smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(NCC1CCCO1)N1CCC(c2nc3ccccc3o2)CC1 | {
"ESOL (logS)": -5.596634000000002,
"LogP": 2.8958000000000013,
"Molecular Weight": 329.40000000000015,
"QED": 0.9400213857872008
} | C18H23N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N1CCC([15*])CC1', '[14*]c1nc2ccccc2o1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[14*]c1nc2ccccc2o1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COc1ccc(NC(=O)CCc2ccc3c(c2)OCO3)cc1OC | {
"ESOL (logS)": -7.818376400000001,
"LogP": 3.003800000000001,
"Molecular Weight": 329.3520000000001,
"QED": 0.8823455583453448
} | C18H19NO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[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(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CN(CC1CC1)C(=O)NCCOc1ccc2c(c1)CCC(=O)N2 | {
"ESOL (logS)": -7.1787568,
"LogP": 2.0015,
"Molecular Weight": 317.38900000000007,
"QED": 0.7884765232091797
} | C17H23N3O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1cc(OCc2csc(-c3ccc(C(=O)N4CCCCCC4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 | {
"ESOL (logS)": -13.223706400000005,
"LogP": 6.939900000000006,
"Molecular Weight": 615.7370000000003,
"QED": 0.18141023101388898
} | C31H29N5O5S2 | ['[3*]OC', '[14*]c1cc2c([16*])cc([16*])cc2o1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCCCC1', '[14*]c1cn2nc([14*])sc2n1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1cn2nc([14*])sc2n1', ['3', '14']], ['[3*]OC', '[14*]c1cc2c([16*])cc([16*])cc2o1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc2c([16*])cc([16*])cc2o1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']... |
C#C[C@H](CC(=O)O)NC(=O)C[C@H]1CCCN(CCc2ccnc(N)c2)C1=O | {
"ESOL (logS)": -7.810486,
"LogP": 0.42769999999999986,
"Molecular Weight": 372.42500000000007,
"QED": 0.5682445161032524
} | C19H24N4O4 | ['[4*][C@H](C#C)CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1CCC[C@H]([15*])C1=O', '[8*]CC[8*]', '[16*]c1ccnc(N)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C#C)CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[8*]CC[8*]', '[10*]N1CCC[C@H]([15*])C1=O', ['8', '10']], ['[1*]C(=O)C[8*]', '[10*]N1CCC[C@H]([15*])C1=O', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccnc(N)c1', ['8', '16']]] |
CC(=O)Nc1ccc(OCc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1 | {
"ESOL (logS)": -10.177372000000004,
"LogP": 4.810780000000004,
"Molecular Weight": 417.5130000000003,
"QED": 0.5953512446629518
} | C24H27N5O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1c([14*])cc2cnc(C#N)nc21', '[8*]CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC[8*]', '[9*]n1c([14*])cc2cnc(C#N)nc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])cc2cnc(C#N)nc21', ['8', '14']], ['[8*]CC[8*]... |
COC(=O)C(C)CNC(=O)Nc1cnn(-c2ccccc2Cl)c1 | {
"ESOL (logS)": -6.7134988,
"LogP": 2.4562999999999997,
"Molecular Weight": 336.7790000000001,
"QED": 0.821230074002838
} | C15H17ClN4O3 | ['[3*]OC', '[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C(C)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1Cl', ['9', '16']]] |
CCn1cc(C(=O)N2CCC(Nc3ccc(F)cc3)CC2)cn1 | {
"ESOL (logS)": -6.169600000000002,
"LogP": 2.7588000000000017,
"Molecular Weight": 316.3800000000001,
"QED": 0.943424862513367
} | C17H21FN4O | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']]] |
COC(=O)c1ccccc1NC(=O)Cn1nc2c(SC3CCCCC3)nccn2c1=O | {
"ESOL (logS)": -8.084273600000001,
"LogP": 2.741100000000001,
"Molecular Weight": 441.51300000000026,
"QED": 0.5861490664295067
} | C21H23N5O4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2c([14*])nccn2c1=O', '[11*]S[11*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2c([14*])nccn2c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1nc2c([14*])nccn2c1=O', ['11', '14']], ['[11*... |
CC(C)[C@H](NC(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)C(=O)NO | {
"ESOL (logS)": -6.0921942,
"LogP": 0.6415000000000001,
"Molecular Weight": 442.266,
"QED": 0.4554359035245111
} | C17H20BrN3O6 | ['[4*][C@H](C(=O)NO)C(C)C', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21'] | [['[1*]C(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C(=O)NO)C(C)C', '[5*]N[5*]', ['4', '5']]] |
CCCOc1ccc(C(=O)NCCN2CCOCC2)cc1 | {
"ESOL (logS)": -7.4713118,
"LogP": 1.5373999999999997,
"Molecular Weight": 292.37899999999996,
"QED": 0.8280026983791515
} | C16H24N2O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CO[C@@]1(C(C)C)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@H]1O | {
"ESOL (logS)": -5.057023800000001,
"LogP": 3.111000000000002,
"Molecular Weight": 350.4990000000001,
"QED": 0.8029464934985285
} | C21H34O4 | ['[3*]OC', '[15*]C1([15*])C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@H]1O', '[8*]C(C)C'] | [['[3*]OC', '[15*]C1([15*])C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@H]1O', ['3', '4']], ['[8*]C(C)C', '[15*]C1([15*])C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@H]1O', ['8', '15']]] |
COc1cccc(C2NCCc3ccc(NC(C)=O)cc32)c1 | {
"ESOL (logS)": -5.3873750000000005,
"LogP": 2.888700000000001,
"Molecular Weight": 296.37,
"QED": 0.915421210952191
} | C18H20N2O2 | ['[3*]OC', '[16*]c1cccc(C2NCCc3ccc([16*])cc32)c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc(C2NCCc3ccc([16*])cc32)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(C2NCCc3ccc([16*])cc32)c1', ['5', '16']]] |
N#Cc1cccc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cccc(F)c2)c1 | {
"ESOL (logS)": -6.901815800000001,
"LogP": 4.389080000000002,
"Molecular Weight": 409.4670000000001,
"QED": 0.5412385421727985
} | C20H12FN3O2S2 | ['[16*]c1c(S(=O)(=O)c2cccc(C#N)c2)sc2ncc(N)cc12', '[16*]c1cccc(F)c1'] | [['[16*]c1c(S(=O)(=O)c2cccc(C#N)c2)sc2ncc(N)cc12', '[16*]c1cccc(F)c1', ['16', '16']]] |
Cc1ccccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1sccc1C | {
"ESOL (logS)": -9.446590200000003,
"LogP": 4.9833400000000045,
"Molecular Weight": 369.53000000000003,
"QED": 0.780254278942309
} | C22H27NO2S | ['[7*]=C(c1ccccc1C)c1sccc1C', '[4*]CCC=[7*]', '[5*]N1CCC[C@@H]([15*])C1', '[6*]C(=O)O'] | [['[4*]CCC=[7*]', '[5*]N1CCC[C@@H]([15*])C1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']], ['[7*]=C(c1ccccc1C)c1sccc1C', '[4*]CCC=[7*]', ['7', '7']]] |
CC(=O)N1C=Cc2ccccc2C1CC(=O)N=c1[nH]nc2ccccn12 | {
"ESOL (logS)": -4.437700599999999,
"LogP": 2.0538999999999996,
"Molecular Weight": 347.37800000000004,
"QED": 0.7700923560697897
} | C19H17N5O2 | ['[1*]C(C)=O', '[5*]N1C=Cc2ccccc2C1CC(=O)N=c1[nH]nc2ccccn12'] | [['[1*]C(C)=O', '[5*]N1C=Cc2ccccc2C1CC(=O)N=c1[nH]nc2ccccn12', ['1', '5']]] |
N#CC(C(=O)c1cc(F)ccc1F)c1cccs1 | {
"ESOL (logS)": -5.709581,
"LogP": 3.5163800000000016,
"Molecular Weight": 263.268,
"QED": 0.7948800422026701
} | C13H7F2NOS | ['[6*]C(=O)C([8*])C#N', '[16*]c1cc(F)ccc1F', '[14*]c1cccs1'] | [['[6*]C(=O)C([8*])C#N', '[16*]c1cc(F)ccc1F', ['6', '16']], ['[6*]C(=O)C([8*])C#N', '[14*]c1cccs1', ['8', '14']]] |
COc1nc(-c2c(C)ccc3[nH]nc(C)c23)nc2c1CN(c1cc(C(C)C)ccc1C)CC2 | {
"ESOL (logS)": -8.694901600000005,
"LogP": 5.639860000000005,
"Molecular Weight": 441.5790000000003,
"QED": 0.4438767460235989
} | C27H31N5O | ['[3*]OC', '[5*]N1CCc2nc([14*])nc([14*])c2C1', '[16*]c1c(C)ccc2[nH]nc(C)c12', '[16*]c1ccc(C)c([16*])c1', '[8*]C(C)C'] | [['[3*]OC', '[5*]N1CCc2nc([14*])nc([14*])c2C1', ['3', '14']], ['[5*]N1CCc2nc([14*])nc([14*])c2C1', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccc(C)c([16*])c1', ['8', '16']], ['[5*]N1CCc2nc([14*])nc([14*])c2C1', '[16*]c1c(C)ccc2[nH]nc(C)c12', ['14', '16']]] |
CC(=O)O.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)NCc2ccccc2)cc1 | {
"ESOL (logS)": -7.7037403,
"LogP": 2.0519700000000003,
"Molecular Weight": 439.51600000000013,
"QED": 0.344972367969047
} | C23H29N5O4 | ['CC(=O)O', '[16*]c1ccc(C(=N)N)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc(C(=N)N)cc1', [... |
C#CCNC(C)(C(=O)OC)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.0988916,
"LogP": 1.5757999999999999,
"Molecular Weight": 253.24799999999996,
"QED": 0.6536624140133938
} | C13H13F2NO2 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C(=O)C([4*])([8*])C', '[3*]OC', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C([4*])([8*])C', '[3*]OC', ['1', '3']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])([8*])C', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)C[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)... | {
"ESOL (logS)": -38.55570610000005,
"LogP": -3.5914499999999165,
"Molecular Weight": 2505.8579999999993,
"QED": 0.010025316865946961
} | C122H162FN35O23 | ['[13*][C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])CC(=O)N2CCCC[C@@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[4... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*][C@@H](CCCCN)C(=O)O', '[5*]N[5*]', ['4', '5']], [... |
O=C(O)C(C1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1 | {
"ESOL (logS)": -11.118403200000005,
"LogP": 6.059300000000006,
"Molecular Weight": 540.4910000000002,
"QED": 0.37300953411735943
} | C29H31Cl2N3O3 | ['[4*]C([8*])C(=O)O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)c(Cl)c1', '[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C([8*])C(=O)O', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)c(Cl)c1', ['7', '7']], ['[4*]C([8*])C(=O)O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12', ['15', '16']]] |
CC(=O)N1CCN(CCS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 | {
"ESOL (logS)": -6.017404400000001,
"LogP": 1.9312000000000002,
"Molecular Weight": 365.28200000000015,
"QED": 0.8183473917408686
} | C14H18Cl2N2O3S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[4*]CCS(=O)(=O)c1cc(Cl)ccc1Cl'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCS(=O)(=O)c1cc(Cl)ccc1Cl', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
CCn1cc(CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cn1 | {
"ESOL (logS)": -6.9231414000000004,
"LogP": 1.6319000000000001,
"Molecular Weight": 324.3620000000001,
"QED": 0.5938874861496667
} | C13H16N4O4S | ['[8*]CC', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc([N+](=O)[O-])c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc([N+](=O)[O-])c1', ['5', '12']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']]] |
CC(=O)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 | {
"ESOL (logS)": -3.8576264000000005,
"LogP": 1.4839999999999993,
"Molecular Weight": 322.3720000000001,
"QED": 0.7148606120930262
} | C17H18N6O | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1ncc2c([14*])ncnc21', ['5', '14']], ['[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccccc1', ['9', '16']]] |
CCCCCCCCCCCC(c1ccc(C)cc1)[N+](C)(C)C | {
"ESOL (logS)": -14.892956400000003,
"LogP": 6.663220000000008,
"Molecular Weight": 318.5690000000001,
"QED": 0.29830019984363737
} | C22H40N+ | ['[4*]C([8*])CCCCCCCCCCC', '[16*]c1ccc(C)cc1', '[5*][N+](C)(C)C'] | [['[4*]C([8*])CCCCCCCCCCC', '[5*][N+](C)(C)C', ['4', '5']], ['[4*]C([8*])CCCCCCCCCCC', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC[C@H](C)c1ccccc1NC(=O)Cc1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -7.9096046000000015,
"LogP": 4.1525000000000025,
"Molecular Weight": 325.4080000000001,
"QED": 0.8980219373164515
} | C20H23NO3 | ['[8*][C@@H](C)CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*][C@@H](C)CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
Cc1cc(NC(=O)c2ccn(C)c(=O)c2)ccc1Oc1cccnc1 | {
"ESOL (logS)": -6.457242200000001,
"LogP": 3.133320000000001,
"Molecular Weight": 335.36300000000006,
"QED": 0.7948335472537645
} | C19H17N3O3 | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1', ['6', '16']]] |
C=C(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1 | {
"ESOL (logS)": -7.381156800000002,
"LogP": 4.524180000000003,
"Molecular Weight": 332.40700000000015,
"QED": 0.863080226594318
} | C20H20N4O | ['[16*]c1ccc(C(=C)C)cc1C1=CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc(C#N)[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C(=C)C)cc1C1=CCCCC1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc(C#N)[nH]1', ['6', '14']]] |
Cn1nccc1-c1cc(Cl)c2nnn(-c3cccc(O)c3)c2c1 | {
"ESOL (logS)": -4.881105800000002,
"LogP": 3.1800000000000015,
"Molecular Weight": 325.75900000000007,
"QED": 0.6143099022198618
} | C16H12ClN5O | ['[14*]c1ccnn1C', '[9*]n1nnc2c(Cl)cc([16*])cc21', '[16*]c1cccc(O)c1'] | [['[9*]n1nnc2c(Cl)cc([16*])cc21', '[16*]c1cccc(O)c1', ['9', '16']], ['[14*]c1ccnn1C', '[9*]n1nnc2c(Cl)cc([16*])cc21', ['14', '16']]] |
Cc1ccc(C(=O)NCc2n[nH]c(=O)c3ccccc23)cc1 | {
"ESOL (logS)": -4.9103788,
"LogP": 2.1615199999999994,
"Molecular Weight": 293.3260000000001,
"QED": 0.7767833837505087
} | C17H15N3O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1n[nH]c(=O)c2ccccc12', ['8', '14']]] |
COCCN(C)c1ccc(N2CCCC2=O)cc1COc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)c(F)c1 | {
"ESOL (logS)": -15.568797600000005,
"LogP": 6.834200000000008,
"Molecular Weight": 614.718,
"QED": 0.1977345442416831
} | C35H39FN4O5 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])C', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1CCCC1=O', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[9*]n1c([14*])nc2cc([16*])ccc21', '[6*]C(=O)O', '[15*]C1CCCCC1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['[4*]C[8*]', '[... |
O=C(Nc1ccnc(Cl)c1)c1ccc2nc(N3CCCC3)sc2c1 | {
"ESOL (logS)": -6.533130800000002,
"LogP": 4.197200000000002,
"Molecular Weight": 358.8540000000002,
"QED": 0.7128137448012103
} | C17H15ClN4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccnc(Cl)c1', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccnc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2s1', ['6', '16']]] |
Cc1nc(C)c(C(=O)NCC(=O)NCCc2ccccc2)s1 | {
"ESOL (logS)": -7.016609999999999,
"LogP": 1.8486399999999994,
"Molecular Weight": 317.414,
"QED": 0.8539418083941914
} | C16H19N3O2S | ['[14*]c1sc(C)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[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', '[14*]c1sc(C)nc1C', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(OC)c(CO)c3)c2C1=O | {
"ESOL (logS)": -7.517510800000002,
"LogP": 2.645200000000001,
"Molecular Weight": 468.55400000000026,
"QED": 0.71546070574665
} | C25H32N4O5 | ['[8*]CC', '[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O', '[5*]N1CC2CCC(C1)O2', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[8*]CO'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CC2CCC(C1)O2', '[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O', ['5', '14']], ['[8*]CC', '[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O', ['8', '10']], ['[8*]CO', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O', '[16*]... |
CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(C(F)(F)F)c2)cc1 | {
"ESOL (logS)": -13.344144800000006,
"LogP": 7.245200000000007,
"Molecular Weight": 529.6240000000003,
"QED": 0.2871242713940405
} | C29H30F3NO3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC1c2ccc([16*])cc2CCN1C(=S)c1cccc([16*])c1', '[3*]O[3*]', '[4*]C(C)C', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC1c2ccc([16*])cc2CCN1C(=S)c1cccc([16*])c1', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[4*]CC1c2ccc([16*])cc2CCN1C(=S)c1cccc([16*])c1... |
COc1ccc(-n2cnnc2SCc2nc(C)c(C)s2)cn1 | {
"ESOL (logS)": -6.992360600000001,
"LogP": 3.0365400000000013,
"Molecular Weight": 333.442,
"QED": 0.6687271545602517
} | C14H15N5OS2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nc(C)c(C)s1'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nc(C)c(C)s1', ['8', '14']], ['[9*]n1cnnc1[14*]', '[14*]c1ccc([16*])cn1', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
O=c1[nH]c2ccc(-c3cnsc3)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1 | {
"ESOL (logS)": -8.780600400000004,
"LogP": 5.7858000000000045,
"Molecular Weight": 440.5720000000003,
"QED": 0.3719558797738568
} | C26H24N4OS | ['[16*]c1ccc2[nH]c(=O)c([16*])cc2c1', '[16*]c1cnsc1', '[14*]c1cc2cc([16*])ccc2[nH]1', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['8', '16']], ['[14*]c1cc2cc([16*])ccc2[nH]1', '[16*]c1ccc2[nH]c(=O)c([16*])cc2c1', ['14', '16']], ['[16*]c1ccc2[nH]c(=O)c([16*])cc2c1', '[16*]c1cnsc1', ['16', '16']]] |
c1ccc(-c2nc(CN3CCN(c4ccccn4)CC3)c[nH]2)cc1 | {
"ESOL (logS)": -6.210511400000001,
"LogP": 2.7939000000000007,
"Molecular Weight": 319.41200000000003,
"QED": 0.8031865503123741
} | C19H21N5 | ['[16*]c1ccccc1', '[14*]c1c[nH]c([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cccc(C2CCCN2Cc2cnc(C(C)(C)C)s2)n1 | {
"ESOL (logS)": -6.575118800000002,
"LogP": 4.481120000000004,
"Molecular Weight": 315.486,
"QED": 0.8358988638788797
} | C18H25N3S | ['[14*]c1cccc(C)n1', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[8*]C(C)(C)C'] | [['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1cnc([14*])s1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cccc(C)n1', ['13', '14']]] |
CN(C)c1nccc(N2CCO[C@H]3CN(Cc4nccn4C)C[C@H]32)n1 | {
"ESOL (logS)": -4.6316880000000005,
"LogP": 0.36570000000000036,
"Molecular Weight": 343.435,
"QED": 0.7944679661577069
} | C17H25N7O | ['[5*]N(C)C', '[14*]c1ccnc([14*])n1', '[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', '[4*]C[8*]', '[14*]c1nccn1C'] | [['[4*]C[8*]', '[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', ['4', '5']], ['[5*]N(C)C', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']]] |
O=C(Nc1ccc2nc(Cc3ccccc3F)[nH]c2c1)c1ccoc1 | {
"ESOL (logS)": -7.156098600000001,
"LogP": 4.138100000000002,
"Molecular Weight": 335.338,
"QED": 0.5887169172239064
} | C19H14FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2[nH]1', '[8*]C[8*]', '[16*]c1ccccc1F', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[8*]C[8*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=C(/C=C/c1ccc(OCc2cn(Cc3ccccc3Br)nn2)cc1)c1ccc(Br)cc1 | {
"ESOL (logS)": -12.845869800000003,
"LogP": 6.326500000000005,
"Molecular Weight": 553.2540000000001,
"QED": 0.18928771376193904
} | C25H19Br2N3O2 | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccccc1Br', '[16*]c1ccc(Br)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', ... |
COC(=O)c1c(NC(C)=O)sc2c1CCN(C(C)=O)C2 | {
"ESOL (logS)": -3.6419086000000007,
"LogP": 1.3977000000000002,
"Molecular Weight": 296.34800000000007,
"QED": 0.8369876234149842
} | C13H16N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCc2c(sc([14*])c2[16*])C1', '[5*]N[5*]', '[1*]C(C)=O', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['6', '16']]] |
C/N=C(\N)NCCCc1nccs1.I | {
"ESOL (logS)": -5.2659974,
"LogP": 1.2278000000000002,
"Molecular Weight": 326.207,
"QED": 0.3785764158495329
} | C8H15IN4S | ['[5*]N/C(N)=N/C', '[4*]CCC[8*]', '[14*]c1nccs1', 'I'] | [['[4*]CCC[8*]', '[5*]N/C(N)=N/C', ['4', '5']], ['[4*]CCC[8*]', '[14*]c1nccs1', ['8', '14']]] |
COc1c(F)cc(NC(=O)c2cccc3c2OCCO3)cc1F | {
"ESOL (logS)": -5.609976800000001,
"LogP": 2.996900000000001,
"Molecular Weight": 321.27900000000005,
"QED": 0.9440618215743793
} | C16H13F2NO4 | ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2c1OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(F)c([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OCCO2', ['6', '16']]] |
COC(=O)CN(Cc1cnc(-c2ccccn2)s1)C1CCCC1 | {
"ESOL (logS)": -7.906235200000002,
"LogP": 3.122700000000002,
"Molecular Weight": 331.4410000000002,
"QED": 0.7613224853505665
} | C17H21N3O2S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[14*]c1ccccn1', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[14*]c1ccccn1', ['14', '14']]] |
CC(C)NC(=O)COc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -5.8652505999999995,
"LogP": 2.6088000000000005,
"Molecular Weight": 261.24299999999994,
"QED": 0.9043391544098618
} | C12H14F3NO2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[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*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(C)n1cc(C(=O)NC(C)C)c(=O)c2c(N)cccc21 | {
"ESOL (logS)": -5.969145,
"LogP": 2.6929000000000007,
"Molecular Weight": 301.39,
"QED": 0.8523541902958345
} | C17H23N3O2 | ['[8*]C(C)CC', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['6', '16']], ['[8*]C(C)CC', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['8', '9']]] |
Cc1c(C(=O)N(CCO)C(C)C)oc2ccccc12 | {
"ESOL (logS)": -5.784185800000001,
"LogP": 2.5841200000000004,
"Molecular Weight": 261.321,
"QED": 0.919959701701212
} | C15H19NO3 | ['[14*]c1oc2ccccc2c1C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1C', ['6', '14']]] |
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1 | {
"ESOL (logS)": -8.4794502,
"LogP": 2.828000000000001,
"Molecular Weight": 366.4210000000001,
"QED": 0.6621176234986874
} | C20H22N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C[8*]', '[16*]c1cnc(N)nc1N', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8... |
Cl.Cl.NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -26.4566456,
"LogP": 3.6621000000000077,
"Molecular Weight": 889.9229999999999,
"QED": 0.05155933852338287
} | C43H62Cl2N8O8 | ['Cl', 'Cl', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4... |
COc1ccccc1C1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CCCN(C)C | {
"ESOL (logS)": -9.925275400000004,
"LogP": 2.9964000000000013,
"Molecular Weight": 452.50700000000035,
"QED": 0.6162048146043996
} | C25H28N2O6 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc2c(c1)OCCO2', '[4*]CCC[8*]', '[5*]N(C)C'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[8*]', '[5*]N(C)C', ['4', '5']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[4*]CCC[8*]', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', ['8', '10']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccccc1[16*]', ['13', '16']]] |
O=C(NCCCN1CCOCC1)c1ccc(Cl)s1 | {
"ESOL (logS)": -6.168328000000001,
"LogP": 1.8536000000000001,
"Molecular Weight": 288.8,
"QED": 0.8410361213261582
} | C12H17ClN2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[14*]c1ccc(Cl)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)s1', ['6', '14']]] |
COc1ccccc1Nc1nc(NCCO)c2ccccc2n1.Cl | {
"ESOL (logS)": -7.857311600000001,
"LogP": 3.2080000000000015,
"Molecular Weight": 346.81800000000004,
"QED": 0.635753379886736
} | C17H19ClN4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', '[5*]N[5*]', '[4*]CCO', 'Cl'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
COc1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)[nH]n2)c(OC)c1 | {
"ESOL (logS)": -7.6490187,
"LogP": 2.6515700000000004,
"Molecular Weight": 380.40800000000013,
"QED": 0.32912909909099375
} | C19H20N6O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccc([16*])cc1', '[5*]NC(=N)N', '[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']], ['[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', ... |
Cc1ccc(CNC(=O)Cn2ccccc2=O)c(Oc2ccccc2)c1 | {
"ESOL (logS)": -8.167307000000001,
"LogP": 3.2654200000000024,
"Molecular Weight": 348.4020000000001,
"QED": 0.7436953007350616
} | C21H20N2O3 | ['[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
CC1(O)CCN(C(=O)CCO)CC1Cc1ccccc1 | {
"ESOL (logS)": -4.9525868,
"LogP": 1.2109999999999996,
"Molecular Weight": 277.364,
"QED": 0.8694376404839826
} | C16H23NO3 | ['[5*]N1CCC(C)(O)C([15*])C1', '[1*]C(=O)CCO', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCO', '[5*]N1CCC(C)(O)C([15*])C1', ['1', '5']], ['[8*]C[8*]', '[5*]N1CCC(C)(O)C([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccsc2)cc1 | {
"ESOL (logS)": -8.450204800000002,
"LogP": 4.727180000000004,
"Molecular Weight": 375.497,
"QED": 0.7004866483874291
} | C22H21N3OS | ['[16*]c1ccc(C#N)cc1', '[14*]c1ncc([16*])cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCNCC1', '[16*]c1ccsc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc([16*])cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[15*]C1CCNCC1', ['8', '15']], ['[14*]c1ncc([16*])cc1[16*]', '[16*]c1ccsc1', ['14', '16']], ['[16*]c1ccc(C#N)cc1', '[14*]c1ncc([16*])cc1[16*]', ['16', '16']]] |
O=C(CSc1ccc(Cl)cc1)NC1CCC(O)CC1 | {
"ESOL (logS)": -6.1255366,
"LogP": 2.851800000000001,
"Molecular Weight": 299.82300000000004,
"QED": 0.8406469483019797
} | C14H18ClNO2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[15*]C1CCC(O)CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
C=C(CCC(C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C | {
"ESOL (logS)": -12.367561600000005,
"LogP": 7.107400000000008,
"Molecular Weight": 526.7580000000004,
"QED": 0.27281778725231676
} | C33H50O5 | ['[8*]C(CCC(=C)C(C)C)C(=O)O', '[15*][C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([15*])[C@H](O)C[C@@]4(C)C3=CC[C@H]2C1(C)C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([15*])[C@H](O)C[C@@]4(C)C3=CC[C@H]2C1(C)C', ['3', '15']], ['[8*]C(CCC(=C)C(C)C)C(=O)O', '[15*][C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([15*])[C@H](O)C[C@@]4(C)C3=CC[C@H]2C1(C)C', ['8', '15']]] |
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.O=C([O-])C(F)(F)F | {
"ESOL (logS)": -6.980170800000002,
"LogP": 2.6834000000000007,
"Molecular Weight": 465.4240000000002,
"QED": 0.5515726453386238
} | C23H22F3NO6 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1cc3ccc([16*])c([16*])c3c[n+]1CC2', '[3*]OC', '[3*]OC', '[3*]OC', 'O=C([O-])C(F)(F)F'] | [['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1cc3ccc([16*])c([16*])c3c[n+]1CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1cc3ccc([16*])c([16*])c3c[n+]1CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1cc3ccc([16*])c([16*])c3c[n+]1CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1cc3ccc([16*])c([16*])c3c[n+]... |
COc1ccc(CN2CCN(C(c3ccccc3)C(OC(C)=O)c3ccccc3)CC2)cc1.Cl | {
"ESOL (logS)": -11.739012200000005,
"LogP": 5.280300000000007,
"Molecular Weight": 481.03600000000023,
"QED": 0.4101665972523715
} | C28H33ClN2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C([8*])C([4*])[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(C)=O', '[16*]c1ccccc1', 'Cl'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C([4*])[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])... |
C[S+]([O-])c1nncn1CCCOc1ccc(C#N)cc1 | {
"ESOL (logS)": -6.538613999999999,
"LogP": 1.35628,
"Molecular Weight": 290.34799999999996,
"QED": 0.5918507050330742
} | C13H14N4O2S | ['[9*]n1cnnc1[S+](C)[O-]', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CCC[8*]', '[9*]n1cnnc1[S+](C)[O-]', ['8', '9']]] |
Cc1nc2cc(C(=O)N3CC(C)C(C)(O)C3)ccc2[nH]1 | {
"ESOL (logS)": -3.0246417999999995,
"LogP": 1.7142199999999999,
"Molecular Weight": 273.33599999999996,
"QED": 0.8308171794853095
} | C15H19N3O2 | ['[16*]c1ccc2[nH]c(C)nc2c1', '[1*]C([6*])=O', '[5*]N1CC(C)C(C)(O)C1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)C(C)(O)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]c(C)nc2c1', ['6', '16']]] |
Cc1ccn(C(C)CC(=O)Nc2cccc(Cl)c2)n1 | {
"ESOL (logS)": -6.421954600000001,
"LogP": 3.4347200000000013,
"Molecular Weight": 277.755,
"QED": 0.9305312885688336
} | C14H16ClN3O | ['[9*]n1ccc(C)n1', '[1*]C(=O)CC([8*])C', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)CC([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C(=O)CC([8*])C', '[9*]n1ccc(C)n1', ['8', '9']]] |
O=C(c1ccc(Cl)cc1)C1CCCN(C2CCN(CCc3ccccc3)CC2)C1 | {
"ESOL (logS)": -9.743465800000003,
"LogP": 4.941800000000004,
"Molecular Weight": 410.9890000000002,
"QED": 0.6297983325243118
} | C25H31ClN2O | ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[5*]N1CCCC([15*])C1', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1n[nH]c(C(=O)N(C)CCC(C)C)c1Br | {
"ESOL (logS)": -6.0259654000000005,
"LogP": 2.598720000000001,
"Molecular Weight": 288.18899999999996,
"QED": 0.9254310366744063
} | C11H18BrN3O | ['[14*]c1[nH]nc(C)c1Br', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]nc(C)c1Br', ['6', '14']]] |
COc1ccc(NC(=O)c2ccc(Cl)c(N)c2)cn1 | {
"ESOL (logS)": -5.0100112,
"LogP": 2.5781,
"Molecular Weight": 277.711,
"QED": 0.8455073873251638
} | C13H12ClN3O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1', ['6', '16']]] |
COc1ccc(-c2noc(NCc3cccnc3)n2)cc1 | {
"ESOL (logS)": -6.562227600000001,
"LogP": 2.752300000000001,
"Molecular Weight": 282.303,
"QED": 0.7753599323921951
} | C15H14N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1noc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(CCc1nc(-c2cccs2)no1)Nc1cccc(O)c1 | {
"ESOL (logS)": -6.9044448,
"LogP": 3.075000000000001,
"Molecular Weight": 315.35400000000004,
"QED": 0.7551250685373024
} | C15H13N3O3S | ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC(N)=O | {
"ESOL (logS)": -9.131271800000002,
"LogP": 1.3342200000000004,
"Molecular Weight": 503.98600000000044,
"QED": 0.552292624906117
} | C19H22ClN3O7S2 | ['[12*]S(=O)(=O)c1cc([16*])c(C)cc1Cl', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCOCC1', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1cc([16*])c(C)cc1Cl', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])c(C)cc1Cl', ['5', '12']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
COc1cc(C2CC(c3ccc(O)cc3O)=NN2C(=S)Nc2ccccc2OC)ccc1O | {
"ESOL (logS)": -8.452573200000003,
"LogP": 4.368700000000002,
"Molecular Weight": 465.5310000000002,
"QED": 0.4117938144756303
} | C24H23N3O5S | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[5*]NC(=S)N1N=C(c2ccc(O)cc2O)CC1[13*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]NC(=S)N1N=C(c2ccc(O)cc2O)CC1[13*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]NC(=S)N1N=C(c2ccc(O)cc2O)CC1[13*]', '[16*]c1ccc(O)c([16*])c1', ['13', '16']]] |
COc1ccccc1NC(=O)CN1CCN(C(=O)C2CCCO2)CC1 | {
"ESOL (logS)": -5.900820000000001,
"LogP": 0.9568999999999994,
"Molecular Weight": 347.4150000000002,
"QED": 0.8589480491312288
} | C18H25N3O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C | {
"ESOL (logS)": -12.298675200000005,
"LogP": 0.07560000000000522,
"Molecular Weight": 458.5560000000002,
"QED": 0.21084159573798048
} | C21H38N4O7 | ['[1*]C(=O)[C@@H](N)[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*])CC(=O)O', '[5*]N[5*]', '[4*][C@H](C(=O)O)C(C)C'] | [['[1*]C(=O)[C@@H](N)[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C(=O)O)C(C)C'... |
CCc1ccccc1OC(=O)Cn1c(=O)[nH]c2ccccc2c1=O | {
"ESOL (logS)": -5.585297199999999,
"LogP": 1.8577999999999997,
"Molecular Weight": 324.336,
"QED": 0.5865359373666408
} | C18H16N2O4 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)c1csc(NC(=O)CNC(=O)OC(C)(C)C)n1 | {
"ESOL (logS)": -5.913966200000001,
"LogP": 2.729700000000001,
"Molecular Weight": 299.396,
"QED": 0.8954962939559888
} | C13H21N3O3S | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14'... |
O=C(NCCc1csc2nc(-c3ccccc3F)nn12)c1ccccc1C(F)(F)F | {
"ESOL (logS)": -8.727957600000002,
"LogP": 4.588200000000002,
"Molecular Weight": 434.41800000000006,
"QED": 0.46774622200264887
} | C20H14F4N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2scc([14*])n2n1', '[16*]c1ccccc1F', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[14*]c1nc2scc([14*])n2n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1nc2scc([14*])n2n1', '[16*]c1ccccc1F', ['14', '16']]] |
NC(=O)c1csc(C(=O)N(CC2CCC2)c2ccccc2)c1 | {
"ESOL (logS)": -7.300499000000002,
"LogP": 3.2939000000000025,
"Molecular Weight": 314.40999999999997,
"QED": 0.9201002214267009
} | C17H18N2O2S | ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
CCOc1ccc2nc(SCC(=O)c3ccccc3)sc2c1 | {
"ESOL (logS)": -8.934665200000001,
"LogP": 4.670000000000003,
"Molecular Weight": 329.446,
"QED": 0.4864947361338186
} | C17H15NO2S2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2s1', ['11', '14']]] |
Cn1cc(-c2ccccc2NC(=O)c2ccco2)cn1 | {
"ESOL (logS)": -5.2345976,
"LogP": 2.9324000000000003,
"Molecular Weight": 267.28799999999995,
"QED": 0.7932996344361918
} | C15H13N3O2 | ['[16*]c1cnn(C)c1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[16*]c1cnn(C)c1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
Oc1ccc(-c2cc(-c3ccccc3Cl)c3c(n2)-c2ccccc2C3)cc1 | {
"ESOL (logS)": -7.4129302000000035,
"LogP": 6.345800000000005,
"Molecular Weight": 369.8510000000001,
"QED": 0.3932078566162296
} | C24H16ClNO | ['[16*]c1ccc(O)cc1', '[14*]c1cc([16*])c2c(n1)-c1ccccc1C2', '[16*]c1ccccc1Cl'] | [['[14*]c1cc([16*])c2c(n1)-c1ccccc1C2', '[16*]c1ccc(O)cc1', ['14', '16']], ['[14*]c1cc([16*])c2c(n1)-c1ccccc1C2', '[16*]c1ccccc1Cl', ['16', '16']]] |
CCN(CCNC(=O)CCCn1nc(C)n2c(cc3sccc32)c1=O)c1ccccc1 | {
"ESOL (logS)": -10.853400400000002,
"LogP": 3.442020000000002,
"Molecular Weight": 437.56900000000013,
"QED": 0.4354275485392474
} | C23H27N5O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[9*]n1nc(C)n2c(cc3sccc32)c1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[9*]n1nc(C)n2c(cc3sccc32)c1=O', ['8', '9']]] |
COc1ccc(-c2cc(C(=O)N(C)C(C)c3ccncc3)[nH]n2)cc1 | {
"ESOL (logS)": -7.383154,
"LogP": 3.3135000000000012,
"Molecular Weight": 336.395,
"QED": 0.7757621367102296
} | C19H20N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3c2=O)cc1OC | {
"ESOL (logS)": -11.611258400000004,
"LogP": 2.797200000000001,
"Molecular Weight": 548.5520000000004,
"QED": 0.3062219166348101
} | C28H28N4O8 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1nc([14*])c2ccccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1',... |
CC(C)c1ccccc1C(=O)N(C1CCC1)[C@H]1CCNC1 | {
"ESOL (logS)": -6.3727558,
"LogP": 3.1666000000000016,
"Molecular Weight": 286.4189999999999,
"QED": 0.921811606529877
} | C18H26N2O | ['[8*]C(C)C', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[15*]C1CCC1', '[15*][C@H]1CCNC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*][C@H]1CCNC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cl.N[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.615735600000002,
"LogP": 4.631300000000003,
"Molecular Weight": 401.29300000000006,
"QED": 0.612591707560107
} | C21H18Cl2N2O2 | ['Cl', '[1*]C(=O)[C@@H]([8*])N', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([8*])N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)[C@@H]([8*])N', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccccc1CN1CCN(Cc2cccc3nonc23)CC1CCO | {
"ESOL (logS)": -9.385133200000002,
"LogP": 2.690300000000001,
"Molecular Weight": 396.49100000000016,
"QED": 0.6273723656097207
} | C22H28N4O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', '[4*]C[8*]', '[16*]c1cccc2nonc12', '[8*]CCO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[8*]CCO', '[5*]N1CCN([5*])C([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '... |
Cc1ccc(C(=O)NCCCn2ccc3cccnc32)cc1C | {
"ESOL (logS)": -7.370002600000002,
"LogP": 3.4732400000000023,
"Molecular Weight": 307.3970000000001,
"QED": 0.7336566289015924
} | C19H21N3O | ['[16*]c1ccc(C)c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccc2cccnc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1ccc2cccnc21', ['8', '9']]] |
c1ccc(CSc2nnc(-c3ccc4[nH]cnc4c3)o2)nc1 | {
"ESOL (logS)": -6.335120800000001,
"LogP": 3.300200000000001,
"Molecular Weight": 309.35400000000004,
"QED": 0.5825461855610501
} | C15H11N5OS | ['[14*]c1ccccn1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc2[nH]cnc2c1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc2[nH]cnc2c1', ['14', '16']]] |
CCC(C)NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 | {
"ESOL (logS)": -5.343342200000001,
"LogP": 2.651200000000001,
"Molecular Weight": 313.4010000000002,
"QED": 0.9472163884319856
} | C18H23N3O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(=O)n3c(nc2c1)CCCCC3'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(=O)n3c(nc2c1)CCCCC3', ['6', '16']]] |
COC(=O)C1(NCc2nnc(C(C)C)o2)CCCC1 | {
"ESOL (logS)": -5.849531799999999,
"LogP": 1.7683999999999995,
"Molecular Weight": 267.329,
"QED": 0.8191777881244097
} | C13H21N3O3 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C(C)C', '[14*]c1nnc([14*])o1', ['8', '14']]] |
CC(=O)NCCCSc1nnc(C2CC2)n1C | {
"ESOL (logS)": -6.2868298,
"LogP": 1.3108,
"Molecular Weight": 254.35899999999998,
"QED": 0.6140326028976608
} | C11H18N4OS | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CCC[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C1CC1', ['14', '15']]] |
CN(Cc1cc(-c2ccncc2)no1)Cc1ncccc1F | {
"ESOL (logS)": -6.888291200000001,
"LogP": 2.902700000000001,
"Molecular Weight": 298.32099999999997,
"QED": 0.724665354415159
} | C16H15FN4O | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccncc1', '[4*]C[8*]', '[14*]c1ncccc1F'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ncccc1F', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1csc(C(C#N)C(=O)CN(C)S(=O)(=O)c2ccccc2)n1 | {
"ESOL (logS)": -7.2780644,
"LogP": 1.9485000000000001,
"Molecular Weight": 349.43700000000007,
"QED": 0.7947342028583587
} | C15H15N3O3S2 | ['[14*]c1nc(C)cs1', '[4*]CC(=O)C([8*])C#N', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]CC(=O)C([8*])C#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]CC(=O)C([8*])C#N', '[14*]c1nc(C)cs1', ['8', '14']]] |
CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)[O-])C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O.C[C@]1(Cn2ccnn2)C(C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+].[Na+] | {
"ESOL (logS)": -4.087621799999988,
"LogP": -10.424900000000019,
"Molecular Weight": 861.824,
"QED": 0.13454661599592066
} | C33H37N9Na2O12S2 | ['[8*]CC', '[10*]N1CCN([10*])C(=O)C1=O', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[13*][C@@H]1N2C(=O)[C@@H]([15*])[C@H]2SC1(C)C', '[6*]C(=O)[O-]', '[16*]c1ccccc1', '[13*]C1N2C(=O)C[C@H]2S(=O)(=O)[C@]1([13*])C', '[8*]C[8*]', '[9*]n1ccnn1', '[6*]C(=O)[O-]', '[Na+]', '[Na+]'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[10*]N1CCN([10*])C(=O)C1=O', ['1', '10']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1N2C(=O)[C@@H]([15*])[C@H]2SC1(C)C', ['5', '15']], ['[6*]C(=O)[O-]', '[13*][C@@H]1N2C... |
Cc1ccc2[nH]c(C3CCCN(C(S)=Nc4cccc(C)c4C)C3)nc2c1 | {
"ESOL (logS)": -6.732566800000004,
"LogP": 5.285060000000004,
"Molecular Weight": 378.5450000000002,
"QED": 0.361672985755982
} | C22H26N4S | ['[14*]c1nc2cc(C)ccc2[nH]1', '[15*]C1CCCN(C(S)=Nc2cccc(C)c2C)C1'] | [['[14*]c1nc2cc(C)ccc2[nH]1', '[15*]C1CCCN(C(S)=Nc2cccc(C)c2C)C1', ['14', '15']]] |
Cc1cccc(C#C[C@]23CCC[C@](NC(=O)c4ccccn4)(CC2)C3)n1 | {
"ESOL (logS)": -5.503262800000002,
"LogP": 3.6595200000000023,
"Molecular Weight": 345.4460000000001,
"QED": 0.8452904876296764
} | C22H23N3O | ['[15*][C@@]12CCC[C@@](C#Cc3cccc(C)n3)(CC1)C2', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@]12CCC[C@@](C#Cc3cccc(C)n3)(CC1)C2', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
COCCNC(=O)C(N)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -4.7540249999999995,
"LogP": 0.17769999999999958,
"Molecular Weight": 252.26999999999995,
"QED": 0.730267469453888
} | C12H16N2O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C([8*])N', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CC(C)C(O)c1ccc2c(c1)CN(S(C)(=O)=O)CC2 | {
"ESOL (logS)": -4.6200676000000005,
"LogP": 1.6937,
"Molecular Weight": 283.39300000000003,
"QED": 0.9181989199000165
} | C14H21NO3S | ['[8*]C(O)C(C)C', '[5*]N1CCc2ccc([16*])cc2C1', '[12*]S(C)(=O)=O'] | [['[5*]N1CCc2ccc([16*])cc2C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[8*]C(O)C(C)C', '[5*]N1CCc2ccc([16*])cc2C1', ['8', '16']]] |
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