1ccc(Cl)cc1)C(=O)O)C(=O)O | {
"ESOL (logS)": -5.8303408,
"LogP": 1.61,
"Molecular Weight": 269.68399999999997,
"QED": 0.705176017596377
} | C12H12ClNO4 | ['[7*]=C(C[C@H](N)C(=O)O)C(=O)O', '[7*]=Cc1ccc(Cl)cc1'] | [['[7*]=C(C[C@H](N)C(=O)O)C(=O)O', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']]] |
NS(=O)(=O)c1ccc(Nc2nc(N3CCCCC3)cs2)cc1 | {
"ESOL (logS)": -5.9608116,
"LogP": 2.524400000000001,
"Molecular Weight": 338.45799999999997,
"QED": 0.8941240039211145
} | C14H18N4O2S2 | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[5*]N1CCCCC1'] | [['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N1CCCCC1', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']]] |
Cc1nc(CNC(=O)Nc2cccc(F)c2C)c(C)s1 | {
"ESOL (logS)": -5.7722462000000005,
"LogP": 3.529160000000002,
"Molecular Weight": 293.367,
"QED": 0.9092816400647803
} | C14H16FN3OS | ['[14*]c1nc(C)sc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']]] |
COc1ccc(Cn2ncc3[nH]c(-c4cc(NC(=O)Nc5cc(Cl)cc(C(F)(F)F)c5)ccc4C)nc32)cc1 | {
"ESOL (logS)": -11.670741600000003,
"LogP": 7.1079200000000045,
"Molecular Weight": 554.9600000000002,
"QED": 0.2083152569152971
} | C27H22ClF3N6O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ncc2[nH]c([14*])nc21', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc(Cl)c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc(Cl)c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1ncc2[nH]c([14*])nc21', ['8', '9']], ['[8*]C[8*]', ... |
Cc1nc(CNC(=O)NCCc2nc3c(s2)CCCC3)oc1C | {
"ESOL (logS)": -6.8328022000000015,
"LogP": 2.6686400000000017,
"Molecular Weight": 334.44500000000016,
"QED": 0.8808016676697898
} | C16H22N4O2S | ['[14*]c1nc(C)c(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2c(s1)CCCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)c(C)o1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1nc2c(s1)CCCC2', ['8', '14']]] |
Cn1ccnc1CSc1nnc(SCc2ccccc2)n1N | {
"ESOL (logS)": -7.2025396,
"LogP": 2.3099999999999996,
"Molecular Weight": 332.458,
"QED": 0.5514043458588284
} | C14H16N6S2 | ['[14*]c1nccn1C', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
CC(C)C(=O)NCCNC(=O)c1ccc(Cl)cc1O | {
"ESOL (logS)": -5.8843946,
"LogP": 1.5475999999999994,
"Molecular Weight": 284.743,
"QED": 0.717939946651719
} | C13H17ClN2O3 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1O'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1O', ['6', '16']]] |
COc1cc(C)c2nc(NCCN3CCOCC3)sc2c1 | {
"ESOL (logS)": -6.4691724,
"LogP": 2.3574200000000003,
"Molecular Weight": 307.4189999999999,
"QED": 0.918627080122126
} | C15H21N3O2S | ['[3*]OC', '[14*]c1nc2c(C)cc([16*])cc2s1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[14*]c1nc2c(C)cc([16*])cc2s1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(C)cc([16*])cc2s1', ['5', '14']]] |
Cc1noc(C23CCOC2CCN(C(=O)c2occc2C)C3)n1 | {
"ESOL (logS)": -4.058450200000001,
"LogP": 1.85224,
"Molecular Weight": 317.3450000000001,
"QED": 0.8405722681163164
} | C16H19N3O4 | ['[14*]c1nc(C)no1', '[5*]N1CCC2OCCC2([15*])C1', '[1*]C([6*])=O', '[14*]c1occc1C'] | [['[1*]C([6*])=O', '[5*]N1CCC2OCCC2([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1occc1C', ['6', '14']], ['[14*]c1nc(C)no1', '[5*]N1CCC2OCCC2([15*])C1', ['14', '15']]] |
O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)NC1CC1 | {
"ESOL (logS)": -6.9947512,
"LogP": 1.6169999999999998,
"Molecular Weight": 337.42600000000004,
"QED": 0.8685167535687265
} | C14H15N3O3S2 | ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[14*]c1nccs1', '[12*]S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[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(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CC1COc2ccccc2N1C(=O)C1Cc2ccccc2C(=O)O1 | {
"ESOL (logS)": -3.9475436000000013,
"LogP": 2.5822000000000003,
"Molecular Weight": 323.34800000000007,
"QED": 0.7570538544639733
} | C19H17NO4 | ['[5*]N1c2ccccc2OCC1C', '[1*]C([6*])=O', '[13*]C1Cc2ccccc2C(=O)O1'] | [['[1*]C([6*])=O', '[5*]N1c2ccccc2OCC1C', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2C(=O)O1', ['6', '13']]] |
CN(c1ncc2ccccc2n1)C1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1 | {
"ESOL (logS)": -7.732786000000003,
"LogP": 4.316200000000003,
"Molecular Weight": 420.9000000000001,
"QED": 0.532115678088669
} | C23H21ClN4O2 | ['[5*]N([5*])C', '[14*]c1ncc2ccccc2n1', '[15*]C1CCc2c([16*])c3ccc(Cl)cc3n2C1', '[8*]CC(=O)O'] | [['[5*]N([5*])C', '[14*]c1ncc2ccccc2n1', ['5', '14']], ['[5*]N([5*])C', '[15*]C1CCc2c([16*])c3ccc(Cl)cc3n2C1', ['5', '15']], ['[8*]CC(=O)O', '[15*]C1CCc2c([16*])c3ccc(Cl)cc3n2C1', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(=O)NCCN(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@H](C)CC | {
"ESOL (logS)": -32.64937879999998,
"LogP": -1.2074000000000191,
"Molecular Weight": 1349.683999999999,
"QED": 0.027882823438714656
} | C67H108N14O15 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@H](N)C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)CC[C@@H]([4*])C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@... | [['[1*]C(=O)[C@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[C@@H]([4*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[C@@H]([4*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[... |
COc1ccc(N2CCN(Cc3oc(CO)cc(=O)c3O)CC2)cc1 | {
"ESOL (logS)": -5.8297296,
"LogP": 1.1684999999999999,
"Molecular Weight": 346.3830000000001,
"QED": 0.8402556338436582
} | C18H22N2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cc(=O)c(O)c([14*])o1', '[8*]CO'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)c(O)c([14*])o1', ['8', '14']], ['[8*]CO', '[14*]c1cc(=O)c(O)c([14*])o1', ['8', '14']]] |
C[C@@H]1C[C@@H](C)CN(C(=O)CN(C)c2cccc3ccccc23)C1 | {
"ESOL (logS)": -6.234449200000002,
"LogP": 3.7805000000000026,
"Molecular Weight": 310.4410000000001,
"QED": 0.8611208413119694
} | C20H26N2O | ['[5*]N1C[C@H](C)C[C@@H](C)C1', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N1C[C@H](C)C[C@@H](C)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cccc2ccccc12', ['5', '16']]] |
O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2ccccc2)c2cc(N3CCOCC3)c(F)cc12 | {
"ESOL (logS)": -8.541708000000003,
"LogP": 3.8583000000000034,
"Molecular Weight": 478.5450000000003,
"QED": 0.43585031835948207
} | C26H23FN2O4S | ['[9*]n1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c([16*])cc21', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[9*]n1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[8*]C[8*]', '[9*]n1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c([16*])cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1ncc(NC(=O)CCCc2cc(F)ccc2F)cn1 | {
"ESOL (logS)": -7.974551600000002,
"LogP": 3.2786000000000017,
"Molecular Weight": 305.328,
"QED": 0.8907969703110621
} | C16H17F2N3O | ['[8*]CC', '[14*]c1ncc([16*])cn1', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '14']], ['[1*]C(=O)CCC[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
CC1(C)OCC2(CO1)CN(C(=O)c1cc(-c3ccccc3)on1)C2 | {
"ESOL (logS)": -4.642902600000001,
"LogP": 2.566700000000001,
"Molecular Weight": 328.36800000000005,
"QED": 0.8475814237636198
} | C18H20N2O4 | ['[5*]N1CC2(COC(C)(C)OC2)C1', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC2(COC(C)(C)OC2)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)[C@@H](CO)[NH2+][C@H](C)c1cc(O)ccc1O | {
"ESOL (logS)": -5.0336356,
"LogP": 0.7390999999999996,
"Molecular Weight": 240.323,
"QED": 0.5732752550033566
} | C13H22NO3+ | ['[4*][C@H](CO)C(C)C', '[5*][NH2+][5*]', '[4*][C@@H]([8*])C', '[16*]c1cc(O)ccc1O'] | [['[4*][C@H](CO)C(C)C', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1cc(O)ccc1O', ['8', '16']]] |
O=C(OCC1CC1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 | {
"ESOL (logS)": -7.0099778000000015,
"LogP": 2.567100000000001,
"Molecular Weight": 341.40400000000017,
"QED": 0.7723378795025546
} | C16H20FNO4S | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[12*]S(=O)(=O)c1cc([16*])ccc1F', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCNCC2)NC1=O | {
"ESOL (logS)": -5.818216200000003,
"LogP": 1.7079000000000022,
"Molecular Weight": 549.7160000000003,
"QED": 0.39771325640152855
} | C31H43N5O4 | ['[8*]C(C)C', '[13*][C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H]([13*])NC(=O)C2(CCNCC2)NC1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C(C)C', '[13*][C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H]([13*])NC(=O)C2(CCNCC2)NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H]([13*])NC(=O)C2(CCNCC2)NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CS[C@H]1CCC[C@@H]1N(C)C(=O)c1ccc(Br)cc1O | {
"ESOL (logS)": -6.142302800000001,
"LogP": 3.510800000000003,
"Molecular Weight": 344.274,
"QED": 0.9122721960738785
} | C14H18BrNO2S | ['[11*]SC', '[15*][C@H]1CCC[C@@H]1[15*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*][C@H]1CCC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1O', ['6', '16']], ['[11*]SC', '[15*][C@H]1CCC[C@@H]1[15*]', ['11', '15']]] |
Cc1cc(NC(=O)CN2CC3CC(C2)c2cccc(=O)n2C3)nc2c1c(=O)oc1ccccc12 | {
"ESOL (logS)": -6.169858000000001,
"LogP": 2.8691200000000014,
"Molecular Weight": 456.50200000000024,
"QED": 0.3761491261790718
} | C26H24N4O4 | ['[14*]c1cc(C)c2c(=O)oc3ccccc3c2n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CC2CC(C1)c1cccc(=O)n1C2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC2CC(C1)c1cccc(=O)n1C2', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c2c(=O)oc3ccccc3c2n1', ['5', '14']]] |
CC(NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccncc1 | {
"ESOL (logS)": -6.7613602,
"LogP": 3.279000000000001,
"Molecular Weight": 348.321,
"QED": 0.8629362725100715
} | C14H12F4N2O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccncc1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '12']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['8', '16']]] |
O=c1ccccn1Cc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -4.594684600000001,
"LogP": 2.9154000000000018,
"Molecular Weight": 253.22299999999998,
"QED": 0.8061645309897141
} | C13H10F3NO | ['[9*]n1ccccc1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[8*]C[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccccc1CN1CCC[C@H](c2nnc(-c3scnc3C)o2)C1 | {
"ESOL (logS)": -7.825487200000002,
"LogP": 3.8897200000000023,
"Molecular Weight": 370.47800000000007,
"QED": 0.678841929104088
} | C19H22N4O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCC[C@H]([15*])C1', '[14*]c1nnc([14*])o1', '[14*]c1scnc1C'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC[C@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1scnc1C', ['14', '14']], ['[14*]c1nnc([14*])o1', '[5*]N1CCC[C@H]([15*])C1', ['14', '15']]] |
Cn1cc(-c2nn3c(-c4ccsc4)nnc3s2)cn1 | {
"ESOL (logS)": -4.0381622,
"LogP": 2.3148,
"Molecular Weight": 288.36100000000005,
"QED": 0.5676911860703212
} | C11H8N6S2 | ['[16*]c1cnn(C)c1', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccsc1'] | [['[14*]c1nn2c([14*])nnc2s1', '[16*]c1cnn(C)c1', ['14', '16']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccsc1', ['14', '16']]] |
CC(C)(Oc1ccc(N(Cc2ccco2)C(=O)Nc2nccs2)cc1)C(=O)O | {
"ESOL (logS)": -9.637536800000003,
"LogP": 4.216800000000003,
"Molecular Weight": 401.4440000000001,
"QED": 0.614197477356818
} | C19H19N3O5S | ['[4*]C(C)(C)C(=O)O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16... |
CCCN(CCC)C(=O)c1cc(S(N)(=O)=O)c(C)o1 | {
"ESOL (logS)": -6.6813883999999995,
"LogP": 1.4976200000000002,
"Molecular Weight": 288.369,
"QED": 0.8578837301128548
} | C12H20N2O4S | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1', ['6', '14']]] |
CCc1ccc(CCNC(=O)c2ccc3[nH]cnc3c2)cc1 | {
"ESOL (logS)": -7.046508000000001,
"LogP": 3.097800000000001,
"Molecular Weight": 293.37,
"QED": 0.7591700251980099
} | C18H19N3O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(C)(C)C(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)C4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -16.0144472,
"LogP": 5.917700000000005,
"Molecular Weight": 702.9509999999999,
"QED": 0.2039089491292946
} | C30H54O12S3 | ['[8*][C@H](C)CCC(C)C(C)(C)CC', '[15*][C@H]1C[C@H]2[C@@H]3CC[C@H]([15*])[C@@]3(C)CC[C@@H]2[C@@]2(C)C[C@H]([15*])[C@@H]([15*])CC12', '[3*]OS(=O)(=O)O', '[3*]OS(=O)(=O)O', '[3*]OS(=O)(=O)O'] | [['[3*]OS(=O)(=O)O', '[15*][C@H]1C[C@H]2[C@@H]3CC[C@H]([15*])[C@@]3(C)CC[C@@H]2[C@@]2(C)C[C@H]([15*])[C@@H]([15*])CC12', ['3', '15']], ['[3*]OS(=O)(=O)O', '[15*][C@H]1C[C@H]2[C@@H]3CC[C@H]([15*])[C@@]3(C)CC[C@@H]2[C@@]2(C)C[C@H]([15*])[C@@H]([15*])CC12', ['3', '15']], ['[3*]OS(=O)(=O)O', '[15*][C@H]1C[C@H]2[C@@H]3CC[C@... |
CCn1ccc2cc(/C(=N/OC(C)=O)c3ccc(OC)c(OC)c3OC)ccc21 | {
"ESOL (logS)": -9.537521600000003,
"LogP": 4.002500000000003,
"Molecular Weight": 396.44300000000015,
"QED": 0.3428982900028391
} | C22H24N2O5 | ['[8*]CC', '[3*]O/N=C(/c1ccc2c(ccn2[9*])c1)c1ccc([16*])c([16*])c1[16*]', '[1*]C(C)=O', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C(C)=O', '[3*]O/N=C(/c1ccc2c(ccn2[9*])c1)c1ccc([16*])c([16*])c1[16*]', ['1', '3']], ['[3*]OC', '[3*]O/N=C(/c1ccc2c(ccn2[9*])c1)c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[3*]O/N=C(/c1ccc2c(ccn2[9*])c1)c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[3*]O/N=C(/c1ccc2c(ccn2[9*])c1)c1ccc([16*])... |
CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O)c1ccccc1 | {
"ESOL (logS)": -9.462822200000002,
"LogP": 3.4406000000000017,
"Molecular Weight": 441.4910000000002,
"QED": 0.45764553174254513
} | C25H23N5O3 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[8*]CCC(N)=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], [... |
O=C(O)c1cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(S(F)(F)(F)(F)F)c1 | {
"ESOL (logS)": -10.138313000000002,
"LogP": 5.964500000000003,
"Molecular Weight": 532.69,
"QED": 0.4121202871966384
} | C13H8BrClF5NO5S2 | ['[6*]C(=O)O', '[16*]c1cc([16*])cc(S(F)(F)(F)(F)F)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Br)cc(Cl)c1O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Br)cc(Cl)c1O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc([16*])cc(S(F)(F)(F)(F)F)c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cc([16*])cc(S(F)(F)(F)(F)F)c1', ['6', '16']]] |
Cc1noc(C)c1CC(=O)OCc1cn2cc(Cl)ccc2n1 | {
"ESOL (logS)": -6.199854800000001,
"LogP": 2.878440000000001,
"Molecular Weight": 319.74800000000005,
"QED": 0.6915239840555513
} | C15H14ClN3O3 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cn2cc(Cl)ccc2n1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1cn2cc(Cl)ccc2n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1cccc2c1ccc1c(/C=C/c3ccccc3)cc(=O)oc12 | {
"ESOL (logS)": -7.1267514000000025,
"LogP": 5.125200000000004,
"Molecular Weight": 328.3670000000001,
"QED": 0.3866894448222893
} | C22H16O3 | ['[3*]OC', '[7*]=Cc1cc(=O)oc2c1ccc1c([16*])cccc12', '[7*]=Cc1ccccc1'] | [['[3*]OC', '[7*]=Cc1cc(=O)oc2c1ccc1c([16*])cccc12', ['3', '16']], ['[7*]=Cc1cc(=O)oc2c1ccc1c([16*])cccc12', '[7*]=Cc1ccccc1', ['7', '7']]] |
CC(C)(C)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc4ncsc4c3)n2)cc1 | {
"ESOL (logS)": -9.127983600000004,
"LogP": 5.779200000000004,
"Molecular Weight": 420.4980000000001,
"QED": 0.31127172793762864
} | C21H20N6O2S | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncc([N+](=O)[O-])c([14*])n1', '[5*]N[5*]', '[16*]c1ccc2ncsc2c1'] | [['[5*]N[5*]', '[14*]c1ncc([N+](=O)[O-])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([N+](=O)[O-])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2ncsc2c1', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CSc1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | {
"ESOL (logS)": -9.938769400000002,
"LogP": 6.081600000000002,
"Molecular Weight": 509.8970000000001,
"QED": 0.24348555471443845
} | C21H15ClF3N5O3S | ['[11*]SC', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[16*]c1ccnc2[nH]c(=O)[nH]c12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccnc2[nH]c(=O)[nH]c12', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']... |
CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1 | {
"ESOL (logS)": -9.309814600000003,
"LogP": 5.405200000000004,
"Molecular Weight": 434.60300000000024,
"QED": 0.5638238941118314
} | C27H35FN4 | ['[4*]C(C)C', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[16*]c1cccc([16*])c1', '[14*]c1cc2cc(F)ccc2[nH]1'] | [['[4*]C(C)C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[14*]c1cc2cc(F)ccc2[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)cc3)cs2)cc1 | {
"ESOL (logS)": -13.676076800000004,
"LogP": 5.293880000000005,
"Molecular Weight": 476.6020000000002,
"QED": 0.296970395345394
} | C26H28N4O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N/C=C(/C#N)c1nc([14*])cs1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N/C=C(/C#N)c1nc([14*])cs1', '[16*]c1ccc([16*])... |
CCCOc1cc(CN(CC(C)C)C(=O)/C=C/C(C)Cl)ccc1Cl | {
"ESOL (logS)": -12.013530200000003,
"LogP": 5.296900000000005,
"Molecular Weight": 372.336,
"QED": 0.43503286240763217
} | C19H27Cl2NO2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc(Cl)c([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[1*]C(=O)C=[7*]', '[7*]=CC(C)Cl'] | [['[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=CC(C)Cl', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(... |
CCCCC(CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O)OC(C)=O | {
"ESOL (logS)": -12.058222400000004,
"LogP": 4.183300000000004,
"Molecular Weight": 458.50700000000023,
"QED": 0.3035956653021504
} | C25H30O8 | ['[1*]C(=O)CC([4*])CCCC', '[3*]O[3*]', '[4*][C@H](CC=[7*])C1=CC(=O)c2c(O)ccc(O)c2C1=O', '[7*]=C(C)C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)CC([4*])CCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H](CC=[7*])C1=CC(=O)c2c(O)ccc(O)c2C1=O', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC([4*])CCCC', ['3', '4']], ['[4*][C@H](CC=[7*])C1=CC(=O)c2c(O)ccc(O)c2C1=O', '[7*]=C(C)C', ['7', '7']]] |
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