smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)C(=NNc1cc2c(cc1[N+](=O)[O-])OCCO2)C(C)=O | {
"ESOL (logS)": -5.677521400000001,
"LogP": 1.3119,
"Molecular Weight": 307.26200000000006,
"QED": 0.3765911042823409
} | C13H13N3O6 | ['CC(=O)C(=NNc1cc2c(cc1[N+](=O)[O-])OCCO2)C(C)=O'] | [] |
COC(=O)c1ccc(C(=O)Nc2ccccc2Cl)nc1 | {
"ESOL (logS)": -5.2799342000000005,
"LogP": 2.7739000000000003,
"Molecular Weight": 290.706,
"QED": 0.882668490434061
} | C14H11ClN2O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCOCC1 | {
"ESOL (logS)": -6.793357400000002,
"LogP": 3.235900000000001,
"Molecular Weight": 400.44200000000023,
"QED": 0.5460100501539041
} | C22H20N6O2 | ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1ccccn1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']], ['[14*]c1ccnc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO | {
"ESOL (logS)": -13.573019200000001,
"LogP": 3.772900000000003,
"Molecular Weight": 354.53100000000023,
"QED": 0.3474204528182255
} | C21H38O4 | ['[7*]=CCC(C)(O)CCCC', '[7*]=C[C@H]1[C@H](O)CC(=O)[C@@H]1[15*]', '[8*]CCCCCCCO'] | [['[7*]=CCC(C)(O)CCCC', '[7*]=C[C@H]1[C@H](O)CC(=O)[C@@H]1[15*]', ['7', '7']], ['[8*]CCCCCCCO', '[7*]=C[C@H]1[C@H](O)CC(=O)[C@@H]1[15*]', ['8', '15']]] |
O=C(c1cnc(C2CCCO2)s1)N(CC(F)(F)F)C1CCC1 | {
"ESOL (logS)": -6.846558600000002,
"LogP": 3.5516000000000023,
"Molecular Weight": 334.3630000000001,
"QED": 0.8455403495536172
} | C14H17F3N2O2S | ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
COc1cc(CN2CCNC(=O)C2CC(=O)N(C)CCC2CCOCC2)cc(OC)c1 | {
"ESOL (logS)": -9.777725800000002,
"LogP": 1.6694000000000002,
"Molecular Weight": 433.5490000000004,
"QED": 0.6382295266061597
} | C23H35N3O5 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]CC[8*]', '[15*]C1CCOCC1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']], ['[4*... |
COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CC(F)(F)C4)nc3c2)c2cnn(C)c2)cc1F | {
"ESOL (logS)": -10.374627600000004,
"LogP": 4.379100000000003,
"Molecular Weight": 514.4830000000002,
"QED": 0.35582249135263766
} | C25H22F4N6O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc2c(F)cc([16*])cc2n1', '[5*]N[5*]', '[15*]C1CC(F)(F)C1', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2c(F)cc([16*])cc2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC(F)(F)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncc2c(F)cc([16*])cc2n1', ['6', '16']], ['... |
CCNC(=O)COc1ncnc2c1cnn2-c1cc(C)cc(C)c1 | {
"ESOL (logS)": -6.3220676000000005,
"LogP": 1.9472399999999992,
"Molecular Weight": 325.37200000000007,
"QED": 0.7751301551499604
} | C17H19N5O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[9*]n1ncc2c([14*])ncnc21', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ncc2c([14*])ncnc21', ['3', '14']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[9*]n1ncc2c([14*])ncnc21', '[16*]c1cc(C)cc(C)c1', ['9', '16']]] |
COc1c(-c2ccc(C(F)(F)F)cc2)ccc(-c2cnc(N)cn2)c1F | {
"ESOL (logS)": -6.854905800000001,
"LogP": 4.559300000000002,
"Molecular Weight": 363.314,
"QED": 0.6932701727145651
} | C18H13F4N3O | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1[16*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[14*]c1cnc(N)cn1'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1[16*]', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1[16*]', ['14', '16']], ['[16*]c1ccc([16*])c(F)c1[16*]', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
COc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C)cc1S(=O)(=O)NC(C)C | {
"ESOL (logS)": -7.8636458000000005,
"LogP": 2.6904000000000012,
"Molecular Weight": 368.499,
"QED": 0.8084396700930321
} | C18H28N2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1C', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1C', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1[1... |
CN1CCC(N(C)C(=O)Cn2ccc3c(-c4ccc(OCCC5CCOCC5)c(C(F)(F)F)c4)nc(C#N)nc32)C1 | {
"ESOL (logS)": -11.508290600000002,
"LogP": 4.346780000000004,
"Molecular Weight": 570.6160000000001,
"QED": 0.39747601661299226
} | C29H33F3N6O3 | ['[15*]C1CCN(C)C1', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1ccc2c([14*])nc(C#N)nc21', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC[8*]', '[15*]C1CCOCC1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N([5*])C', '[15*]C1CCN(C)C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2c([14*])nc(C#N)nc21', ['8', '9']], ['[4*]CC[8*]', '[15*]C1CCOCC1', ['8', '15']], ['[8*]C(F)... |
O=C(C1CC=CC1)N1CC(OCc2cccnc2)C2OCCCC21 | {
"ESOL (logS)": -6.035518400000001,
"LogP": 2.3228,
"Molecular Weight": 328.41200000000015,
"QED": 0.7961488693473361
} | C19H24N2O3 | ['[1*]C([6*])=O', '[15*]C1CC=CC1', '[5*]N1CC([15*])C2OCCCC21', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C2OCCCC21', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC([15*])C2OCCCC21', ['3', '15']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=P(O)(O)OCc1cc(Cl)ccc1-c1noc(-c2occc2Br)n1 | {
"ESOL (logS)": -8.246168800000001,
"LogP": 4.021800000000001,
"Molecular Weight": 435.55400000000014,
"QED": 0.5768316798929294
} | C13H9BrClN2O6P | ['[3*]OP(=O)(O)O', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', '[14*]c1noc([14*])n1', '[14*]c1occc1Br'] | [['[3*]OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1occc1Br', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1[16*]', ['14', '16']]] |
Nc1nc2c(c(NCc3nc(-c4ccncc4)n[nH]3)n1)CCCC2 | {
"ESOL (logS)": -5.228505200000001,
"LogP": 1.7297999999999998,
"Molecular Weight": 322.3760000000002,
"QED": 0.6690075532702955
} | C16H18N8 | ['[14*]c1nc(N)nc2c1CCCC2', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)nc2c1CCCC2', ['5', '14']], ['[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
O=C(O)[C@@]1(CCCCCc2ccc(Cl)cc2)CO1 | {
"ESOL (logS)": -8.564983000000002,
"LogP": 3.2965000000000018,
"Molecular Weight": 268.74,
"QED": 0.6097264938762927
} | C14H17ClO3 | ['[6*]C(=O)O', '[13*]C1([13*])CO1', '[8*]CCCCC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)O', '[13*]C1([13*])CO1', ['6', '13']], ['[8*]CCCCC[8*]', '[13*]C1([13*])CO1', ['8', '13']], ['[8*]CCCCC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COCCN1CCn2c(nc3cc(C(=O)NCC(C)C)ccc32)C1 | {
"ESOL (logS)": -7.1196614,
"LogP": 1.8840999999999994,
"Molecular Weight": 330.43200000000013,
"QED": 0.878539603947077
} | C18H26N4O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCn2c(nc3cc([16*])ccc32)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCn2c(nc3cc([16*])ccc32)C1', ['4', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCn2c(nc3cc([16*])ccc32)C1', ['6', '16']]] |
Cc1ccc(S(=O)(=O)c2cc3ccccc3nc2N)cc1 | {
"ESOL (logS)": -4.7035540000000005,
"LogP": 2.9582200000000007,
"Molecular Weight": 298.3670000000001,
"QED": 0.7891138806268158
} | C16H14N2O2S | ['Cc1ccc(S(=O)(=O)c2cc3ccccc3nc2N)cc1'] | [] |
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1 | {
"ESOL (logS)": -9.683975800000004,
"LogP": 4.554800000000004,
"Molecular Weight": 504.58900000000034,
"QED": 0.41280499278482635
} | C27H30F2N8 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', '[16*]c1cc(F)c2nc3n(c2c1)C(C)CC3'] | [['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[14*]c1ncc(F)c([14*])n1', '[16*]c1cc(F)c2nc3n(c2c1)C(C)CC3', ['... |
COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccccc3)c(O)c(C)c2C)cc1 | {
"ESOL (logS)": -8.826992000000002,
"LogP": 3.6512400000000023,
"Molecular Weight": 447.5340000000002,
"QED": 0.5583614054507455
} | C21H21NO6S2 | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cc(S(=O)(=O)c2ccccc2)c(O)c(C)c1C'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(S(=O)(=O)c2ccccc2)c(O)c(C)c1C', ['5', '16']]] |
CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(F)cc2)S1 | {
"ESOL (logS)": -3.1717652000000003,
"LogP": 1.9321,
"Molecular Weight": 264.281,
"QED": 0.7884282234076524
} | C12H9FN2O2S | ['[7*]=C1S/C(=N/C(C)=O)NC1=O', '[7*]=Cc1ccc(F)cc1'] | [['[7*]=C1S/C(=N/C(C)=O)NC1=O', '[7*]=Cc1ccc(F)cc1', ['7', '7']]] |
CC(C)n1ccc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)n1 | {
"ESOL (logS)": -4.850507200000001,
"LogP": 1.04228,
"Molecular Weight": 299.33400000000006,
"QED": 0.8439206641328288
} | C15H17N5O2 | ['[8*]C(C)C', '[9*]n1ccc([14*])n1', '[8*]C[8*]', '[9*]n1cc(C#N)c(=O)n([9*])c1=O', '[15*]C1CC1'] | [['[8*]C(C)C', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc(C#N)c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '14']], ['[9*]n1cc(C#N)c(=O)n([9*])c1=O', '[15*]C1CC1', ['9', '15']]] |
CCNC(=O)[C@@H](C)n1c2ccccc2c2cnn(C)c(=O)c21 | {
"ESOL (logS)": -4.5124842,
"LogP": 1.5853000000000002,
"Molecular Weight": 298.34600000000006,
"QED": 0.7980168278355019
} | C16H18N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)[C@H]([8*])C', '[9*]n1c2ccccc2c2cnn(C)c(=O)c21'] | [['[1*]C(=O)[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([8*])C', '[9*]n1c2ccccc2c2cnn(C)c(=O)c21', ['8', '9']]] |
CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(COC(C)=O)OC(C)=O)cc1 | {
"ESOL (logS)": -23.370064600000006,
"LogP": 7.231400000000008,
"Molecular Weight": 519.7230000000003,
"QED": 0.09810689382845905
} | C30H49NO6 | ['[4*]CCCCCCCCCCCCCCCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[4*]CCCCCCCCCCCCCCCC', '[5*]N[5*]', ['4', '5']]... |
CC(C)(O)c1cnc(CSc2ccccc2)s1 | {
"ESOL (logS)": -6.4230626000000015,
"LogP": 3.6628000000000025,
"Molecular Weight": 265.403,
"QED": 0.8563806818400002
} | C13H15NOS2 | ['[8*]C(C)(C)O', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)O', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
Cc1ccc(C)c(NC(=O)N2CCOCC2C2CC2)c1 | {
"ESOL (logS)": -4.679125000000001,
"LogP": 2.9461400000000015,
"Molecular Weight": 274.364,
"QED": 0.9005631530197361
} | C16H22N2O2 | ['[16*]c1cc(C)ccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
CC(=O)c1ccc(OCC(=O)NCC(O)c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -8.5262036,
"LogP": 2.771200000000001,
"Molecular Weight": 347.798,
"QED": 0.7550810984174477
} | C18H18ClNO4 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(Cl)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([16*])cc1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
N#Cc1ccccc1NC(=O)CCn1cnc2ccccc21 | {
"ESOL (logS)": -6.120192600000001,
"LogP": 2.9367800000000015,
"Molecular Weight": 290.32599999999996,
"QED": 0.8027099780016799
} | C17H14N4O | ['[16*]c1ccccc1C#N', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cnc2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
O=C1c2cc3c(cc2CC12Cc1ccc4c(c1C2=O)CCCC4)CCCC3 | {
"ESOL (logS)": -4.821375000000005,
"LogP": 4.608400000000004,
"Molecular Weight": 356.4650000000003,
"QED": 0.6461894664710548
} | C25H24O2 | ['O=C1c2cc3c(cc2CC12Cc1ccc4c(c1C2=O)CCCC4)CCCC3'] | [] |
COc1cc(OC)cc(-c2nnc(SCC#N)o2)c1 | {
"ESOL (logS)": -6.2900634,
"LogP": 2.3694800000000003,
"Molecular Weight": 277.305,
"QED": 0.775770268224792
} | C12H11N3O3S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]CC#N'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC#N', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cc([16*])cc([16*])c1', ['14', '16']]] |
O=C(NCCO)NCC(=O)N1CCCc2ccccc21 | {
"ESOL (logS)": -4.2855078,
"LogP": 0.25730000000000075,
"Molecular Weight": 277.324,
"QED": 0.7380026748383929
} | C14H19N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCO', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']]] |
c1ccc(CN(CC2CCC2)c2ccc3nnnn3n2)cc1 | {
"ESOL (logS)": -6.4344244,
"LogP": 2.3259999999999996,
"Molecular Weight": 294.362,
"QED": 0.7225331313842633
} | C16H18N6 | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCC1', '[14*]c1ccc2nnnn2n1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccc2nnnn2n1', ['5', '14']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1[nH]c2ccccc2c1CCNC(=O)c1cnc(Nc2ccncc2)nc1 | {
"ESOL (logS)": -8.188852999999998,
"LogP": 3.3774200000000008,
"Molecular Weight": 372.43199999999996,
"QED": 0.4821981829324359
} | C21H20N6O | ['[16*]c1c(C)[nH]c2ccccc12', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1c(C)[nH]c2ccccc12', ['8', '16']]] |
COC(=O)c1cc(-c2ccc(O)cc2O)nn1CCO | {
"ESOL (logS)": -4.3315628,
"LogP": 0.7402,
"Molecular Weight": 278.264,
"QED": 0.712401102938687
} | C13H14N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(O)cc1O', '[8*]CCO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*]CCO', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(O)cc1O', ['14', '16']]] |
O=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)OCCCN1CCCCC1 | {
"ESOL (logS)": -11.559103800000003,
"LogP": 5.633700000000005,
"Molecular Weight": 578.0439999999999,
"QED": 0.24542871331747562
} | C30H29ClFN5O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1C(=O)c2ccccc2C1(O)c1ccc2nc([14*])[nH]c2c1', '[16*]c1cccc(Cl)c1F', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[10*]N1C(=O)c2ccccc2C1(O)c1ccc2nc([14*])[nH]c2c1', ['5', '14']], ['[10*]N1C(=O)c2ccccc2C1(O)c1ccc2nc([14*])[nH]c2c1', '[16*]c1ccc... |
Cc1nnc(C)c2c(C)n(-c3ccc4c(c3)OCO4)c(C)c12 | {
"ESOL (logS)": -4.212334800000002,
"LogP": 3.382880000000002,
"Molecular Weight": 295.34200000000004,
"QED": 0.6902787360610699
} | C17H17N3O2 | ['[9*]n1c(C)c2c(C)nnc(C)c2c1C', '[16*]c1ccc2c(c1)OCO2'] | [['[9*]n1c(C)c2c(C)nnc(C)c2c1C', '[16*]c1ccc2c(c1)OCO2', ['9', '16']]] |
CC(=O)Nc1ccc2c3c(n(CCCN4CCCCC4)c(=O)c2c1)-c1cc2c(cc1C3=O)OCO2 | {
"ESOL (logS)": -8.326759800000003,
"LogP": 3.7760000000000025,
"Molecular Weight": 473.5290000000003,
"QED": 0.47461562507394617
} | C27H27N3O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[9*]n1c2c(c3ccc([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', '[4*]CCC[8*]', '[5*]N1CCCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1c2c(c3ccc([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1c2c(c3ccc([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['8', '9']]] |
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)O2 | {
"ESOL (logS)": -11.918691200000005,
"LogP": 4.495040000000004,
"Molecular Weight": 653.6800000000005,
"QED": 0.32140410302888284
} | C29H34F3N5O7S | ['[12*]S(=O)(=O)c1c(C)noc1C', '[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', '[8*][C@H](C)CO', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16... |
Cc1nc(CN(CCC#N)CCC(F)(F)F)nc2ccccc12 | {
"ESOL (logS)": -8.2864398,
"LogP": 3.6063000000000027,
"Molecular Weight": 322.334,
"QED": 0.8151258406002833
} | C16H17F3N4 | ['[14*]c1nc(C)c2ccccc2n1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]CCC(F)(F)F'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)c2ccccc2n1', ['8', '14']]] |
CN(C)c1cc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)ccn1 | {
"ESOL (logS)": -4.9705904,
"LogP": 2.4205000000000005,
"Molecular Weight": 287.36699999999996,
"QED": 0.9089055891682069
} | C15H21N5O | ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
CCCC1(C)CC(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C(=O)C1.Cl | {
"ESOL (logS)": -11.217049000000003,
"LogP": 4.575700000000006,
"Molecular Weight": 479.0900000000002,
"QED": 0.4104035856841526
} | C24H35ClN4O2S | ['[8*]CCC', '[10*]N1C(=O)CC([15*])(C)CC1=O', '[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nsc2ccccc12', 'Cl'] | [['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nsc2ccccc12', ['5', '14']], ['[4*]CCCC[8*]', '[10*]N1C(=O)CC([15*])(C)CC1=O', ['8', '10']], ['[8*]CCC', '[10*]N1C(=O)CC([15*])(C)CC1=O', ['8', '15']]] |
CNCCCCNCCCCNCc1ccc(CNCCCCNCCCCNC)cc1 | {
"ESOL (logS)": -21.231110800000003,
"LogP": 2.604600000000004,
"Molecular Weight": 448.7440000000003,
"QED": 0.13665028268426238
} | C26H52N6 | ['[5*]NC', '[4*]CCCC[4*]', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]NC'] | [['[4*]CCCC[4*]', '[5*]NC', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]... |
c1ccc2c(NCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3 | {
"ESOL (logS)": -15.548569600000004,
"LogP": 8.695300000000003,
"Molecular Weight": 509.76300000000043,
"QED": 0.1713287619865934
} | C33H39N3S | ['[16*]c1c2c(nc3ccccc13)CCCC2', '[5*]N[5*]', '[4*]CCCCCCC[4*]', '[11*]S[11*]', '[16*]c1c2c(nc3ccccc13)CCCC2'] | [['[4*]CCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', ['5', '16']], ['[11*]S[11*]', '[16*]c1c2c(nc3ccccc13)CCCC2', ['11', '16']]] |
Cc1ccc2c(OCCN3CCC(Cc4cccc(N5C[C@H](C)O[C@H](C)C5)c4)CC3)cccc2n1 | {
"ESOL (logS)": -11.085599800000004,
"LogP": 5.490320000000006,
"Molecular Weight": 473.6610000000003,
"QED": 0.45361118275794526
} | C30H39N3O2 | ['[16*]c1cccc2nc(C)ccc12', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N1C[C@@H](C)O[C@@H](C)C1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2nc(C)ccc12', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1C[C@@H](C)O[C@@H](C)C1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C=CC(C)(C)c1cc(-c2coc3cc(O)cc(O)c3c2=O)c(O)cc1O | {
"ESOL (logS)": -5.956999600000002,
"LogP": 3.7460000000000035,
"Molecular Weight": 354.35800000000006,
"QED": 0.533219547803882
} | C20H18O6 | ['[8*]C(C)(C)C=C', '[16*]c1cc([16*])c(O)cc1O', '[16*]c1coc2cc(O)cc(O)c2c1=O'] | [['[8*]C(C)(C)C=C', '[16*]c1cc([16*])c(O)cc1O', ['8', '16']], ['[16*]c1cc([16*])c(O)cc1O', '[16*]c1coc2cc(O)cc(O)c2c1=O', ['16', '16']]] |
Cc1cccc2sc(NC(=O)Cc3ccc[nH]3)nc12 | {
"ESOL (logS)": -5.3741715999999995,
"LogP": 3.11402,
"Molecular Weight": 271.345,
"QED": 0.7686482849854969
} | C14H13N3OS | ['[14*]c1nc2c(C)cccc2s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(C)cccc2s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']]] |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O | {
"ESOL (logS)": -34.825543399999994,
"LogP": -3.7110000000000074,
"Molecular Weight": 1347.6570000000004,
"QED": 0.017272661617000966
} | C63H98N18O13S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC(N)=O'... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[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*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]',... |
Cc1c(NC(=O)CCl)cccc1C(=O)NC(N)=O | {
"ESOL (logS)": -3.9539822000000004,
"LogP": 0.9808200000000002,
"Molecular Weight": 269.68800000000005,
"QED": 0.7129988807942826
} | C11H12ClN3O3 | ['[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C(=O)CCl', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)CCl', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']]] |
CCN(CC)C(=O)CS(=O)(=O)c1ccc2ccccc2c1 | {
"ESOL (logS)": -6.799070800000001,
"LogP": 2.4819000000000004,
"Molecular Weight": 305.399,
"QED": 0.852515601614068
} | C16H19NO3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CS(=O)(=O)c1ccc2ccccc2c1'] | [['[1*]C(=O)CS(=O)(=O)c1ccc2ccccc2c1', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']]] |
Cn1ccnc(NC(=O)NCCc2cccs2)c1=O | {
"ESOL (logS)": -4.8234694000000005,
"LogP": 1.206,
"Molecular Weight": 278.33700000000005,
"QED": 0.8821875280298057
} | C12H14N4O2S | ['[14*]c1nccn(C)c1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccn(C)c1=O', ['5', '14']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(COc1ccc2c(c1)OCO2)NC12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -6.326088200000002,
"LogP": 2.879100000000001,
"Molecular Weight": 329.39600000000013,
"QED": 0.9227132952510587
} | C19H23NO4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']]] |
O=C(COc1ccc(F)cc1Cl)N1CCOCC1 | {
"ESOL (logS)": -4.6404052,
"LogP": 1.7167,
"Molecular Weight": 273.69100000000003,
"QED": 0.8416710171139354
} | C12H13ClFNO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1Cl', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1Cl', ['3', '16']]] |
Cn1cc(CCNC(=O)c2cnc(C3CCCO3)s2)cn1 | {
"ESOL (logS)": -6.0490022,
"LogP": 1.7005999999999997,
"Molecular Weight": 306.39099999999996,
"QED": 0.9126521505071147
} | C14H18N4O2S | ['[16*]c1cnn(C)c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
COC(=O)[C@]1(c2cc3ccccc3[nH]2)CC2CN(C(=O)OCc3ccccc3)C1C=C2OC | {
"ESOL (logS)": -8.526755600000003,
"LogP": 4.149900000000003,
"Molecular Weight": 446.5030000000002,
"QED": 0.5957946768821242
} | C26H26N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CC2CC([15*])([15*])C1C=C2OC', '[14*]c1cc2ccccc2[nH]1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC2CC([15*])([15*])C1C=C2OC', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CC2CC([15*])([15*])C1C=C2OC', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc2... |
O=C(Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -6.0386752,
"LogP": 2.8965000000000005,
"Molecular Weight": 281.271,
"QED": 0.45209702369228544
} | C15H11N3O3 | ['[6*]C(=O)C[8*]', '[14*]c1nc2ccccc2[nH]1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
COC(=O)c1cc(C#N)c(=O)n(Cc2csc(-c3ccoc3)n2)c1 | {
"ESOL (logS)": -5.8193269999999995,
"LogP": 2.2713799999999997,
"Molecular Weight": 341.34800000000007,
"QED": 0.6752015205459955
} | C16H11N3O4S | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1cc([16*])cc(C#N)c1=O', '[8*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cc(C#N)c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cc(C#N)c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccoc1', ['14', '16']]] |
CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C=O)CCCCN | {
"ESOL (logS)": -20.489657700000002,
"LogP": 0.14977000000000695,
"Molecular Weight": 631.8230000000001,
"QED": 0.0325500651490915
} | C31H53N9O5 | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[4*][C@H](C=O)CCCCN'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['4... |
C=C1C(=O)O[C@H]2C(=O)[C@H](C)CCC[C@](C)(OO)/C=C/C[C@@]3(C)O[C@@H]3C[C@@H]12 | {
"ESOL (logS)": -4.403280600000002,
"LogP": 3.2155000000000014,
"Molecular Weight": 364.4380000000001,
"QED": 0.19200693746497033
} | C20H28O6 | ['[15*][C@]1(C)/C=C/C[C@@]2(C)O[C@@H]2C[C@H]2C(=C)C(=O)O[C@H]2C(=O)[C@H](C)CCC1', '[3*]OO'] | [['[3*]OO', '[15*][C@]1(C)/C=C/C[C@@]2(C)O[C@@H]2C[C@H]2C(=C)C(=O)O[C@H]2C(=O)[C@H](C)CCC1', ['3', '4']]] |
N#Cc1ncn(CC(=O)c2ccc3c(c2)Cc2ccccc2-3)n1 | {
"ESOL (logS)": -5.2324345999999995,
"LogP": 2.60388,
"Molecular Weight": 300.321,
"QED": 0.5451873680750895
} | C18H12N4O | ['[9*]n1cnc(C#N)n1', '[6*]C(=O)C[8*]', '[16*]c1ccc2c(c1)Cc1ccccc1-2'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc2c(c1)Cc1ccccc1-2', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cnc(C#N)n1', ['8', '9']]] |
CC(C)(C)c1n[nH]cc1CNc1ccccc1C[NH+]1CCC[C@@H](C(N)=O)C1 | {
"ESOL (logS)": -7.122915200000001,
"LogP": 1.5995000000000006,
"Molecular Weight": 370.52100000000024,
"QED": 0.6227524520285713
} | C21H32N5O+ | ['[8*]C(C)(C)C', '[14*]c1n[nH]cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*][NH+]1CCC[C@@H]([15*])C1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[5*][NH+]1CCC[C@@H]([15*])C1', ['6', '15']], ['[8*]C(C)(C)C', '[14*]c1n[nH]cc1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['... |
CCOC(=O)CCCc1ccc2c(c1)CC(=O)N2 | {
"ESOL (logS)": -6.111432800000001,
"LogP": 2.067,
"Molecular Weight": 247.294,
"QED": 0.8102602319291216
} | C14H17NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccc2c(c1)CC(=O)N2'] | [['[1*]C(=O)CCC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccc2c(c1)CC(=O)N2', ['8', '16']]] |
CCc1cc(NCc2cc3cnccc3o2)c(O)nc1C | {
"ESOL (logS)": -6.243783800000001,
"LogP": 3.4113200000000017,
"Molecular Weight": 283.331,
"QED": 0.767415326494666
} | C16H17N3O2 | ['[8*]CC', '[16*]c1cc([16*])c(O)nc1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2cnccc2o1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(O)nc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc2cnccc2o1', ['8', '14']], ['[8*]CC', '[16*]c1cc([16*])c(O)nc1C', ['8', '16']]] |
CC(C)c1cc(CSCCC(=O)O)no1 | {
"ESOL (logS)": -6.9503832,
"LogP": 2.5059000000000005,
"Molecular Weight": 229.30099999999996,
"QED": 0.7592044885699318
} | C10H15NO3S | ['[8*]C(C)C', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[11*]S[11*]', '[4*]CCC(=O)O'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CCC(=O)O', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
CCOC(=O)CNC(=O)Nc1nc(C)c(C)s1 | {
"ESOL (logS)": -4.8434132,
"LogP": 1.44454,
"Molecular Weight": 257.315,
"QED": 0.7998421643720274
} | C10H15N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc(C)c(C)s1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c(C)s1', ['5', '14']]] |
N#Cc1c(-c2ccccc2O)cc(-c2ccc(Br)cc2)[nH]c1=N | {
"ESOL (logS)": -5.8203601,
"LogP": 4.167950000000001,
"Molecular Weight": 366.21799999999996,
"QED": 0.636153611271
} | C18H12BrN3O | ['[14*]c1cc([16*])c(C#N)c(=N)[nH]1', '[16*]c1ccccc1O', '[16*]c1ccc(Br)cc1'] | [['[14*]c1cc([16*])c(C#N)c(=N)[nH]1', '[16*]c1ccc(Br)cc1', ['14', '16']], ['[14*]c1cc([16*])c(C#N)c(=N)[nH]1', '[16*]c1ccccc1O', ['16', '16']]] |
COc1cc2c(cc1OC)CN(C(=O)Nc1ccc(C)cc1)CC2 | {
"ESOL (logS)": -6.089179800000002,
"LogP": 3.602420000000002,
"Molecular Weight": 326.39600000000013,
"QED": 0.9373753470113356
} | C19H22N2O3 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([1*])=O', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
COc1ccc(NC(=O)NCc2ncn(C)n2)c(Br)c1 | {
"ESOL (logS)": -5.6490992,
"LogP": 1.9078999999999997,
"Molecular Weight": 340.181,
"QED": 0.8909293681755016
} | C12H14BrN5O2 | ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Br)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
CC1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1 | {
"ESOL (logS)": -6.6746524,
"LogP": 2.5561000000000007,
"Molecular Weight": 418.43700000000007,
"QED": 0.8147326417723137
} | C18H21F3N2O4S | ['[5*]N1CCCC([15*])(C)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])(C)C1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])(C)C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]... |
Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1Cl)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -5.301591600000001,
"LogP": -1.6075,
"Molecular Weight": 487.7930000000002,
"QED": 0.19886666485042007
} | C17H19ClN5O8P | ['[8*]C[n+]1cn([9*])c2nc(N)[nH]c(=O)c21', '[16*]c1ccccc1Cl', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OP(=O)([O-])O'] | [['[3*]OP(=O)([O-])O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[8*]C[n+]1cn([9*])c2nc(N)[nH]c(=O)c21', '[16*]c1ccccc1Cl', ['8', '16']], ['[8*]C[n+]1cn([9*])c2nc(N)[nH]c(=O)c21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
CC(C)OCc1c(C(=O)N(CC(N)=O)C(C)C)oc2ccccc12 | {
"ESOL (logS)": -8.447911000000001,
"LogP": 2.6937000000000006,
"Molecular Weight": 332.40000000000003,
"QED": 0.8444289858272487
} | C18H24N2O4 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1oc2ccccc2c1[16*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1oc2ccccc2c1[16... |
CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O | {
"ESOL (logS)": -31.449328400000002,
"LogP": -2.4963000000000055,
"Molecular Weight": 1459.6770000000006,
"QED": 0.01808989749764221
} | C69H86N16O16S2 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CS', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', [... |
Fc1cccc(F)c1NCc1noc(-c2cccs2)n1 | {
"ESOL (logS)": -6.546139600000001,
"LogP": 3.6884000000000015,
"Molecular Weight": 293.298,
"QED": 0.796777495135946
} | C13H9F2N3OS | ['[16*]c1c(F)cccc1F', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
O=C(Nc1ccc(N2CCOCC2)cc1)c1cnccn1 | {
"ESOL (logS)": -4.4130427999999995,
"LogP": 1.5655,
"Molecular Weight": 284.31899999999996,
"QED": 0.9262508414759869
} | C15H16N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC... | {
"ESOL (logS)": -137.73175379999975,
"LogP": -12.173800000000256,
"Molecular Weight": 4571.168999999986,
"QED": 0.015769172762030787
} | C207H326N50O66 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]',... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[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*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*... |
COc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1 | {
"ESOL (logS)": -6.978928000000002,
"LogP": 2.924400000000001,
"Molecular Weight": 321.38000000000005,
"QED": 0.7572682993563403
} | C19H19N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C([8*])CN', '[5*]N[5*]', '[16*]c1ccc2cnccc2c1'] | [['[1*]C(=O)C([8*])CN', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2cnccc2c1', ['5', '16']], ['[1*]C(=O)C([8*])CN', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCn1ncc(-c2ccnc(NC3CC3)n2)c1C | {
"ESOL (logS)": -6.3981908,
"LogP": 2.6328200000000006,
"Molecular Weight": 257.34099999999995,
"QED": 0.8942668702831742
} | C14H19N5 | ['[8*]CCC', '[9*]n1ncc([16*])c1C', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]CCC', '[9*]n1ncc([16*])c1C', ['8', '9']], ['[14*]c1ccnc([14*])n1', '[9*]n1ncc([16*])c1C', ['14', '16']]] |
COC(C)(CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1F | {
"ESOL (logS)": -7.057306600000001,
"LogP": 2.846000000000001,
"Molecular Weight": 331.343,
"QED": 0.9152487257148364
} | C18H18FNO4 | ['[3*]OC', '[4*]CC([4*])([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])([8*])C', ['3', '4']], ['[4*]CC([4*])([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[4*]CC([4*])([8*])C', '[16*]c1ccccc1F', ['8', '16']]] |
N#Cc1ccccc1Cn1c(N)nc2cccc(F)c21 | {
"ESOL (logS)": -4.3278052,
"LogP": 2.6775800000000007,
"Molecular Weight": 266.279,
"QED": 0.7749792902783957
} | C15H11FN4 | ['[16*]c1ccccc1C#N', '[8*]C[8*]', '[9*]n1c(N)nc2cccc(F)c21'] | [['[8*]C[8*]', '[9*]n1c(N)nc2cccc(F)c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
CN1CCN(c2nccc(Nc3ccc4c(c3)OCO4)n2)CC1 | {
"ESOL (logS)": -4.546279200000001,
"LogP": 1.7006999999999997,
"Molecular Weight": 313.3610000000001,
"QED": 0.9250419277062629
} | C16H19N5O2 | ['[5*]N1CCN(C)CC1', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[5*]N1CCN(C)CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']]] |
O=C(Nc1ccccc1C(=O)N/N=C/c1ccccn1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.8559338000000025,
"LogP": 3.7512000000000025,
"Molecular Weight": 378.8190000000001,
"QED": 0.5235317867656288
} | C20H15ClN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)N/N=C/c1ccccn1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[6*]C(=O)N/N=C/c1ccccn1', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC(C)Nc1cccc(CNC(=O)c2cccc(-n3ccnc3)c2)c1 | {
"ESOL (logS)": -8.2396606,
"LogP": 3.622600000000002,
"Molecular Weight": 334.423,
"QED": 0.7236691617574121
} | C20H22N4O | ['[4*]C(C)C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1cccc([16*])... |
NCC1Cc2ccccc2CN1Cc1ccncc1 | {
"ESOL (logS)": -4.606099799999999,
"LogP": 1.9671999999999998,
"Molecular Weight": 253.34899999999996,
"QED": 0.9090297570626885
} | C16H19N3 | ['[8*]CN', '[5*]N1Cc2ccccc2CC1[13*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N1Cc2ccccc2CC1[13*]', ['4', '5']], ['[8*]CN', '[5*]N1Cc2ccccc2CC1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COC(=O)CCCC(=O)O[C@@H]1/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]21 | {
"ESOL (logS)": -7.344302200000003,
"LogP": 2.856600000000001,
"Molecular Weight": 408.49100000000027,
"QED": 0.4241349662764505
} | C22H32O7 | ['[3*]OC', '[1*]C(=O)CCCC([1*])=O', '[3*]O[3*]', '[15*][C@@H]1/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@@H]12'] | [['[1*]C(=O)CCCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@@H]12', ['3', '15']]] |
CN(CCc1ccc(F)cc1)C(=O)Cn1c(=O)[nH]c2ccccc21 | {
"ESOL (logS)": -6.6725998,
"LogP": 2.1698000000000004,
"Molecular Weight": 327.35900000000004,
"QED": 0.7806728569593259
} | C18H18FN3O2 | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccc(F)cc1', '[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc21', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(Nc1ccc2c(c1)COC2)N(Cc1ccccc1)CC(F)F | {
"ESOL (logS)": -7.932650000000002,
"LogP": 4.016000000000004,
"Molecular Weight": 332.34999999999997,
"QED": 0.8985129488355708
} | C18H18F2N2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]CC(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=P(O)(O)C(CNC1CCCCCC1)P(=O)(O)O | {
"ESOL (logS)": -5.4971282,
"LogP": 0.9802999999999997,
"Molecular Weight": 301.21599999999995,
"QED": 0.37812835097661696
} | C9H21NO6P2 | ['[4*]CC(P(=O)(O)O)P(=O)(O)O', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[4*]CC(P(=O)(O)O)P(=O)(O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']]] |
CCc1ccccc1OCC(=O)Nc1ccc(S(C)(=O)=O)cc1C | {
"ESOL (logS)": -7.980507800000002,
"LogP": 2.9784200000000016,
"Molecular Weight": 347.4360000000001,
"QED": 0.8718134289287655
} | C18H21NO4S | ['[8*]CC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1C', ['5', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCC[C@@H]1[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)c2ccccc2C(=O)N1CC(C)C | {
"ESOL (logS)": -9.503545200000001,
"LogP": 4.700180000000004,
"Molecular Weight": 407.48900000000015,
"QED": 0.7542785559669979
} | C24H26FN3O2 | ['[8*]CCC', '[1*]C(=O)[C@H]1c2ccccc2C(=O)N([10*])[C@@H]1[13*]', '[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1', '[8*]CC(C)C'] | [['[1*]C(=O)[C@H]1c2ccccc2C(=O)N([10*])[C@@H]1[13*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1', ['5', '16']], ['[8*]CC(C)C', '[1*]C(=O)[C@H]1c2ccccc2C(=O)N([10*])[C@@H]1[13*]', ['8', '10']], ['[8*]CCC', '[1*]C(=O)[C@H]1c2ccccc2C(=O)N([10*])[C@@H]1[13*]', ['8', '13']]] |
CCCN(Cc1cc(-c2cccc(OC)c2)on1)C(C)=O | {
"ESOL (logS)": -7.7622324,
"LogP": 3.1087000000000016,
"Molecular Weight": 288.34700000000004,
"QED": 0.8192359175904916
} | C16H20N2O3 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1cccc([16*])c1', '[3*]OC', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1nc(-c2ccccn2)cc(N2CC(c3nc4ccccc4n3C)C2)n1 | {
"ESOL (logS)": -5.976522200000001,
"LogP": 3.3375200000000014,
"Molecular Weight": 356.43300000000005,
"QED": 0.5634060380124692
} | C21H20N6 | ['[14*]c1cc([14*])nc(C)n1', '[14*]c1ccccn1', '[5*]N1CC([15*])C1', '[14*]c1nc2ccccc2n1C'] | [['[5*]N1CC([15*])C1', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[14*]c1cc([14*])nc(C)n1', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1nc2ccccc2n1C', '[5*]N1CC([15*])C1', ['14', '15']]] |
Cc1nnc(NC(=O)CCCc2ccc(Cl)c(Cl)c2)s1 | {
"ESOL (logS)": -7.849761600000002,
"LogP": 4.114720000000002,
"Molecular Weight": 330.24,
"QED": 0.8972897829326619
} | C13H13Cl2N3OS | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
COc1ccc(F)cc1NC(=O)NC1CCN(c2cnn(C)c2)C1=O | {
"ESOL (logS)": -5.433294,
"LogP": 1.4947999999999997,
"Molecular Weight": 347.3500000000001,
"QED": 0.8771275974692829
} | C16H18FN5O3 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CCC([15*])C1=O', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1cnn(C)c1', ['10', '16']]] |
O=C(/C=C/c1ccc(Sc2ccccc2CN2CCOCC2)c(Cl)c1)N1CCOCC1 | {
"ESOL (logS)": -9.438970200000004,
"LogP": 4.195400000000003,
"Molecular Weight": 459.01100000000037,
"QED": 0.6068457821984977
} | C24H27ClN2O3S | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])c(Cl)c1', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCOCC1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])c(Cl)c1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[7*]=Cc1ccc([16*])c(Cl)c1', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)OC3CCCCC3)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)OCOC(=O)OC5CCCCC5)c4)C3)[C@H](C)[C@H]12 | {
"ESOL (logS)": -16.146048,
"LogP": 4.7447000000000035,
"Molecular Weight": 787.8849999999999,
"QED": 0.10686248352846607
} | C38H49N3O13S | ['[8*][C@@H](C)O', '[1*]C(=O)C1=C(S[11*])[C@H](C)[C@@H]2[C@@H]([15*])C(=O)N12', '[3*]OCO[3*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1CCCCC1', '[13*][C@@H]1C[C@H]([15*])CN1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]OCO[3*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C1=C(S[11*])[C@H](C)[C@@H]2[C@@H]([15*])C(=O)N12', '[3*]OCO[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]OCO[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OCO[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]OCO[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[... |
CCOc1ccc(CC(=O)C2C(=O)CCCC2=O)cc1OCC | {
"ESOL (logS)": -8.2602448,
"LogP": 2.533900000000001,
"Molecular Weight": 318.369,
"QED": 0.7226042692314844
} | C18H22O5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)C[8*]', '[15*]C1C(=O)CCCC1=O', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C[8*]', '[15*]C1C(=O)CCCC1=O', ['6', '15']], ['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCn1c(CCC(=O)Nc2cc(Cl)ccc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 | {
"ESOL (logS)": -9.826611800000002,
"LogP": 3.8396200000000027,
"Molecular Weight": 448.97600000000017,
"QED": 0.5947147794818498
} | C21H25ClN4O3S | ['[8*]CC', '[9*]n1c([14*])nc2cc(S([12*])(=O)=O)ccc21', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', '[5*]N(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[9*]n1c([14*])nc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[8*]CC', '[9*]n1c([14*])nc2cc(S([12*])(=O)=O)ccc21', ['8', '9']], ['[1*]C(=O)CC[8*]', '[9*]n1c([14*])nc2cc(S([12*])(=O)=O)ccc21', ['8', '14']]] |
CCc1ccccc1NC1=CC(=O)[C@@H](C(=O)OC)[C@H](C)C1 | {
"ESOL (logS)": -6.105652800000001,
"LogP": 2.9429000000000016,
"Molecular Weight": 287.35900000000004,
"QED": 0.6830780202672367
} | C17H21NO3 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]NC1=CC(=O)[C@@H]([15*])[C@H](C)C1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]NC1=CC(=O)[C@@H]([15*])[C@H](C)C1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]NC1=CC(=O)[C@@H]([15*])[C@H](C)C1', ['6', '15']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2COC(=O)c2ccc3c(c2)OCO3)ccc1O | {
"ESOL (logS)": -9.559802600000003,
"LogP": 3.9561000000000024,
"Molecular Weight": 630.5580000000003,
"QED": 0.22521853966668287
} | C33H26O13 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[13*]C1Oc2ccc([16*])cc2OC1[13*]', '[13*][C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[4*]C[8*]', '[13*]C1Oc2ccc([16*])cc2OC1[13*]', ['8', '13']], ['[13*]C1Oc2ccc([16*])cc2OC1[13*]', '[16*]c1ccc(O)c([16*])c1', [... |
Cc1nc2c(N3CCOCC3)nccn2c1NCc1ccccc1-c1ccccc1 | {
"ESOL (logS)": -8.171542200000003,
"LogP": 4.153420000000003,
"Molecular Weight": 399.4980000000001,
"QED": 0.5462966131916661
} | C24H25N5O | ['[14*]c1nccn2c([14*])c(C)nc12', '[5*]N1CCOCC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1nccn2c([14*])c(C)nc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1nccn2c([14*])c(C)nc12', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
Cc1cccc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)c1C | {
"ESOL (logS)": -6.0872312000000015,
"LogP": 3.8813400000000016,
"Molecular Weight": 308.3850000000001,
"QED": 0.798443892539154
} | C18H20N4O | ['[16*]c1cccc(C)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1ncc2cc([16*])cnc21', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ncc2cc([16*])cnc21', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1C', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', ['8', '9']]] |
CNC(=O)c1c(C)nc(N)nc1-c1ccc(C)cc1 | {
"ESOL (logS)": -3.5855269999999995,
"LogP": 1.70224,
"Molecular Weight": 256.30899999999997,
"QED": 0.8565878220614842
} | C14H16N4O | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1nc(N)nc(C)c1[16*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc(N)nc(C)c1[16*]', ['6', '16']], ['[14*]c1nc(N)nc(C)c1[16*]', '[16*]c1ccc(C)cc1', ['14', '16']]] |
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