smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cc(C#N)ccn4)cc3OC[C@@H]12 | {
"ESOL (logS)": -5.0178636,
"LogP": 1.8425799999999999,
"Molecular Weight": 364.3610000000001,
"QED": 0.8910644016656686
} | C19H16N4O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1OC(=O)N2c3ccc([16*])cc3OC[C@@H]12', '[14*]c1cc(C#N)ccn1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1OC(=O)N2c3ccc([16*])cc3OC[C@@H]12', ['8', '13']], ['[14*]c1cc(C#N)ccn1', '[13*][C@@H]1OC(=O)N2c3ccc([16*])cc3OC[C@@H]12', ['14', '16']]] |
COC(=O)C1CCCc2c1nc(C(C)(C)C)n2C | {
"ESOL (logS)": -3.3237354000000003,
"LogP": 2.3105,
"Molecular Weight": 250.34199999999998,
"QED": 0.718380990342763
} | C14H22N2O2 | ['[3*]OC', '[1*]C(=O)C1CCCc2c1nc([14*])n2C', '[8*]C(C)(C)C'] | [['[1*]C(=O)C1CCCc2c1nc([14*])n2C', '[3*]OC', ['1', '3']], ['[8*]C(C)(C)C', '[1*]C(=O)C1CCCc2c1nc([14*])n2C', ['8', '14']]] |
O=C(c1cccc(-c2ccc(F)cc2)c1)N1CCc2c([nH]c3ccccc23)C1 | {
"ESOL (logS)": -6.743322400000004,
"LogP": 5.172500000000004,
"Molecular Weight": 370.4270000000001,
"QED": 0.5189743285717562
} | C24H19FN2O | ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1ccc(F)cc1', '[5*]N1CCc2c([nH]c3ccccc23)C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c([nH]c3ccccc23)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
Cc1cc(C2CCCN2C(=O)Nc2cccc(F)c2)no1 | {
"ESOL (logS)": -5.049127600000002,
"LogP": 3.491120000000002,
"Molecular Weight": 289.31000000000006,
"QED": 0.920261350680242
} | C15H16FN3O2 | ['[14*]c1cc(C)on1', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1cc(C)on1', ['13', '14']]] |
CCCCn1c(N)c(N(C)Cc2ccc(C#N)cc2F)c(=O)[nH]c1=O | {
"ESOL (logS)": -6.879974,
"LogP": 1.56608,
"Molecular Weight": 345.3780000000001,
"QED": 0.8259769052278381
} | C17H20FN5O2 | ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1F'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1F', ['8', '16']]] |
CC(=O)c1sc(C)nc1-c1ccccc1N(C)C | {
"ESOL (logS)": -5.544130000000001,
"LogP": 3.387120000000002,
"Molecular Weight": 260.362,
"QED": 0.7931068800516518
} | C14H16N2OS | ['[6*]C(C)=O', '[14*]c1nc(C)sc1[14*]', '[16*]c1ccccc1[16*]', '[5*]N(C)C'] | [['[5*]N(C)C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(C)=O', '[14*]c1nc(C)sc1[14*]', ['6', '14']], ['[14*]c1nc(C)sc1[14*]', '[16*]c1ccccc1[16*]', ['14', '16']]] |
NC(=O)C1CCCN1C(=O)C1CCOc2ccccc21 | {
"ESOL (logS)": -3.405054,
"LogP": 1.0289999999999995,
"Molecular Weight": 274.32,
"QED": 0.8750744700572739
} | C15H18N2O3 | ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', '[1*]C(=O)C1CCOc2ccccc21'] | [['[1*]C(=O)C1CCOc2ccccc21', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1cnc2ccccc2c1 | {
"ESOL (logS)": -3.3166369999999996,
"LogP": 0.1331,
"Molecular Weight": 274.32,
"QED": 0.7416390562778489
} | C15H18N2O3 | ['[8*]CO', '[5*]N1C[C@H](O)[C@H](O)[C@H]1[13*]', '[4*]C[8*]', '[16*]c1cnc2ccccc2c1'] | [['[4*]C[8*]', '[5*]N1C[C@H](O)[C@H](O)[C@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1C[C@H](O)[C@H](O)[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1cnc2ccccc2c1', ['8', '16']]] |
CC(C)c1cc(C(=O)NCc2c(F)cccc2F)nc2ncnn12 | {
"ESOL (logS)": -6.0054382,
"LogP": 2.4559000000000006,
"Molecular Weight": 331.32599999999996,
"QED": 0.7969810594536029
} | C16H15F2N5O | ['[8*]C(C)C', '[14*]c1cc([14*])n2ncnc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n2ncnc2n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])n2ncnc2n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
OC(CNCCc1ccc(F)cc1)COc1cccc2[nH]ccc12 | {
"ESOL (logS)": -9.2137694,
"LogP": 2.8790000000000004,
"Molecular Weight": 328.387,
"QED": 0.5574045368709424
} | C19H21FN2O2 | ['[4*]CC(O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[16*]c1cccc2[nH]ccc12'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2[nH]ccc12', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1ccnc(NC(=O)c2csc(-c3ccc(C)cc3)n2)c1 | {
"ESOL (logS)": -6.799321200000001,
"LogP": 3.774420000000002,
"Molecular Weight": 325.3930000000001,
"QED": 0.7927676714049142
} | C17H15N3O2S | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1cccc(C(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)n1 | {
"ESOL (logS)": -5.945251000000002,
"LogP": 3.360520000000002,
"Molecular Weight": 338.40700000000015,
"QED": 0.9321143824894725
} | C20H22N2O3 | ['[14*]c1cccc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']], ['[15*]C1([15*])CCCC1', '[16*]c1ccc2c(c1)OCCO2', ['15', '16']]] |
CCCC(=O)N1CCCCC1C(=O)NCc1cccc(OCC)c1 | {
"ESOL (logS)": -8.633253800000002,
"LogP": 2.8827000000000016,
"Molecular Weight": 332.44400000000013,
"QED": 0.8350958660832276
} | C19H28N2O3 | ['[1*]C(=O)CCC', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)CCC', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8'... |
COC(=O)CC1C(=O)Nc2ccccc21 | {
"ESOL (logS)": -3.1381226,
"LogP": 1.2854,
"Molecular Weight": 205.21300000000002,
"QED": 0.7398861924871316
} | C11H11NO3 | ['[3*]OC', '[1*]C(=O)CC1C(=O)Nc2ccccc21'] | [['[1*]C(=O)CC1C(=O)Nc2ccccc21', '[3*]OC', ['1', '3']]] |
COc1ccc2c(c1)C(=O)C(c1ccc(O)cc1)=N2 | {
"ESOL (logS)": -4.272470400000001,
"LogP": 2.717900000000001,
"Molecular Weight": 253.257,
"QED": 0.8947352082239705
} | C15H11NO3 | ['[3*]OC', '[16*]c1ccc2c(c1)C(=O)C(c1ccc(O)cc1)=N2'] | [['[3*]OC', '[16*]c1ccc2c(c1)C(=O)C(c1ccc(O)cc1)=N2', ['3', '16']]] |
CCNC(=O)c1noc2c1COc1ccc(C)cc1-2 | {
"ESOL (logS)": -4.035353000000001,
"LogP": 2.2921200000000006,
"Molecular Weight": 258.277,
"QED": 0.8972048694822522
} | C14H14N2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc2c1COc1ccc(C)cc1-2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc2c1COc1ccc(C)cc1-2', ['6', '14']]] |
CC(C)C(Sc1n[nH]c(C=Cc2ccc(F)cc2)n1)C(=O)N(C)C | {
"ESOL (logS)": -8.201404400000001,
"LogP": 3.3191000000000015,
"Molecular Weight": 348.4470000000001,
"QED": 0.8136746253897909
} | C17H21FN4OS | ['[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', '[7*]=Cc1nc([14*])n[nH]1', '[7*]=Cc1ccc(F)cc1', '[5*]N(C)C'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', ['4', '11']], ['[7*]=Cc1nc([14*])n[nH]1', '[7*]=Cc1ccc(F)cc1', ['7', '7']], ['[11*]S[11*]', '[7*]=Cc1nc([14*])n[nH]1', ['11', '14']]] |
NC(=O)c1cc2c(cc1-c1cccc(C(F)(F)F)c1)OCO2 | {
"ESOL (logS)": -4.989306600000002,
"LogP": 3.200000000000001,
"Molecular Weight": 309.24300000000005,
"QED": 0.9263828282405293
} | C15H10F3NO3 | ['[6*]C(N)=O', '[16*]c1cc2c(cc1[16*])OCO2', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[6*]C(N)=O', '[16*]c1cc2c(cc1[16*])OCO2', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cc2c(cc1[16*])OCO2', '[16*]c1cccc([16*])c1', ['16', '16']]] |
Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2Cl)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12 | {
"ESOL (logS)": -14.006978000000005,
"LogP": 7.180140000000006,
"Molecular Weight": 545.0790000000003,
"QED": 0.2337231624537819
} | C32H33ClN2O4 | ['[9*]n1c(C)c(C)c2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1cccc([16*])c1Cl', '[3*]O[3*]', '[4*][C@@H](C)C(=O)O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1cccc([16*])c1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*][C@@H](C)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1Cl', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)c(C)c2cc([16*])ccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)c(C)c2cc([16*])ccc21', ['8', '9']... |
CC[C@H]1NC(=O)N(c2ccc(Oc3ccc(C)c(OC)c3)nc2)C1=O | {
"ESOL (logS)": -7.166679000000001,
"LogP": 3.0257200000000006,
"Molecular Weight": 341.3670000000001,
"QED": 0.845626502607963
} | C18H19N3O4 | ['[8*]CC', '[10*]N1C(=O)N[C@H]([13*])C1=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', '[3*]OC'] | [['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[8*]CC', '[10*]N1C(=O)N[C@H]([13*])C1=O', ['8', '13']], ['[10*]N1C(=O)N[C@H]([13*])C1=O', '[14*]c1ccc([16*])cn1', ['10', '16']]] |
O=C(O)C(F)(F)F.O=C(c1ccco1)N1CCCC2(CN(Cc3ccsc3)CCO2)C1 | {
"ESOL (logS)": -6.646346800000004,
"LogP": 3.481600000000003,
"Molecular Weight": 460.47400000000033,
"QED": 0.7553365839171493
} | C20H23F3N2O5S | ['O=C(O)C(F)(F)F', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CCCC2(C1)CN([5*])CCO2', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(C1)CN([5*])CCO2', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC2(C1)CN([5*])CCO2', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CC1CCCN(C(=O)Nc2ccc(NC(=O)C3CC3)cc2)C1 | {
"ESOL (logS)": -5.742925000000001,
"LogP": 3.2989000000000015,
"Molecular Weight": 301.3900000000001,
"QED": 0.899546049410887
} | C17H23N3O2 | ['[5*]N1CCCC(C)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CCc1nc2n(n1)CCCC2NC(=O)NC(C)c1ccc(C)o1 | {
"ESOL (logS)": -5.967285200000001,
"LogP": 2.637220000000001,
"Molecular Weight": 317.3930000000001,
"QED": 0.9075461286291474
} | C16H23N5O2 | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1ccc(C)o1'] | [['[1*]C([1*])=O', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']], ['[4*]C([8*])C', '[14*]c1ccc(C)o1', ['8', '14']]] |
Cc1c(Br)ccc2nc(C3CCCCC3)c(N)n12 | {
"ESOL (logS)": -4.769108200000002,
"LogP": 4.035120000000002,
"Molecular Weight": 308.22300000000007,
"QED": 0.8639076220432796
} | C14H18BrN3 | ['[14*]c1nc2ccc(Br)c(C)n2c1N', '[15*]C1CCCCC1'] | [['[14*]c1nc2ccc(Br)c(C)n2c1N', '[15*]C1CCCCC1', ['14', '15']]] |
C#CCN1CCN(CC(=O)Nc2c(C)cccc2CC)CC1 | {
"ESOL (logS)": -6.232825200000001,
"LogP": 1.7467199999999994,
"Molecular Weight": 299.4180000000001,
"QED": 0.8414738179756647
} | C18H25N3O | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', '[8*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
O[C@@H]1c2cccc(Cl)c2S[C@@H]1Cn1ccnc1 | {
"ESOL (logS)": -4.3728406,
"LogP": 2.7444000000000006,
"Molecular Weight": 266.753,
"QED": 0.9083452150646296
} | C12H11ClN2OS | ['[13*][C@H]1Sc2c(Cl)cccc2[C@H]1O', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[13*][C@H]1Sc2c(Cl)cccc2[C@H]1O', ['8', '13']]] |
CC(=O)Nc1nc(C)c(-c2nn(CNc3ccc(C)cc3)c(=S)o2)s1 | {
"ESOL (logS)": -7.711545700000001,
"LogP": 3.973930000000002,
"Molecular Weight": 375.47900000000004,
"QED": 0.6564236879189351
} | C16H17N5O2S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', '[9*]n1nc([14*])oc1=S', '[5*]NC[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[5*]NC[8*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]NC[8*]', '[9*]n1nc([14*])oc1=S', ['8', '9']], ['[14*]c1nc(C)c([14*])s1', '[9*]n1nc([14*])oc1=S', ['14', '14']]] |
COc1ccc(-c2cc(-c3ccccc3)[nH]c(=O)n2)cc1OC | {
"ESOL (logS)": -6.347982400000001,
"LogP": 3.121100000000001,
"Molecular Weight": 308.3370000000001,
"QED": 0.804042970935368
} | C18H16N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([14*])[nH]c(=O)n1', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1cc([14*])[nH]c(=O)n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[14*]c1cc([14*])[nH]c(=O)n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccccc1NC(=O)Nc1cccc(C#N)c1 | {
"ESOL (logS)": -4.825732800000001,
"LogP": 3.5107000000000017,
"Molecular Weight": 251.28900000000002,
"QED": 0.8573073933522728
} | C15H13N3O | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
C=CCn1c(SCC(=O)NC2(C#N)CCCC2)nc2ccccc21 | {
"ESOL (logS)": -8.052999800000002,
"LogP": 3.266980000000002,
"Molecular Weight": 340.452,
"QED": 0.6470495140769161
} | C18H20N4OS | ['[8*]CC=C', '[9*]n1c([14*])nc2ccccc21', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1(C#N)CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', ['11', '14']]] |
CCc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1 | {
"ESOL (logS)": -8.131568600000001,
"LogP": 4.909500000000004,
"Molecular Weight": 435.57800000000003,
"QED": 0.4568878322895032
} | C22H21N5OS2 | ['[8*]CC', '[14*]c1csc([14*])n1', '[5*]N1CCn2c([14*])nnc2[C@H]1C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCn2c([14*])nnc2[C@H]1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[5*]N1CCn2c([14*])nnc2[C@H]1C', ['14', '14']], ['[14*]c1cccs1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 | {
"ESOL (logS)": -10.336032600000003,
"LogP": 4.460320000000003,
"Molecular Weight": 500.00500000000017,
"QED": 0.2890179817409297
} | C22H18ClN5O3S2 | ['[6*]C(=O)N/N=C/c1c(C)nn([9*])c1Cl', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)N/N=C/c1c(C)nn([9*])c1Cl', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)N/N=C/c1c(C)nn([9*])c1Cl', '[16*]c1ccccc1', ['9', '16']]] |
O=C1Cc2ccccc2C(=O)N1 | {
"ESOL (logS)": -0.9556249999999996,
"LogP": 0.4991,
"Molecular Weight": 161.15999999999997,
"QED": 0.5629828555340198
} | C9H7NO2 | ['O=C1Cc2ccccc2C(=O)N1'] | [] |
CN(C)Cc1c(O)ccc2c1c1c(n2C)C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -4.711292,
"LogP": 2.720900000000001,
"Molecular Weight": 334.375,
"QED": 0.6121740488482788
} | C20H18N2O3 | ['[5*]N(C)C', '[4*]C[8*]', '[16*]c1c(O)ccc2c1c1c(n2C)C(=O)c2ccccc2C1=O'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(O)ccc2c1c1c(n2C)C(=O)c2ccccc2C1=O', ['8', '16']]] |
CC1CNC(=O)CCN1Cc1cc(=O)c2cccc(F)c2[nH]1 | {
"ESOL (logS)": -3.738577399999999,
"LogP": 1.377599999999999,
"Molecular Weight": 303.337,
"QED": 0.8806621704297334
} | C16H18FN3O2 | ['[5*]N1CCC(=O)NCC1C', '[4*]C[8*]', '[14*]c1cc(=O)c2cccc(F)c2[nH]1'] | [['[4*]C[8*]', '[5*]N1CCC(=O)NCC1C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)c2cccc(F)c2[nH]1', ['8', '14']]] |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O | {
"ESOL (logS)": -17.118062500000004,
"LogP": 0.6453700000000062,
"Molecular Weight": 753.7869999999999,
"QED": 0.039074410473318125
} | C35H42F3N11O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', ... |
CN(Cc1cnn(C)c1)C(=O)CCNS(=O)(=O)c1cccs1 | {
"ESOL (logS)": -7.190583200000001,
"LogP": 0.8086,
"Molecular Weight": 342.446,
"QED": 0.8068559469355575
} | C13H18N4O3S2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2c[nH]c3ccccc23)CSSC1(C)C)C(N)=O | {
"ESOL (logS)": -16.566807799999992,
"LogP": -1.422300000000011,
"Molecular Weight": 1143.3639999999998,
"QED": 0.0219847319040628
} | C53H70N14O11S2 | ['[4*][C@H](C(N)=O)[C@@H](C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([15*])CSSC(C)(C)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[8*][C@@H](C)O', '[8*]CCCN=C(N)N', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@H](N)C[8... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C(N)=O)[C@@H](C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([15*])CSSC(C)(C)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC1=O', ['5', '15']], ['[1*]C([6*])=O', '... |
O=C(c1ccno1)N1CCn2cc(Cn3cccn3)nc2C1 | {
"ESOL (logS)": -3.9337942000000004,
"LogP": 0.7719,
"Molecular Weight": 298.3060000000001,
"QED": 0.7131324307850754
} | C14H14N6O2 | ['[1*]C([6*])=O', '[14*]c1ccno1', '[5*]N1CCn2cc([14*])nc2C1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N1CCn2cc([14*])nc2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccno1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCn2cc([14*])nc2C1', ['8', '14']]] |
O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc2ccccn2c1=O | {
"ESOL (logS)": -5.5485142000000005,
"LogP": 2.643300000000001,
"Molecular Weight": 347.29600000000005,
"QED": 0.7922447721260338
} | C17H12F3N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1cnc2ccccn2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CSCC[C@H](N)C(=O)OCCOc1cccc2c1C(=O)c1c(OCCOC(=O)[C@@H](N)CCSC)cc(NC(=O)CCl)cc1C2=O | {
"ESOL (logS)": -17.999528400000003,
"LogP": 2.6441,
"Molecular Weight": 682.2170000000002,
"QED": 0.10114679748602795
} | C30H36ClN3O9S2 | ['[11*]SC', '[1*]C(=O)[C@@H](N)CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cc([16*])c2c(c1)C(=O)c1cccc([16*])c1C2=O', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)[C@@H](N)CC[4*]', '[11*]SC', '[5*]N[5*]', '[1*]C(=O)CCl'] | [['[1*]C(=O)[C@@H](N)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](N)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCl', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['... |
Cc1cc(C)n(-c2ccccc2C#N)n1 | {
"ESOL (logS)": -3.0922108,
"LogP": 2.3608200000000004,
"Molecular Weight": 197.241,
"QED": 0.7037958239104442
} | C12H11N3 | ['[9*]n1nc(C)cc1C', '[16*]c1ccccc1C#N'] | [['[9*]n1nc(C)cc1C', '[16*]c1ccccc1C#N', ['9', '16']]] |
CC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\NC(N)=S)N1O | {
"ESOL (logS)": -4.5911824,
"LogP": 2.3805,
"Molecular Weight": 381.527,
"QED": 0.3147469644806811
} | C16H23N5O2S2 | ['CC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\\NC(N)=S)N1O'] | [] |
COC(=O)CNC(=O)c1cccc(Br)c1 | {
"ESOL (logS)": -4.3347046,
"LogP": 1.3518999999999994,
"Molecular Weight": 272.098,
"QED": 0.8449418021881855
} | C10H10BrNO3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']]] |
O=S(=O)(NCC1(c2ccccc2)CC1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -6.906381000000001,
"LogP": 2.4679,
"Molecular Weight": 345.4200000000002,
"QED": 0.9040870872702425
} | C18H19NO4S | ['[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
COC(C)(C)c1noc(CCCC(=O)NC(C)C)n1 | {
"ESOL (logS)": -7.426931,
"LogP": 1.7983999999999998,
"Molecular Weight": 269.34499999999997,
"QED": 0.8163245669988899
} | C13H23N3O3 | ['[3*]OC', '[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C([8*])(C)C', ['3', '4']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CCCCCCCCCCCCCCCNC1CCN(CCNC(=O)[C@@H](N)CCCCN)CC1 | {
"ESOL (logS)": -22.216829800000003,
"LogP": 4.704100000000003,
"Molecular Weight": 481.8140000000004,
"QED": 0.15859210132075702
} | C28H59N5O | ['[4*]CCCCCCCCCCCCCCC', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCCCN'] | [['[1*]C(=O)[C@@H](N)CCCCN', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
CCCNC(=O)Cn1nc(-c2nccc3ccccc23)oc1=O | {
"ESOL (logS)": -6.008390800000001,
"LogP": 1.5776999999999997,
"Molecular Weight": 312.3290000000001,
"QED": 0.7721923000902248
} | C16H16N4O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])oc1=O', '[14*]c1nccc2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[9*]n1nc([14*])oc1=O', '[14*]c1nccc2ccccc12', ['14', '14']]] |
Cc1cccc(N(C)C(=O)Cn2c(=O)oc3cc(Cl)ccc32)c1 | {
"ESOL (logS)": -5.874951800000001,
"LogP": 3.2193200000000015,
"Molecular Weight": 330.771,
"QED": 0.7405974019868249
} | C17H15ClN2O3 | ['[16*]c1cccc(C)c1', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2cc(Cl)ccc21'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2cc(Cl)ccc21', ['8', '9']]] |
Cc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O | {
"ESOL (logS)": -2.6536538000000007,
"LogP": -0.0567799999999995,
"Molecular Weight": 284.74600000000004,
"QED": 0.7901947068106321
} | C7H9ClN2O4S2 | ['Cc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O'] | [] |
COc1cccc(N2CCN(CC(=O)NC(C(C)=O)C(C)C)CC2)c1 | {
"ESOL (logS)": -7.7528558,
"LogP": 1.5469999999999993,
"Molecular Weight": 347.4590000000001,
"QED": 0.8107853013199661
} | C19H29N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C(C)=O)C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C(C(C)=O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NC2CCCC2)C1 | {
"ESOL (logS)": -4.7723216000000015,
"LogP": 0.563600000000001,
"Molecular Weight": 303.4280000000001,
"QED": 0.82499925659764
} | C13H25N3O3S | ['[15*][C@@H]1CCCN(S(=O)(=O)N(C)C)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1CCCN(S(=O)(=O)N(C)C)C1', ['6', '15']]] |
O=C(CCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)NCCCCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | {
"ESOL (logS)": -16.580292399999998,
"LogP": 2.1300000000000017,
"Molecular Weight": 884.9019999999995,
"QED": 0.11473162002947401
} | C42H46F2N12O8 | ['[1*]C(=O)CCC([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCOCC1', '[9*]n1c([14*])nc2ccccc21', '[8*]C(F)F', '[5*]N[5*]', '[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[10*]N1C(=O)c2cccc([16*])c2C1=O', '[15*]C1CCC(=O)NC1=O'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])nc([14*]... |
Cc1cccc2sc(-c3ccccc3)c([O-])[n+]12 | {
"ESOL (logS)": -3.5417196000000004,
"LogP": 2.535820000000001,
"Molecular Weight": 241.31500000000003,
"QED": 0.6014455144951297
} | C14H11NOS | ['[14*]c1sc2cccc(C)[n+]2c1[O-]', '[16*]c1ccccc1'] | [['[14*]c1sc2cccc(C)[n+]2c1[O-]', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)C[C@@H](NC(=O)C1CCC(C)CC1)C(=O)NCc1cccnc1 | {
"ESOL (logS)": -8.7566694,
"LogP": 3.0550000000000015,
"Molecular Weight": 345.487,
"QED": 0.7977133335490535
} | C20H31N3O2 | ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC(C)CC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[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(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC(C)CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccc(Cl)c(F)c1 | {
"ESOL (logS)": -5.6765602,
"LogP": 0.9282000000000004,
"Molecular Weight": 356.741,
"QED": 0.5946159514614768
} | C14H14ClFN4O4 | ['[4*]CC', '[5*]N[5*]', '[14*]c1[nH]c(=O)n(O)c(=O)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1[nH]c(=O)n(O)c(=O)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(=O)n(O)c(=O)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(F)c1', ['8', '16']]] |
Cc1ccc(OCC#CCNC(=O)c2cc(=O)c3ccccc3o2)cn1 | {
"ESOL (logS)": -6.018250200000001,
"LogP": 2.3086200000000003,
"Molecular Weight": 348.35800000000006,
"QED": 0.7319004796933948
} | C20H16N2O4 | ['[16*]c1ccc(C)nc1', '[3*]O[3*]', '[4*]CC#CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)nc1', ['3', '16']], ['[4*]CC#CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1', ['6', '14']]] |
CC(C)(C)C[C@H]1CCCN1C(=O)NCCCOC1CCOCC1 | {
"ESOL (logS)": -8.045031200000002,
"LogP": 3.1823000000000015,
"Molecular Weight": 326.48100000000017,
"QED": 0.7627769927419672
} | C18H34N2O3 | ['[8*]CC(C)(C)C', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[15*]C1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCOCC1', ['3', '15']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC(C)(C)C', '[5*]N1CCC[C@@H]1[13*]', ['8', '13']]] |
Cc1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)nn1 | {
"ESOL (logS)": -4.181290000000001,
"LogP": 2.13912,
"Molecular Weight": 297.3620000000001,
"QED": 0.9222840180623709
} | C16H19N5O | ['[14*]c1ccc(C)nn1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc(C)nn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -9.241883400000003,
"LogP": 4.524300000000004,
"Molecular Weight": 372.5120000000001,
"QED": 0.6896920555831786
} | C25H28N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CNC(=O)N2CCC(CC(N)=O)CC2)cc1F | {
"ESOL (logS)": -6.242600599999999,
"LogP": 1.6312999999999998,
"Molecular Weight": 323.36800000000005,
"QED": 0.8635439665034874
} | C16H22FN3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[8*]CC(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
NC(=O)N1CCC(C(=O)Nc2ccc(Br)cc2)CC1 | {
"ESOL (logS)": -4.4507318,
"LogP": 2.1783,
"Molecular Weight": 326.1940000000001,
"QED": 0.8739444286649802
} | C13H16BrN3O2 | ['[1*]C(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(N)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=C(O)/C=C\c1ccc(O)c(O)c1 | {
"ESOL (logS)": -2.7942138,
"LogP": 1.1956,
"Molecular Weight": 180.159,
"QED": 0.47162133314166776
} | C9H8O4 | ['[7*]=CC(=O)O', '[7*]=Cc1ccc(O)c(O)c1'] | [['[7*]=CC(=O)O', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']]] |
C=CCN(CC=C)C(=O)c1ccc(Br)cc1N | {
"ESOL (logS)": -6.964781,
"LogP": 2.8455000000000004,
"Molecular Weight": 295.18,
"QED": 0.6704220057193063
} | C13H15BrN2O | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC=C', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1N'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1N', ['6', '16']]] |
Cn1c(C(N)=O)cc2c1CN(C(=O)C1CC(=O)N(C3CC3)C1)CC2 | {
"ESOL (logS)": -3.7907536000000004,
"LogP": 0.019599999999999396,
"Molecular Weight": 330.38800000000015,
"QED": 0.8472013093472252
} | C17H22N4O3 | ['[5*]N1CCc2cc([14*])n(C)c2C1', '[6*]C(N)=O', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc([14*])n(C)c2C1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCc2cc([14*])n(C)c2C1', ['6', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[15*]C1CC1', ['10', '15']]] |
COC(=O)CNC(=O)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -3.8444227999999994,
"LogP": 1.070699999999999,
"Molecular Weight": 232.23900000000003,
"QED": 0.7774636974792157
} | C12H12N2O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
CCC(C)NC(=O)c1cccc(CNS(=O)(=O)N(C)C)c1 | {
"ESOL (logS)": -7.3330896,
"LogP": 1.1109,
"Molecular Weight": 313.42300000000006,
"QED": 0.7913381477375442
} | C14H23N3O3S | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]NS(=O)(=O)N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]NS(=O)(=O)N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(OCc1ccc([N+](=O)[O-])cc1)C1CCCCC1 | {
"ESOL (logS)": -6.195945600000001,
"LogP": 3.218300000000002,
"Molecular Weight": 263.29299999999995,
"QED": 0.4748371059541574
} | C14H17NO4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
COc1ccc(OC)c2c1CC1c3cc(Cc4ccc(N5CCCCC5)cc4)sc3CCN1C2 | {
"ESOL (logS)": -9.934151000000007,
"LogP": 6.001900000000006,
"Molecular Weight": 474.67000000000036,
"QED": 0.4526645995595023
} | C29H34N2O2S | ['[3*]OC', '[14*]c1cc2c(s1)CCN1Cc3c([16*])ccc([16*])c3CC21', '[3*]OC', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[3*]OC', '[14*]c1cc2c(s1)CCN1Cc3c([16*])ccc([16*])c3CC21', ['3', '16']], ['[3*]OC', '[14*]c1cc2c(s1)CCN1Cc3c([16*])ccc([16*])c3CC21', ['3', '16']], ['[5*]N1CCCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[14*]c1cc2c(s1)CCN1Cc3c([16*])ccc([16*])c3CC21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1'... |
CC(=O)c1cnoc1-c1ccc(OC(C)(C)C)cc1 | {
"ESOL (logS)": -5.748236,
"LogP": 3.7215000000000025,
"Molecular Weight": 259.30499999999995,
"QED": 0.7881249925120697
} | C15H17NO3 | ['[6*]C(C)=O', '[14*]c1oncc1[16*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(C)=O', '[14*]c1oncc1[16*]', ['6', '16']], ['[14*]c1oncc1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccccc1C(=O)N1CCC(Cn2ccnn2)CC1 | {
"ESOL (logS)": -5.4908774,
"LogP": 1.8390999999999997,
"Molecular Weight": 300.362,
"QED": 0.864200242590296
} | C16H20N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CNC(=O)C1(C)CN(S(=O)(=O)c2cccc(F)c2)CCO1 | {
"ESOL (logS)": -3.9127138,
"LogP": 0.35129999999999995,
"Molecular Weight": 316.3540000000001,
"QED": 0.8730235338566986
} | C13H17FN2O4S | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCOC([13*])(C)C1', '[12*]S(=O)(=O)c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N1CCOC([13*])(C)C1', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCOC([13*])(C)C1', ['6', '13']]] |
CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCCC(=O)O)CC1 | {
"ESOL (logS)": -18.297907600000002,
"LogP": 7.385700000000008,
"Molecular Weight": 770.7929999999997,
"QED": 0.14164526268469896
} | C36H40F6N4O6S | ['[8*]CCC', '[5*]N1CCCC([15*])([15*])[C@H]1[13*]', '[1*]C([6*])=O', '[16*]c1ccncc1[16*]', '[8*]C(F)(F)F', '[3*]O[3*]', '[14*]c1cc([16*])cs1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCCCC(=O)O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCCC([15*])([15*])[C@H]1[13*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCC(=O)O', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])cs1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]'... |
CC(CCC1CCCC1)NC(=O)NCCC(=O)N1CCCCC1 | {
"ESOL (logS)": -8.681255200000003,
"LogP": 3.0471000000000013,
"Molecular Weight": 323.48100000000017,
"QED": 0.7562517882878308
} | C18H33N3O2 | ['[4*]C(C)CC[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN1CCO[C@H](C)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -13.814827800000003,
"LogP": 3.161200000000002,
"Molecular Weight": 585.6890000000005,
"QED": 0.39730673854167486
} | C28H38F3N3O5S | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCO[C@H](C)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCO[C@H](C)C1', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([... |
COC(=O)C(NC(=O)c1ccc(N)c(C)c1)C(C)C | {
"ESOL (logS)": -4.990725599999999,
"LogP": 1.5046199999999996,
"Molecular Weight": 264.325,
"QED": 0.6376295558964846
} | C14H20N2O3 | ['[3*]OC', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(N)c(C)c1'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(N)c(C)c1', ['6', '16']]] |
Cl.O=C(/C=C/c1ccc(F)cc1)Nc1cccc(OCC2CCNCC2)c1 | {
"ESOL (logS)": -9.068507200000003,
"LogP": 4.277800000000003,
"Molecular Weight": 390.88600000000025,
"QED": 0.7237240442385053
} | C21H24ClFN2O2 | ['Cl', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCNCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', ['7', '7']], ['[4*]C[8*]', '[15*]C1CCNCC1', ['8', '15']]] |
COc1ccc([C@@]2(O)CCN3C[C@@H]4c5ccccc5CCc5cccc(c54)[C@H]3C2)c(OC)c1.Cl | {
"ESOL (logS)": -8.092270400000004,
"LogP": 5.394400000000006,
"Molecular Weight": 478.0320000000002,
"QED": 0.5484947641252443
} | C29H32ClNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[15*][C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[15*][C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1', '[16*]c1ccc([16*])c([16*])c1', ['15', '16']]] |
Cc1nc(N)nc2c1cc(-c1cnn(C)c1)c(=O)n2[C@H]1CC[C@H](OCC(N)=O)CC1 | {
"ESOL (logS)": -6.038067800000001,
"LogP": 1.0682199999999997,
"Molecular Weight": 411.4660000000003,
"QED": 0.6387038025252565
} | C20H25N7O3 | ['[9*]n1c(=O)c([16*])cc2c(C)nc(N)nc21', '[16*]c1cnn(C)c1', '[15*][C@H]1CC[C@H]([15*])CC1', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['3', '15']], ['[9*]n1c(=O)c([16*])cc2c(C)nc(N)nc21', '[15*][C@H]1CC[C@H]([15*])CC1', ['9', '15']], ['[9*]n1c(=O)c([16*])cc2c(C)nc(N)nc21', '[16*]c1cnn(C)c1', ['16', '16']]] |
CC(=O)Nc1ccc(NCC(O)c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -6.777244400000002,
"LogP": 2.9296000000000015,
"Molecular Weight": 288.322,
"QED": 0.7924577375258862
} | C16H17FN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(COCc1cc(-c2ccco2)on1)N1CCc2ccccc2C1 | {
"ESOL (logS)": -7.220593600000002,
"LogP": 3.036100000000002,
"Molecular Weight": 338.36300000000006,
"QED": 0.715106489148243
} | C19H18N2O4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[14*]c1ccco1', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1ccco1', ['14', '14']]] |
Cc1ccc(NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1 | {
"ESOL (logS)": -7.775522400000003,
"LogP": 5.920540000000004,
"Molecular Weight": 373.48100000000017,
"QED": 0.43655892008775277
} | C22H19N3OS | ['[16*]c1ccc(C)cc1', '[5*]NC(=S)N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nc2cc(C)ccc2o1'] | [['[5*]NC(=S)N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1nc2cc(C)ccc2o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(C)CC1=CC(=N)C(C)(C)O1 | {
"ESOL (logS)": -3.888293500000001,
"LogP": 2.7449700000000012,
"Molecular Weight": 167.25199999999998,
"QED": 0.6736048151508384
} | C10H17NO | ['CC(C)CC1=CC(=N)C(C)(C)O1'] | [] |
CS(=O)(=O)N1CCCN(C(=O)CCn2ccc3ccccc32)CC1 | {
"ESOL (logS)": -5.6635662,
"LogP": 1.5252999999999999,
"Molecular Weight": 349.45600000000013,
"QED": 0.8408024711089767
} | C17H23N3O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCCN([5*])CC1', '[1*]C(=O)CC[8*]', '[9*]n1ccc2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C(=O)CC[8*]', '[9*]n1ccc2ccccc21', ['8', '9']]] |
O=C(c1cccs1)N1CCc2c(nc(N3CCCC3)[nH]c2=O)C1 | {
"ESOL (logS)": -3.9995236000000003,
"LogP": 1.6300999999999999,
"Molecular Weight": 330.41300000000007,
"QED": 0.9085583894355946
} | C16H18N4O2S | ['[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N1CCc2c(nc([14*])[nH]c2=O)C1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c(nc([14*])[nH]c2=O)C1', ['1', '5']], ['[5*]N1CCCC1', '[5*]N1CCc2c(nc([14*])[nH]c2=O)C1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CCCCNC(=S)N/N=C/c1ccc(C)s1 | {
"ESOL (logS)": -6.465965000000001,
"LogP": 2.6546200000000013,
"Molecular Weight": 255.412,
"QED": 0.3674495472971606
} | C11H17N3S2 | ['[4*]CCCC', '[5*]NC(=S)N/N=C/c1ccc(C)s1'] | [['[4*]CCCC', '[5*]NC(=S)N/N=C/c1ccc(C)s1', ['4', '5']]] |
C=C(C)COc1cccc(C(=O)Nc2ccccc2NC(C)=O)c1 | {
"ESOL (logS)": -8.388042,
"LogP": 3.8522000000000016,
"Molecular Weight": 324.38000000000005,
"QED": 0.7930987228774125
} | C19H20N2O3 | ['[4*]CC(=C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1'... |
Cc1ccc(C)c(CSc2nc3c(=O)[nH]cnc3n2C)c1 | {
"ESOL (logS)": -5.1428156000000005,
"LogP": 2.565740000000001,
"Molecular Weight": 300.38700000000006,
"QED": 0.755111195638997
} | C15H16N4OS | ['[16*]c1cc(C)ccc1C', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc2c(=O)[nH]cnc2n1C'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cc(C)ccc1C', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2c(=O)[nH]cnc2n1C', ['11', '14']]] |
COc1cc(/C=C2/S/C(=N\C(C)=O)NC2=O)cc(Br)c1OCC(=O)[O-] | {
"ESOL (logS)": -6.1035520000000005,
"LogP": 0.6927999999999996,
"Molecular Weight": 428.2400000000002,
"QED": 0.686295734345367
} | C15H12BrN2O6S- | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c(Br)c1', '[7*]=C1S/C(=N\\C(C)=O)NC1=O', '[3*]O[3*]', '[4*]CC(=O)[O-]'] | [['[3*]O[3*]', '[4*]CC(=O)[O-]', ['3', '4']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c(Br)c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1cc([16*])c([16*])c(Br)c1', ['3', '16']], ['[7*]=Cc1cc([16*])c([16*])c(Br)c1', '[7*]=C1S/C(=N\\C(C)=O)NC1=O', ['7', '7']]] |
COc1ccc(NC(=O)c2ccc3oc(=O)n(C)c3c2)cc1 | {
"ESOL (logS)": -5.0206596,
"LogP": 2.3924000000000003,
"Molecular Weight": 298.298,
"QED": 0.8054636076913494
} | C16H14N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2oc(=O)n(C)c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2oc(=O)n(C)c2c1', ['6', '16']]] |
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(Br)cc1 | {
"ESOL (logS)": -6.591097600000003,
"LogP": 4.879100000000005,
"Molecular Weight": 386.33299999999997,
"QED": 0.795445299447275
} | C21H24BrNO | ['[5*]N1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[4*]C[8*]', '[5*]N1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Cc1ccsc1-c1cc(C(=O)O)c2c(ccc3ccccc32)n1 | {
"ESOL (logS)": -6.263752600000002,
"LogP": 5.123120000000004,
"Molecular Weight": 319.38500000000005,
"QED": 0.5214757607297694
} | C19H13NO2S | ['[14*]c1sccc1C', '[14*]c1cc([16*])c2c(ccc3ccccc32)n1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1cc([16*])c2c(ccc3ccccc32)n1', ['6', '16']], ['[14*]c1sccc1C', '[14*]c1cc([16*])c2c(ccc3ccccc32)n1', ['14', '14']]] |
O=C(O)c1ccc2nc3ccc(OCCO)cc3c(=O)n2c1 | {
"ESOL (logS)": -4.711384000000001,
"LogP": 0.9169999999999998,
"Molecular Weight": 300.27000000000004,
"QED": 0.694702639798358
} | C15H12N2O5 | ['[6*]C(=O)O', '[16*]c1ccc2nc3ccc([16*])cn3c(=O)c2c1', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2nc3ccc([16*])cn3c(=O)c2c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc2nc3ccc([16*])cn3c(=O)c2c1', ['6', '16']]] |
Nc1cc(NC(=O)CCCn2ccccc2=O)ccc1F | {
"ESOL (logS)": -6.1904770000000005,
"LogP": 1.9885000000000002,
"Molecular Weight": 289.31,
"QED": 0.826314404078043
} | C15H16FN3O2 | ['[16*]c1ccc(F)c(N)c1', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[9*]n1ccccc1=O'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(N)c1', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[9*]n1ccccc1=O', ['8', '9']]] |
CCC(Cc1ccc2c(c1)NCCO2)N1CC(C)OC(C)C1 | {
"ESOL (logS)": -6.1978468000000015,
"LogP": 2.9212000000000016,
"Molecular Weight": 304.434,
"QED": 0.9271659684392665
} | C18H28N2O2 | ['[4*]C(C[8*])CC', '[16*]c1ccc2c(c1)NCCO2', '[5*]N1CC(C)OC(C)C1'] | [['[4*]C(C[8*])CC', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[4*]C(C[8*])CC', '[16*]c1ccc2c(c1)NCCO2', ['8', '16']]] |
CCOC(C)C(=O)Nc1ccc(C(=O)c2nccn2C)cc1 | {
"ESOL (logS)": -7.0215432,
"LogP": 2.0145999999999997,
"Molecular Weight": 301.34600000000006,
"QED": 0.8284068450135798
} | C16H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[14*]c1nccn1C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1nccn1C', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1ccc(S(=O)(=O)N2CCCCC2)c(C)c1NS(C)(=O)=O | {
"ESOL (logS)": -5.783349,
"LogP": 1.84954,
"Molecular Weight": 346.474,
"QED": 0.9016574641445034
} | C14H22N2O4S2 | ['[12*]S(=O)(=O)c1ccc(C)c([16*])c1C', '[5*]N1CCCCC1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1C', ['5', '12']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1C', ['5', '16']]] |
COCCOCC1NCCc2ccc(O)c(F)c21 | {
"ESOL (logS)": -5.5968848,
"LogP": 1.3810999999999996,
"Molecular Weight": 255.28899999999996,
"QED": 0.7804819953851398
} | C13H18FNO3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC1NCCc2ccc(O)c(F)c21'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC1NCCc2ccc(O)c(F)c21', ['3', '4']]] |
COC(=O)c1cccc(NC(=O)Cn2c(C)csc2=O)c1 | {
"ESOL (logS)": -5.2727442,
"LogP": 1.6435199999999999,
"Molecular Weight": 306.343,
"QED": 0.8712219079885133
} | C14H14N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(C)csc1=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)csc1=O', ['8', '9']]] |
C=CCOc1ccc(CN2CCCC(c3nncn3C)C2)cc1OC | {
"ESOL (logS)": -8.4910496,
"LogP": 2.7681000000000013,
"Molecular Weight": 342.4430000000001,
"QED": 0.7243712621469557
} | C19H26N4O2 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[14*]c1nncn1C', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[14*]c1nncn1C', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
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