smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCc1nc(-c2ccc(C(=O)Nc3c(C)noc3CC)cc2)n[nH]1 | {
"ESOL (logS)": -7.076795000000001,
"LogP": 3.145220000000001,
"Molecular Weight": 325.37199999999996,
"QED": 0.7508722577341461
} | C17H19N5O2 | ['[8*]CC', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1onc(C)c1[16*]', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
c1ccc(NCc2c[nH]cn2)cc1 | {
"ESOL (logS)": -4.143691799999999,
"LogP": 2.0218,
"Molecular Weight": 173.21900000000002,
"QED": 0.7450987408163452
} | C10H11N3 | ['[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1c[nH]cn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1c[nH]cn1', ['8', '14']]] |
O=C(NCc1cn2cc(Br)ccc2n1)c1cnn[nH]1 | {
"ESOL (logS)": -4.310342599999999,
"LogP": 1.1449,
"Molecular Weight": 321.138,
"QED": 0.7572496361630772
} | C11H9BrN6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cn2cc(Br)ccc2n1', '[14*]c1cnn[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnn[nH]1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cn2cc(Br)ccc2n1', ['8', '14']]] |
CC(=O)NCC1Cn2c(cc3ccc(C(=O)Nc4nccs4)cc32)C(=O)N1 | {
"ESOL (logS)": -5.5901506,
"LogP": 1.598199999999999,
"Molecular Weight": 383.4330000000001,
"QED": 0.6362885012948164
} | C18H17N5O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cn2c(cc3ccc([16*])cc32)C(=O)N1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1Cn2c(cc3ccc([16*])cc32)C(=O)N1', ['6', '16']], ['[4*]C[8*]', '[13*]C1Cn2c(cc3ccc([16*])cc32)C(=O)N1', ['8', '13']]] |
CCC(=O)NC(C)c1nc(-c2ccc(OC)cc2)no1 | {
"ESOL (logS)": -6.3203216,
"LogP": 2.3324,
"Molecular Weight": 275.308,
"QED": 0.9057703509493975
} | C14H17N3O3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(CCNC(=O)c1ccco1)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1 | {
"ESOL (logS)": -7.9995102,
"LogP": 2.5985000000000005,
"Molecular Weight": 410.3960000000001,
"QED": 0.7645570314942653
} | C19H21F3N4O3 | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]C(F)(F)F', '[14*... |
O=C(NCCn1nc(-n2cccn2)ccc1=O)c1ccccc1F | {
"ESOL (logS)": -5.7361808,
"LogP": 0.9980999999999987,
"Molecular Weight": 327.3190000000001,
"QED": 0.7577967860258481
} | C16H14FN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1nc([14*])ccc1=O', '[9*]n1cccn1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]CC[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1cccn1', '[9*]n1nc([14*])ccc1=O', ['9', '14']]] |
N#CCCN(CCC(F)(F)F)C(=O)Cc1cccc(Cl)c1 | {
"ESOL (logS)": -8.3777246,
"LogP": 3.577180000000002,
"Molecular Weight": 318.726,
"QED": 0.8044263664083084
} | C14H14ClF3N2O | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[4*]CCC(F)(F)F', '[1*]C(=O)C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC(C)CN(CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)CC(C)C | {
"ESOL (logS)": -12.871431000000001,
"LogP": 2.3168000000000015,
"Molecular Weight": 508.68500000000034,
"QED": 0.43524312724234554
} | C25H40N4O5S | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc21', '[5*]N1CCCC1', '[4*]CC(C)C'] | [['[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc21', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCCC1', '[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc2... |
COC1(C)CC(NC(=O)N(C)Cc2c(C)noc2C)C1(C)C | {
"ESOL (logS)": -6.0492992,
"LogP": 2.6364400000000003,
"Molecular Weight": 309.41,
"QED": 0.9281541764889428
} | C16H27N3O3 | ['[3*]OC', '[15*]C1CC([15*])(C)C1(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[15*]C1CC([15*])(C)C1(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC([15*])(C)C1(C)C', ['5', '15']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1ccccc1N1CCN(CCCCCN2C(=O)N(Cc3ccccc3)C(=O)C2(C)C)CC1 | {
"ESOL (logS)": -12.542764400000003,
"LogP": 4.230500000000004,
"Molecular Weight": 478.6370000000002,
"QED": 0.3778821090363529
} | C28H38N4O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCCCC[8*]', '[10*]N1C(=O)N([10*])C(C)(C)C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CCCCC[8*]', '[10*]N1C(=O)N([10*])C(C)(C)C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])C(C)(C)C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1',... |
Cc1cccc(NC(=O)c2cc3c(cn2)OCC3)c1 | {
"ESOL (logS)": -4.2562404,
"LogP": 2.5772200000000005,
"Molecular Weight": 254.289,
"QED": 0.8957286171046985
} | C15H14N2O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(cn1)OCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2c(cn1)OCC2', ['6', '14']]] |
Cn1cc2c(nc(NC(=O)Nc3cc[n+](C)cc3)n3nc(-c4ccco4)nc23)n1.[I-] | {
"ESOL (logS)": -3.8156092000000013,
"LogP": -1.2564999999999988,
"Molecular Weight": 517.2910000000002,
"QED": 0.22810971018020745
} | C18H16IN9O2 | ['[14*]c1nc2c3cn(C)nc3nc([14*])n2n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc[n+](C)cc1', '[14*]c1ccco1', '[I-]'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c3cn(C)nc3nc([14*])n2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc[n+](C)cc1', ['5', '16']], ['[14*]c1nc2c3cn(C)nc3nc([14*])n2n1', '[14*]c1ccco1', ['14', '14']]] |
COC(=O)NC(CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccccc1 | {
"ESOL (logS)": -8.701677200000002,
"LogP": 3.465720000000002,
"Molecular Weight": 435.52800000000013,
"QED": 0.6404532647661054
} | C24H29N5O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[9*]n1c(C)nc2cnccc21', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1c(C)nc2cnccc21', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)CC([4*]... |
O=C(COc1ccccn1)Nc1ccc(F)cc1F | {
"ESOL (logS)": -5.6719311999999995,
"LogP": 2.3773,
"Molecular Weight": 264.231,
"QED": 0.9219536885994566
} | C13H10F2N2O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']]] |
N#Cc1cnn2c3cc(nc12)N1C[C@H](C[C@H]1CO)OCCCCOc1cc(cc2c1NC(=O)CC2)N3 | {
"ESOL (logS)": -4.242713600000002,
"LogP": 2.3580799999999993,
"Molecular Weight": 489.5360000000004,
"QED": 0.4703144175000822
} | C25H27N7O4 | ['[13*][C@@H]1C[C@H]2CN1c1cc(n3ncc(C#N)c3n1)Nc1cc3c(c(c1)OCCCCO2)NC(=O)CC3', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1C[C@H]2CN1c1cc(n3ncc(C#N)c3n1)Nc1cc3c(c(c1)OCCCCO2)NC(=O)CC3', ['8', '13']]] |
Nc1nc(O)c2ncn([C@H]3O[C@@H](CO)C=C3F)c2n1 | {
"ESOL (logS)": -2.1607999999999996,
"LogP": -0.1428000000000001,
"Molecular Weight": 267.21999999999997,
"QED": 0.6921019679955185
} | C10H10FN5O3 | ['[9*]n1cnc2c(O)nc(N)nc21', '[13*][C@H]1C=C(F)[C@@H]([13*])O1', '[8*]CO'] | [['[8*]CO', '[13*][C@H]1C=C(F)[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cnc2c(O)nc(N)nc21', '[13*][C@H]1C=C(F)[C@@H]([13*])O1', ['9', '13']]] |
CC(C)N(Cc1ccco1)C(=O)c1cc2cc(F)ccc2[nH]1 | {
"ESOL (logS)": -6.953068600000002,
"LogP": 3.9508000000000028,
"Molecular Weight": 300.33299999999997,
"QED": 0.7927869409966237
} | C17H17FN2O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C([6*])=O', '[14*]c1cc2cc(F)ccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc(F)ccc2[nH]1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Fc1ccc(Cc2ncc3c(n2)CCNCC3)cc1 | {
"ESOL (logS)": -3.8449954,
"LogP": 1.8947,
"Molecular Weight": 257.31199999999995,
"QED": 0.8925389228166787
} | C15H16FN3 | ['[16*]c1ccc(F)cc1', '[8*]C[8*]', '[14*]c1ncc2c(n1)CCNCC2'] | [['[8*]C[8*]', '[14*]c1ncc2c(n1)CCNCC2', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CC(F)F)c1 | {
"ESOL (logS)": -8.9917402,
"LogP": 3.845880000000002,
"Molecular Weight": 496.90900000000016,
"QED": 0.3642101771206581
} | C23H19ClF2N8O | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1nc(N)nc(N)c1C#N', '[9*]n1c([14*])nc2cccc(Cl)c2c1=O', '[16*]c1cccc([16*])c1', '[8*]CC(F)F'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)nc(N)c1C#N', ['5', '14']], ['[4*][C@H]([8*])C', '[9*]n1c([14*])nc2cccc(Cl)c2c1=O', ['8', '14']], ['[8*]CC(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1c([14*])nc2cccc(Cl)c2c1=O', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1ncc2c(n1)NC(c1cc(Cl)cc(Cl)c1)NC2 | {
"ESOL (logS)": -4.096676200000001,
"LogP": 3.3057200000000018,
"Molecular Weight": 295.173,
"QED": 0.8471983128761001
} | C13H12Cl2N4 | ['[13*]C1NCc2cnc(C)nc2N1', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[13*]C1NCc2cnc(C)nc2N1', '[16*]c1cc(Cl)cc(Cl)c1', ['13', '16']]] |
Cc1ccc(OCC(O)CSc2nc3nc(C)cc(C)n3n2)cc1 | {
"ESOL (logS)": -7.5139108,
"LogP": 2.5815600000000005,
"Molecular Weight": 344.44000000000005,
"QED": 0.6930739173252225
} | C17H20N4O2S | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[11*]S[11*]', '[14*]c1nc2nc(C)cc(C)n2n1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['11', '14']]] |
CC(Oc1ccc(Cl)cc1)C(=O)OC1CC2CCC(C1)N2C | {
"ESOL (logS)": -6.607375000000001,
"LogP": 3.2757000000000014,
"Molecular Weight": 323.82000000000005,
"QED": 0.797132120738896
} | C17H22ClNO3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[15*]C1CC2CCC(C1)N2C'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[15*]C1CC2CCC(C1)N2C', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']]] |
CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)O | {
"ESOL (logS)": -7.4796076000000005,
"LogP": 0.5328000000000004,
"Molecular Weight": 308.37800000000004,
"QED": 0.5594935353474306
} | C16H24N2O4 | ['[4*][C@@H](CC(C)C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@H](O)[C@H](N)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](O)[C@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC(C)C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H](O)[C@H](N)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)Sc1ncccc1C(=O)NCc1ccncc1 | {
"ESOL (logS)": -6.8232786,
"LogP": 2.9071000000000007,
"Molecular Weight": 287.388,
"QED": 0.859122022720686
} | C15H17N3OS | ['[4*]C(C)C', '[11*]S[11*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncccc1[16*]', ['11', '14']]] |
COc1ccc(CCNC(=O)c2ccc(-n3ccnn3)cc2)cc1 | {
"ESOL (logS)": -7.2991736,
"LogP": 2.2484,
"Molecular Weight": 322.36800000000005,
"QED": 0.7555690358935628
} | C18H18N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
NS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(CCCC(=O)N3CCOCC3)c3ccccc13)C(=O)N2 | {
"ESOL (logS)": -8.343204600000002,
"LogP": 2.4204,
"Molecular Weight": 494.5730000000003,
"QED": 0.5095926232940424
} | C25H26N4O5S | ['[7*]=C1C(=O)Nc2ccc(S(N)(=O)=O)cc21', '[7*]=Cc1cn([9*])c2ccccc12', '[1*]C(=O)CCC[8*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[7*]=C1C(=O)Nc2ccc(S(N)(=O)=O)cc21', '[7*]=Cc1cn([9*])c2ccccc12', ['7', '7']], ['[1*]C(=O)CCC[8*]', '[7*]=Cc1cn([9*])c2ccccc12', ['8', '9']]] |
CC(=O)Nc1ccc(OCC(O)CN2CCN(c3cc(Cl)ccc3C)CC2)cc1 | {
"ESOL (logS)": -9.145503000000001,
"LogP": 3.1687200000000013,
"Molecular Weight": 417.9370000000001,
"QED": 0.7239974086916414
} | C22H28ClN3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cc(Cl)ccc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(Cl)ccc1C', ['5', '16']]] |
CCOC(=O)C1=C(C)N/C(=C/c2ccc(N(C)C)cc2)C1=O | {
"ESOL (logS)": -5.5910466,
"LogP": 2.1029,
"Molecular Weight": 300.35800000000006,
"QED": 0.5241071545911432
} | C17H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC(=[7*])C1=O', '[7*]=Cc1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C(=O)C1=C(C)NC(=[7*])C1=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N(C)C', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C1=C(C)NC(=[7*])C1=O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
Nc1cc(F)cc2c1CCNC2c1ccc(=O)[nH]c1 | {
"ESOL (logS)": -2.6302798000000003,
"LogP": 1.3313000000000001,
"Molecular Weight": 259.284,
"QED": 0.6765821499719088
} | C14H14FN3O | ['Nc1cc(F)cc2c1CCNC2c1ccc(=O)[nH]c1'] | [] |
C=C(C)Cn1c(=O)n(C)c(=O)c2c(CC(C)C)csc21 | {
"ESOL (logS)": -5.8807738,
"LogP": 2.5363000000000007,
"Molecular Weight": 292.404,
"QED": 0.8128524208009618
} | C15H20N2O2S | ['[8*]CC(=C)C', '[9*]n1c(=O)n(C)c(=O)c2c([16*])csc21', '[8*]CC(C)C'] | [['[8*]CC(=C)C', '[9*]n1c(=O)n(C)c(=O)c2c([16*])csc21', ['8', '9']], ['[8*]CC(C)C', '[9*]n1c(=O)n(C)c(=O)c2c([16*])csc21', ['8', '16']]] |
CC(=O)Oc1ccc2c(c1)CCc1sc(N)nc1-2 | {
"ESOL (logS)": -3.3201776,
"LogP": 2.4162000000000003,
"Molecular Weight": 260.318,
"QED": 0.6314000808052838
} | C13H12N2O2S | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCc1sc(N)nc1-2'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCc1sc(N)nc1-2', ['3', '16']]] |
CC1CC(C(F)(F)F)n2ncnc2N1 | {
"ESOL (logS)": -1.7871882000000003,
"LogP": 1.5856000000000001,
"Molecular Weight": 206.17100000000005,
"QED": 0.7004117367323277
} | C7H9F3N4 | ['CC1CC(C(F)(F)F)n2ncnc2N1'] | [] |
CC(C)N(C(=O)COc1nncc2ccccc12)c1ccccc1 | {
"ESOL (logS)": -7.442182000000002,
"LogP": 3.4502000000000024,
"Molecular Weight": 321.38000000000005,
"QED": 0.7220567489483041
} | C19H19N3O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1nncc2ccccc12', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nncc2ccccc12', ['3', '14']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Cc1noc(C)c1CC(C)NC(=O)NCC(C)Nc1ccccc1 | {
"ESOL (logS)": -8.510689600000001,
"LogP": 3.022240000000001,
"Molecular Weight": 330.4320000000001,
"QED": 0.7289466638436539
} | C18H26N4O2 | ['[16*]c1c(C)noc1C', '[4*]C(C)C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C(C)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1cc(C(=O)Nc2ccc([C@H]3CNCCO3)c(F)c2)cc(C#N)n1 | {
"ESOL (logS)": -5.750346800000001,
"LogP": 2.0141799999999996,
"Molecular Weight": 356.357,
"QED": 0.8699860554880546
} | C18H17FN4O3 | ['[3*]OC', '[14*]c1cc([16*])cc(C#N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[13*][C@H]1CNCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])cc(C#N)n1', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cc(C#N)n1', ['6', '16']], ['[13*][C@H]1CNCCO1', '[16*]c1ccc([16*])c(F)c1', ['13', '16']]] |
CC(C)n1ccnc1/N=C(\N)Nc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -6.0779978,
"LogP": 3.8291000000000013,
"Molecular Weight": 312.20400000000006,
"QED": 0.668336079860371
} | C13H15Cl2N5 | ['[8*]C(C)C', '[5*]N/C(N)=N/c1nccn1[9*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[5*]N/C(N)=N/c1nccn1[9*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[8*]C(C)C', '[5*]N/C(N)=N/c1nccn1[9*]', ['8', '9']]] |
NC(=O)c1cccc(CSc2nnc(NCC(F)(F)F)s2)c1 | {
"ESOL (logS)": -7.74113,
"LogP": 2.903500000000001,
"Molecular Weight": 348.37499999999994,
"QED": 0.7847473653142557
} | C12H11F3N4OS2 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.350386000000002,
"LogP": 3.5980000000000016,
"Molecular Weight": 348.33000000000015,
"QED": 0.7687130025284626
} | C16H10F2N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(F)cc(F)cc2s1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(F)cc(F)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
CCOC(=O)C1CCCN(C(=O)Nc2cc(C)ccc2OC)C1 | {
"ESOL (logS)": -6.2271024000000015,
"LogP": 2.810620000000001,
"Molecular Weight": 320.3890000000001,
"QED": 0.8663056097065047
} | C17H24N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C... |
Cc1cc(C)nc(C(C#N)C(=O)c2cccc(-c3nc(C)cs3)c2)n1 | {
"ESOL (logS)": -7.093999400000002,
"LogP": 4.0154400000000035,
"Molecular Weight": 348.43100000000004,
"QED": 0.6654537544882946
} | C19H16N4OS | ['[14*]c1nc(C)cc(C)n1', '[6*]C(=O)C([8*])C#N', '[16*]c1cccc([16*])c1', '[14*]c1nc(C)cs1'] | [['[6*]C(=O)C([8*])C#N', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C([8*])C#N', '[14*]c1nc(C)cc(C)n1', ['8', '14']], ['[14*]c1nc(C)cs1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCOC(=O)CN(C)Cc1ccccc1N1CCOCC1 | {
"ESOL (logS)": -6.7191528,
"LogP": 1.5180999999999998,
"Molecular Weight": 292.3790000000001,
"QED": 0.7436929106248737
} | C16H24N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)c1ccco1 | {
"ESOL (logS)": -6.241709600000001,
"LogP": 3.1888200000000015,
"Molecular Weight": 284.315,
"QED": 0.9053321958182282
} | C16H16N2O3 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CC12CC3CC(C)(C1)CC(C(=O)N1CCN(c4cc(=O)[nH]c(=O)n4Cc4ccc(OS(=O)(=O)c5cccc6cnccc56)cc4)CC1)(C3)C2 | {
"ESOL (logS)": -11.4637322,
"LogP": 4.546000000000004,
"Molecular Weight": 683.8309999999999,
"QED": 0.2807855686578
} | C37H41N5O6S | ['[15*]C12CC3CC(C)(C1)CC(C)(C3)C2', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[9*]n1c([14*])cc(=O)[nH]c1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OS(=O)(=O)c1cccc2cnccc12'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OS(=O)(=O)c1cccc2cnccc12', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[9*]n1c([14*])cc(=O)[nH]c1=O', ['5', '14']], ['[1*]C([6*])=O', '[15*]C12CC3CC(C)(C1)CC(C)(C3)C2', ['6', '15']], ['[8*]C[8*]', '[9*]n1c([14*])cc(=O)[nH]c1=O', ['8', '9']], ... |
CCOc1cccc(OCCc2ncc(N)cn2)c1 | {
"ESOL (logS)": -6.801485799999999,
"LogP": 2.0789999999999997,
"Molecular Weight": 259.30899999999997,
"QED": 0.8596319856546284
} | C14H17N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1ncc(N)cn1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[14*]c1ncc(N)cn1', ['8', '14']]] |
COCC(C)C(=O)Nc1cc(Cl)c(O)c(Cl)c1 | {
"ESOL (logS)": -6.0340370000000005,
"LogP": 2.920000000000001,
"Molecular Weight": 278.135,
"QED": 0.8323948127828846
} | C11H13Cl2NO3 | ['[3*]OC', '[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', '[16*]c1cc(Cl)c(O)c(Cl)c1'] | [['[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C(C)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(Cl)c(O)c(Cl)c1', ['5', '16']]] |
CCn1c(S[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)nc2ccccc21 | {
"ESOL (logS)": -8.702090400000003,
"LogP": 5.100760000000005,
"Molecular Weight": 367.5180000000001,
"QED": 0.6382060202459318
} | C21H25N3OS | ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', '[11*]S[11*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', ['11', '14']]] |
O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)C(Cl)=C1Nc1ccc(Br)cc1 | {
"ESOL (logS)": -9.255990800000003,
"LogP": 5.7882000000000025,
"Molecular Weight": 517.0040000000002,
"QED": 0.505121807068177
} | C18H10Br2Cl2N2O2 | ['[5*]NC1=C(Cl)C(=O)C(N[5*])=C(Cl)C1=O', '[16*]c1ccc(Br)cc1', '[16*]c1ccc(Br)cc1'] | [['[5*]NC1=C(Cl)C(=O)C(N[5*])=C(Cl)C1=O', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[5*]NC1=C(Cl)C(=O)C(N[5*])=C(Cl)C1=O', '[16*]c1ccc(Br)cc1', ['5', '16']]] |
O=C(NCc1cccc(Cn2ccnc2)c1)c1cccc2cn[nH]c12 | {
"ESOL (logS)": -6.923300800000001,
"LogP": 2.7377000000000002,
"Molecular Weight": 331.379,
"QED": 0.5902875466906643
} | C19H17N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1ccnc1', '[16*]c1cccc2cn[nH]c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(=O)Nc1cccc2c1ccn2CC(=O)NC1CCCC1 | {
"ESOL (logS)": -6.0009738000000015,
"LogP": 2.658500000000001,
"Molecular Weight": 299.37400000000014,
"QED": 0.9113822816741534
} | C17H21N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[9*]n1ccc2c([16*])cccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc2c([16*])cccc21', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2c([16*])cccc21', ['8', '9']]] |
N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 | {
"ESOL (logS)": -7.735251400000003,
"LogP": 2.8715800000000016,
"Molecular Weight": 459.3800000000002,
"QED": 0.7424695485588916
} | C17H16Cl2N4O3S2 | ['[14*]c1sccc1C#N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc(Cl)ccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc(Cl)ccc1Cl', ['5', '12']], ['[5*]N[5*]', '[14*]c1sccc1C#N', ['5', '14']]] |
C=CCNC(=O)c1ccc(NC(=O)N(C)Cc2cnn(C)c2)cc1 | {
"ESOL (logS)": -7.1736796,
"LogP": 1.9998,
"Molecular Weight": 327.388,
"QED": 0.7965595331213773
} | C17H21N5O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '1... |
CC1(C)CC(=O)c2cn3nc(-c4ccncc4)nc3nc2C1 | {
"ESOL (logS)": -3.477728000000001,
"LogP": 2.3414,
"Molecular Weight": 293.33000000000004,
"QED": 0.6882504718393228
} | C16H15N5O | ['[14*]c1nc2nc3c(cn2n1)C(=O)CC(C)(C)C3', '[16*]c1ccncc1'] | [['[14*]c1nc2nc3c(cn2n1)C(=O)CC(C)(C)C3', '[16*]c1ccncc1', ['14', '16']]] |
CCC1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCO1 | {
"ESOL (logS)": -4.5716516,
"LogP": 1.5393000000000001,
"Molecular Weight": 291.2730000000001,
"QED": 0.8484484298327137
} | C12H16F3N3O2 | ['[8*]CC', '[5*]N1CCOC([13*])C1', '[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]CC', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[8*]C(F)(F)F', '[9*]n1ccc([14*])n1', ['8', '14']]] |
Fc1ccc(Cn2c(C3CCCN(C4CCCCC4)C3)nc3ccccc32)cc1 | {
"ESOL (logS)": -8.643064800000005,
"LogP": 5.735800000000006,
"Molecular Weight": 391.5340000000001,
"QED": 0.5657297873590819
} | C25H30FN3 | ['[16*]c1ccc(F)cc1', '[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', '[5*]N1CCCC([15*])C1', '[15*]C1CCCCC1'] | [['[5*]N1CCCC([15*])C1', '[15*]C1CCCCC1', ['5', '15']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[9*]n1c([14*])nc2ccccc21', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CC(=O)Oc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CCN(C)CC4)cc3-c3cccc(C(F)(F)F)c3)cc2)cc1CC=C(C)C | {
"ESOL (logS)": -15.971,
"LogP": 9.198699999999999,
"Molecular Weight": 656.7450000000001,
"QED": 0.1105741390563193
} | C39H39F3N2O4 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[15*]C1CCN(C)CC1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCN(C)CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O'... |
O=C(CN(Cc1ccccc1)C(=O)c1csnn1)NCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -8.438949000000001,
"LogP": 2.2256,
"Molecular Weight": 410.4550000000002,
"QED": 0.6420300304260659
} | C20H18N4O4S | ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[14*]c1csnn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csnn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '1... |
CCCCCCCCCCCCOC[n+]1cn(C)c2ccccc21 | {
"ESOL (logS)": -14.760752800000002,
"LogP": 5.360800000000006,
"Molecular Weight": 331.524,
"QED": 0.3567444247525852
} | C21H35N2O+ | ['[4*]CCCCCCCCCCCC', '[3*]OC[n+]1cn(C)c2ccccc21'] | [['[3*]OC[n+]1cn(C)c2ccccc21', '[4*]CCCCCCCCCCCC', ['3', '4']]] |
Cc1ccccc1OCC(=O)NNC(=O)/C=C/c1ccco1 | {
"ESOL (logS)": -6.1573474,
"LogP": 1.8276199999999998,
"Molecular Weight": 300.314,
"QED": 0.6518425790346893
} | C16H16N2O4 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[4*]CC(=O)NNC(=O)C=[7*]', '[7*]=Cc1ccco1'] | [['[3*]O[3*]', '[4*]CC(=O)NNC(=O)C=[7*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]CC(=O)NNC(=O)C=[7*]', '[7*]=Cc1ccco1', ['7', '7']]] |
Cc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 | {
"ESOL (logS)": -5.862406600000001,
"LogP": 3.481420000000001,
"Molecular Weight": 312.76000000000005,
"QED": 0.8051360409013354
} | C16H13ClN4O | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[9*]n1cncn1', '[16*]c1ccc(Cl)cc1[16*]', ['9', '16']]] |
CO[C@@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)sc2N)C[C@H]1N | {
"ESOL (logS)": -8.445371800000002,
"LogP": 4.173600000000001,
"Molecular Weight": 473.5490000000002,
"QED": 0.512112940035507
} | C23H25F2N5O2S | ['[3*]OC', '[15*][C@H]1C[C@@H](N)[C@H]([15*])[C@@H](C)C1', '[16*]c1ccncc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c(N)s1', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*][C@H]1C[C@@H](N)[C@H]([15*])[C@@H](C)C1', ['3', '15']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(N)s1', ['6', '14']], ['[14*]c1nc([14*])c(N)s1', '[16*]c1c(F)cccc1F', ['14', '16']], ['[15*][C@H]1C[C@@H](N)[C@H]([1... |
CC(C)Cc1nnc(NC(=O)c2noc3c2CCCCC3)s1 | {
"ESOL (logS)": -6.369445600000002,
"LogP": 3.245800000000002,
"Molecular Weight": 320.41800000000006,
"QED": 0.8746177843162579
} | C15H20N4O2S | ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc2c1CCCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1noc2c1CCCCC2', ['6', '14']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COc1ccc(Br)cc1C(=O)NCCO | {
"ESOL (logS)": -4.912780799999999,
"LogP": 1.1797999999999997,
"Molecular Weight": 274.114,
"QED": 0.8663886682674342
} | C10H12BrNO3 | ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1[16*]', ['6', '16']]] |
COC(=O)c1sc(NC(=O)/C=C/c2ccc(Cl)cc2)nc1C | {
"ESOL (logS)": -6.724514600000002,
"LogP": 3.543420000000002,
"Molecular Weight": 336.8000000000001,
"QED": 0.6845590033269133
} | C15H13ClN2O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']]] |
CC(CCCO)NC(=O)NC(C)C(=O)N1CCCCC1 | {
"ESOL (logS)": -6.1873936,
"LogP": 0.8475999999999999,
"Molecular Weight": 285.3880000000001,
"QED": 0.6764061505290728
} | C14H27N3O3 | ['[4*]C(C)CCCO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1', ['1', '5']], ['[4*]C(C)CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']]] |
Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3cccnc3)nc2n1 | {
"ESOL (logS)": -7.328858400000001,
"LogP": 4.954320000000003,
"Molecular Weight": 410.26400000000007,
"QED": 0.5167828533469967
} | C20H13Cl2N5O | ['[14*]c1nc2nc(C)ncc2cc1[16*]', '[16*]c1c(Cl)cccc1Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2nc(C)ncc2cc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[14*]c1nc2nc(C)ncc2cc1[16*]', '[16*]c1c(Cl)cccc1Cl', ['16', '16']]] |
COc1ccccc1C(=O)NC1CC(=O)N(c2cccc(F)c2)C1 | {
"ESOL (logS)": -6.0645746,
"LogP": 2.3696,
"Molecular Weight": 328.343,
"QED": 0.9372949050565357
} | C18H17FN2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cccc(F)c1', ['10', '16']]] |
COc1cccc(C(=O)OCC(=O)Nc2cccc(F)c2)c1OC | {
"ESOL (logS)": -7.612745,
"LogP": 2.6384000000000007,
"Molecular Weight": 333.31500000000005,
"QED": 0.8228072500938451
} | C17H16FNO5 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc... |
CC(C)CN(CC(=O)N(Cc1ccccc1)NC(=O)OCc1ccccc1)/N=C/c1cccc(B(O)O)c1 | {
"ESOL (logS)": -12.114678400000003,
"LogP": 2.528500000000002,
"Molecular Weight": 516.4070000000003,
"QED": 0.20512488241633856
} | C28H33BN4O5 | ['[1*]C(=O)NN(C[8*])C(=O)CN(CC(C)C)/N=C/c1cccc(B(O)O)c1', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)NN(C[8*])C(=O)CN(CC(C)C)/N=C/c1cccc(B(O)O)c1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)NN(C[8*])C(=O)CN(CC(C)C)/N=C/c1cccc(B(O)O)c1', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc2[nH]c(=O)c(CN(C(=O)N(C)C)C3CC3)cc2c1 | {
"ESOL (logS)": -5.2821064,
"LogP": 2.482520000000001,
"Molecular Weight": 299.374,
"QED": 0.9463423239656985
} | C17H21N3O2 | ['[16*]c1cc2cc(C)ccc2[nH]c1=O', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N(C)C', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cc2cc(C)ccc2[nH]c1=O', ['8', '16']]] |
Cc1cccnc1NC(=O)CCCCOc1cccc(C#N)c1 | {
"ESOL (logS)": -8.7812728,
"LogP": 3.4495000000000022,
"Molecular Weight": 309.369,
"QED": 0.7948444909091158
} | C18H19N3O2 | ['[14*]c1ncccc1C', '[5*]N[5*]', '[1*]C(=O)CCCC[4*]', '[3*]O[3*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C#N)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']]] |
COc1cn(-c2ccccc2)nc1C(=O)N(CC(F)(F)F)C1CC1 | {
"ESOL (logS)": -7.299879400000002,
"LogP": 3.0478000000000014,
"Molecular Weight": 339.31700000000006,
"QED": 0.8411533748798239
} | C16H16F3N3O2 | ['[3*]OC', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[9*]n1cc([16*])c([14*])n1', ['3', '16']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '14']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16... |
CC(=O)N1CCN(CC(=O)N(CCC#N)c2ccccc2F)CC1 | {
"ESOL (logS)": -6.1157322,
"LogP": 1.2364799999999998,
"Molecular Weight": 332.3790000000001,
"QED": 0.8134347237974928
} | C17H21FN4O2 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CCC#N', '[16*]c1ccccc1F'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1F', ['5', '16']]] |
Cc1ncc(CN2CCC(C(=O)c3ccc(O)cc3)CC2)s1 | {
"ESOL (logS)": -6.414613800000002,
"LogP": 3.2520200000000026,
"Molecular Weight": 316.4260000000001,
"QED": 0.8798243380693619
} | C17H20N2O2S | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[6*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
CCN(Cc1ccoc1)C(=O)c1cccc(OC)c1F | {
"ESOL (logS)": -7.007677000000001,
"LogP": 3.0896000000000017,
"Molecular Weight": 277.29499999999996,
"QED": 0.8430816370446277
} | C15H16FNO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccoc1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
CCCn1c2ccccc2c2nc3ccccc3nc21 | {
"ESOL (logS)": -5.355284600000001,
"LogP": 4.147700000000003,
"Molecular Weight": 261.328,
"QED": 0.5424717515784573
} | C17H15N3 | ['[8*]CCC', '[9*]n1c2ccccc2c2nc3ccccc3nc21'] | [['[8*]CCC', '[9*]n1c2ccccc2c2nc3ccccc3nc21', ['8', '9']]] |
CCOc1ccc(C2CC(=O)Nc3c2cnn3-c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -7.177709200000002,
"LogP": 4.0535200000000025,
"Molecular Weight": 347.41800000000006,
"QED": 0.7743999937026348
} | C21H21N3O2 | ['[4*]CC', '[3*]O[3*]', '[9*]n1ncc2c1NC(=O)CC2c1ccc([16*])cc1', '[16*]c1ccc(C)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[9*]n1ncc2c1NC(=O)CC2c1ccc([16*])cc1', ['3', '16']], ['[9*]n1ncc2c1NC(=O)CC2c1ccc([16*])cc1', '[16*]c1ccc(C)cc1', ['9', '16']]] |
COC1CCCCC1OC(=O)C(C)Cc1c(C)nn(C)c1C | {
"ESOL (logS)": -6.8335106,
"LogP": 2.7163400000000006,
"Molecular Weight": 308.422,
"QED": 0.7848883434237456
} | C17H28N2O3 | ['[3*]OC', '[15*]C1CCCCC1[15*]', '[3*]O[3*]', '[1*]C(=O)C(C)C[8*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C(=O)C(C)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*]C1CCCCC1[15*]', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCCCC1[15*]', ['3', '15']], ['[1*]C(=O)C(C)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
O=C(CCn1ccc(=O)[nH]c1=O)OCc1cc(-c2ccco2)on1 | {
"ESOL (logS)": -6.3183638,
"LogP": 0.9180999999999999,
"Molecular Weight": 331.284,
"QED": 0.6666019495293609
} | C15H13N3O6 | ['[1*]C(=O)CC[8*]', '[9*]n1ccc(=O)[nH]c1=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[14*]c1ccco1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CC[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1ccco1', ['14', '14']]] |
COc1ccccc1-c1ccc2c(c1)C(=O)C(=O)N2 | {
"ESOL (logS)": -4.1993034,
"LogP": 2.497,
"Molecular Weight": 253.25699999999998,
"QED": 0.8364614257882104
} | C15H11NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[16*]c1ccc2c(c1)C(=O)C(=O)N2'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccc2c(c1)C(=O)C(=O)N2', ['16', '16']]] |
Cc1ncsc1CN1CC(NC(=O)c2cccnc2)CC1CO | {
"ESOL (logS)": -5.8364434,
"LogP": 1.2117200000000001,
"Molecular Weight": 332.4290000000001,
"QED": 0.8604529425783701
} | C16H20N4O2S | ['[14*]c1scnc1C', '[4*]C[8*]', '[5*]N1CC([15*])CC1[13*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC([15*])CC1[13*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC([15*])CC1[13*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[8*]CO', '[5*]N1CC([15*])CC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1scnc1C', ['8', '14']]] |
O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1cccc(Oc2cnccn2)c1 | {
"ESOL (logS)": -9.969900800000003,
"LogP": 4.543600000000003,
"Molecular Weight": 421.84400000000016,
"QED": 0.4666754786912693
} | C21H16ClN5O3 | ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1cnccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cnccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COc1ccc(-c2cc(=O)c3cc(CN(C)C)ccc3o2)cc1 | {
"ESOL (logS)": -6.678089000000002,
"LogP": 3.5302000000000024,
"Molecular Weight": 309.365,
"QED": 0.7392181768202395
} | C19H19NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc(=O)c2cc([16*])ccc2o1', '[4*]C[8*]', '[5*]N(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)c2cc([16*])ccc2o1', ['8', '16']], ['[14*]c1cc(=O)c2cc([16*])ccc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)C[C@@H]1NC(=O)CCCCCCCCCCCNC(=O)[C@H](C)NC(=O)C[C@@H]1O | {
"ESOL (logS)": -5.197200800000001,
"LogP": 2.803800000000001,
"Molecular Weight": 425.61400000000003,
"QED": 0.5455124234353651
} | C23H43N3O4 | ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)CCCCCCCCCCCNC(=O)[C@H](C)NC(=O)C[C@@H]1O'] | [['[8*]CC(C)C', '[13*][C@@H]1NC(=O)CCCCCCCCCCCNC(=O)[C@H](C)NC(=O)C[C@@H]1O', ['8', '13']]] |
CN(C(=O)C1([NH3+])CC1)[C@@H]1CCC[NH+](CCc2ccccc2)C1 | {
"ESOL (logS)": -4.9142490000000025,
"LogP": -0.4906999999999966,
"Molecular Weight": 303.45,
"QED": 0.7576676340769535
} | C18H29N3O+2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1([NH3+])CC1', '[5*][NH+]1CCC[C@@H]([15*])C1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*][NH+]1CCC[C@@H]([15*])C1', ['4', '5']], ['[5*]N([5*])C', '[5*][NH+]1CCC[C@@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1([NH3+])CC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N(C)C)cc21 | {
"ESOL (logS)": -7.889731000000003,
"LogP": 4.429900000000004,
"Molecular Weight": 413.3700000000001,
"QED": 0.8069977195302233
} | C19H22Cl2N2O2S | ['[12*]S(=O)(=O)c1ccc2c(c1)[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1', '[5*]N(C)C'] | [['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc2c(c1)[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1', ['5', '12']]] |
CN1CC[C@@H](NC(=O)N[C@H]2C[C@@H]2c2cccc(Cl)c2Cl)C1=O | {
"ESOL (logS)": -5.4166972,
"LogP": 2.379200000000001,
"Molecular Weight": 342.22600000000006,
"QED": 0.8860506474530314
} | C15H17Cl2N3O2 | ['[15*][C@@H]1CCN(C)C1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@H]1C[C@@H]1[15*]', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCN(C)C1=O', ['5', '15']], ['[5*]N[5*]', '[15*][C@H]1C[C@@H]1[15*]', ['5', '15']], ['[15*][C@H]1C[C@@H]1[15*]', '[16*]c1cccc(Cl)c1Cl', ['15', '16']]] |
CCCNc1ccc(S(=O)(=O)N2CCCC2)cc1N | {
"ESOL (logS)": -6.0824374,
"LogP": 1.8752,
"Molecular Weight": 283.39699999999993,
"QED": 0.8089969193773836
} | C13H21N3O2S | ['[4*]CCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(N)c1', '[5*]N1CCCC1'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])c(N)c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(N)c1', ['5', '16']]] |
Fc1ccc(CCNc2nn3c(nc4ccccc43)[nH]2)cc1 | {
"ESOL (logS)": -6.1276992,
"LogP": 3.0043000000000006,
"Molecular Weight": 295.321,
"QED": 0.6082632456865571
} | C16H14FN5 | ['[16*]c1ccc(F)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1nn2c(nc3ccccc32)[nH]1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nn2c(nc3ccccc32)[nH]1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)N(CCC#N)Cc2ccco2)cc1Cl | {
"ESOL (logS)": -8.2246392,
"LogP": 3.346000000000002,
"Molecular Weight": 338.81600000000003,
"QED": 0.809113985986825
} | C15H15ClN2O3S | ['[12*]S(=O)(=O)c1ccc(C)c(Cl)c1', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)c(Cl)c1', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CN(Cc1ccccn1)C(=O)NCCCN1CCOCC1 | {
"ESOL (logS)": -6.3583136,
"LogP": 0.9452999999999998,
"Molecular Weight": 292.38300000000004,
"QED": 0.7930764449610385
} | C15H24N4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccccn1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[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']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCCn1nc(C(=O)N(CC)Cc2cccs2)ccc1=O | {
"ESOL (logS)": -7.341071599999999,
"LogP": 2.3771000000000004,
"Molecular Weight": 305.403,
"QED": 0.82310170844633
} | C15H19N3O2S | ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc(C2=NOC(C(=O)NCc3cccs3)C2)cc1 | {
"ESOL (logS)": -6.722211400000001,
"LogP": 2.5661000000000005,
"Molecular Weight": 316.38200000000006,
"QED": 0.9220481986923872
} | C16H16N2O3S | ['[3*]OC', '[13*]C1CC(c2ccc([16*])cc2)=NO1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*]C1CC(c2ccc([16*])cc2)=NO1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CC(c2ccc([16*])cc2)=NO1', ['6', '13']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCc1nnc(NC(=O)N(C)C(C)c2cccnc2)s1 | {
"ESOL (logS)": -5.924408000000001,
"LogP": 2.7204000000000006,
"Molecular Weight": 291.38,
"QED": 0.9398601658635442
} | C13H17N5OS | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1cccnc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1Cl | {
"ESOL (logS)": -4.461887400000001,
"LogP": 2.725220000000001,
"Molecular Weight": 261.774,
"QED": 0.8898370366825564
} | C11H16ClNO2S | ['[12*]S(=O)(=O)c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(Cl)c1', ['5', '12']]] |
CC(c1nc(-c2ccccc2)no1)N1CCN(C(=O)N(C)C)CC1 | {
"ESOL (logS)": -5.0932888,
"LogP": 2.0968,
"Molecular Weight": 329.4040000000001,
"QED": 0.8625932885910216
} | C17H23N5O2 | ['[4*]C([8*])C', '[14*]c1noc([14*])n1', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C([8*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(c1ccccc1Sc1cccc2ccccc12)N1CCOCC1 | {
"ESOL (logS)": -6.840563000000003,
"LogP": 4.4634000000000045,
"Molecular Weight": 349.4550000000002,
"QED": 0.6989244312320615
} | C21H19NO2S | ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[16*]c1cccc2ccccc12', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[11*]S[11*]', '[16*]c1cccc2ccccc12', ['11', '16']]] |
CCOc1ncccc1C(=O)OCCCC(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -10.421444800000002,
"LogP": 4.062700000000003,
"Molecular Weight": 392.24899999999997,
"QED": 0.3851447744073272
} | C18H18BrNO4 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCCC([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]CCCC([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
CC1CC1CNC(=O)CCc1nc2ccccc2[nH]1 | {
"ESOL (logS)": -6.3001404,
"LogP": 2.2676999999999996,
"Molecular Weight": 257.337,
"QED": 0.8629151921175134
} | C15H19N3O | ['[15*]C1CC1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1C', ['8', '15']]] |
CCCCC1(C)CC(=O)N(Nc2ccc(Cl)cc2Cl)C1=O | {
"ESOL (logS)": -8.010898400000002,
"LogP": 4.275700000000003,
"Molecular Weight": 329.22700000000003,
"QED": 0.8206309213894206
} | C15H18Cl2N2O2 | ['[8*]CCCC', '[15*]C1(C)CC(=O)N(Nc2ccc(Cl)cc2Cl)C1=O'] | [['[8*]CCCC', '[15*]C1(C)CC(=O)N(Nc2ccc(Cl)cc2Cl)C1=O', ['8', '15']]] |
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