smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCc1oc(C)nc1CCOc1ccc(CC2SC(=O)NC2=O)cc1 | {
"ESOL (logS)": -8.7211396,
"LogP": 3.061020000000001,
"Molecular Weight": 360.43500000000006,
"QED": 0.8171784089192042
} | C18H20N2O4S | ['[8*]CC', '[14*]c1nc(C)oc1[14*]', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*]C1SC(=O)NC1=O'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[13*]C1SC(=O)NC1=O', ['8', '13']], ['[8*]CC', '[14*]c1nc(C)oc1[14*]', ['8', '14']], ['[4*]CC[8*]', '[14*]c1nc(C)oc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN(CC)C(=O)CN1CCCC(c2nccn2C)C1 | {
"ESOL (logS)": -5.926857,
"LogP": 1.4678999999999993,
"Molecular Weight": 278.40000000000003,
"QED": 0.8187715727663141
} | C15H26N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', '[14*]c1nccn1C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[14*]c1nccn1C', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CC(C)(Cc1cccc(Cl)c1)C(=O)NCc1n[nH]c(=O)[nH]1 | {
"ESOL (logS)": -6.0893628,
"LogP": 1.6364999999999996,
"Molecular Weight": 308.769,
"QED": 0.7839105405839243
} | C14H17ClN4O2 | ['[1*]C(=O)C(C)(C)C[8*]', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1'] | [['[1*]C(=O)C(C)(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1', ['8', '14']], ['[1*]C(=O)C(C)(C)C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
N#Cc1cccc(CNc2cnn(-c3ccccc3)c2)c1 | {
"ESOL (logS)": -6.285157800000001,
"LogP": 3.3560800000000013,
"Molecular Weight": 274.327,
"QED": 0.7933606917573426
} | C17H14N4 | ['[16*]c1cccc(C#N)c1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
Cc1ccc(C(=O)C(C)OC(=O)c2ccco2)cc1 | {
"ESOL (logS)": -6.037511200000001,
"LogP": 3.0162200000000015,
"Molecular Weight": 258.27299999999997,
"QED": 0.6244835891983271
} | C15H14O4 | ['[16*]c1ccc(C)cc1', '[4*]C(C)C([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C([6*])=O', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C(C)C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cn(C)c2ccccc12 | {
"ESOL (logS)": -6.911170000000002,
"LogP": 3.5058400000000027,
"Molecular Weight": 349.4340000000001,
"QED": 0.7836130981662139
} | C21H23N3O2 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12', ['6', '16']]] |
O=C(CCCN1CC[C@H]2c3cccc4c3N(CCO4)[C@H]2CC1)c1ccc(F)cc1 | {
"ESOL (logS)": -8.398834000000003,
"LogP": 4.249200000000004,
"Molecular Weight": 394.4900000000002,
"QED": 0.7101154190793645
} | C24H27FN2O2 | ['[4*]CCCC([6*])=O', '[5*]N1CC[C@H]2c3cccc4c3N(CCO4)[C@H]2CC1', '[16*]c1ccc(F)cc1'] | [['[4*]CCCC([6*])=O', '[5*]N1CC[C@H]2c3cccc4c3N(CCO4)[C@H]2CC1', ['4', '5']], ['[4*]CCCC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
Nc1cccc(-c2nnc(CC3=CCCCC3)o2)c1 | {
"ESOL (logS)": -5.430861200000002,
"LogP": 3.3617000000000026,
"Molecular Weight": 255.32099999999994,
"QED": 0.6742969699002805
} | C15H17N3O | ['[16*]c1cccc(N)c1', '[14*]c1nnc([14*])o1', '[8*]CC1=CCCCC1'] | [['[8*]CC1=CCCCC1', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc(N)c1', ['14', '16']]] |
Cc1nc2sc(-c3ccc(Cl)cc3)nc2c(=O)[nH]1 | {
"ESOL (logS)": -3.8672678000000005,
"LogP": 3.008420000000001,
"Molecular Weight": 277.736,
"QED": 0.74373874050922
} | C12H8ClN3OS | ['[14*]c1nc2c(=O)[nH]c(C)nc2s1', '[16*]c1ccc(Cl)cc1'] | [['[14*]c1nc2c(=O)[nH]c(C)nc2s1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CN1CCN(CCCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1 | {
"ESOL (logS)": -14.518948400000005,
"LogP": 5.390000000000004,
"Molecular Weight": 602.7820000000002,
"QED": 0.17765869824540106
} | C32H34N4O4S2 | ['[5*]N1CCN(C)CC1', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=C1SC(=S)N(... |
OCC(NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1ccccc1 | {
"ESOL (logS)": -4.207891000000002,
"LogP": -1.6358999999999975,
"Molecular Weight": 282.34000000000003,
"QED": 0.37401474091966974
} | C14H22N2O4 | ['[4*]C([8*])CO', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@H]1N[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO', '[16*]c1ccccc1'] | [['[4*]C([8*])CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1N[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[8*]CO', '[13*][C@H]1N[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[4*]C([8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1cc(Br)ccc1O)C1CC(c2ccccc2Cl)=NO1 | {
"ESOL (logS)": -6.599042000000001,
"LogP": 3.939800000000001,
"Molecular Weight": 395.64000000000004,
"QED": 0.7733892358824768
} | C16H12BrClN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Br)ccc1O', '[13*]C1CC(c2ccccc2Cl)=NO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Br)ccc1O', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CC(c2ccccc2Cl)=NO1', ['6', '13']]] |
Cc1cc(C)n(-c2ncnc(NCc3ccco3)c2N)n1 | {
"ESOL (logS)": -5.2706598,
"LogP": 2.0664399999999996,
"Molecular Weight": 284.32300000000004,
"QED": 0.7611930213619248
} | C14H16N6O | ['[9*]n1nc(C)cc1C', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1nc(C)cc1C', '[14*]c1ncnc([14*])c1N', ['9', '14']]] |
CCCN(Cc1ccccc1)C(=O)Nc1ccn(C)n1 | {
"ESOL (logS)": -6.769028400000002,
"LogP": 2.864200000000001,
"Molecular Weight": 272.352,
"QED": 0.9095334308978336
} | C15H20N4O | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccn(C)n1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCC(O)c1ccc([C@H]2[C@@H](Cl)C[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)cc1 | {
"ESOL (logS)": -15.489395800000006,
"LogP": 6.819800000000007,
"Molecular Weight": 441.43900000000025,
"QED": 0.21258725307762877
} | C24H34Cl2O3 | ['[8*]C(O)CCCCC', '[16*]c1ccc([16*])cc1', '[15*][C@@H]1[C@@H]([15*])[C@@H](Cl)C[C@H]1Cl', '[7*]=CC[8*]', '[7*]=CCCCC(=O)O'] | [['[7*]=CC[8*]', '[7*]=CCCCC(=O)O', ['7', '7']], ['[7*]=CC[8*]', '[15*][C@@H]1[C@@H]([15*])[C@@H](Cl)C[C@H]1Cl', ['8', '15']], ['[8*]C(O)CCCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*][C@@H]1[C@@H]([15*])[C@@H](Cl)C[C@H]1Cl', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CCCNC(=O)C1CCCN(C(=O)C(C)NC(=O)c2ccco2)C1 | {
"ESOL (logS)": -6.696005799999999,
"LogP": 1.1626999999999998,
"Molecular Weight": 335.40400000000005,
"QED": 0.8159955452929737
} | C17H25N3O4 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1'... |
CC(NC(=O)N1CC2CCCCC2C1)c1ccn(C)c1 | {
"ESOL (logS)": -4.667606200000001,
"LogP": 2.9177000000000017,
"Molecular Weight": 275.39599999999996,
"QED": 0.8850451304809301
} | C16H25N3O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC2CCCCC2C1', '[16*]c1ccn(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC2CCCCC2C1', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccn(C)c1', ['8', '16']]] |
C=CCN1CC2=C(C1=O)C(c1cccc(F)c1)NC(=O)N2 | {
"ESOL (logS)": -4.498219799999999,
"LogP": 1.4619,
"Molecular Weight": 287.29400000000004,
"QED": 0.8268605097200178
} | C15H14FN3O2 | ['[8*]CC=C', '[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', '[16*]c1cccc(F)c1'] | [['[8*]CC=C', '[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', ['8', '10']], ['[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', '[16*]c1cccc(F)c1', ['13', '16']]] |
Fc1ccccc1COC1CCN(CC(F)(F)F)CC1 | {
"ESOL (logS)": -6.596455600000002,
"LogP": 3.3690000000000024,
"Molecular Weight": 291.288,
"QED": 0.7886620437763819
} | C14H17F4NO | ['[16*]c1ccccc1F', '[4*]C[8*]', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[4*]CC(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[4*]CC(F)(F)F', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CNc1cccc(Cl)c1Oc1ccccc1CCO | {
"ESOL (logS)": -7.2686002000000025,
"LogP": 3.708800000000003,
"Molecular Weight": 277.75100000000003,
"QED": 0.8753554143317336
} | C15H16ClNO2 | ['[5*]NC', '[16*]c1cccc(Cl)c1[16*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]CCO'] | [['[3*]O[3*]', '[16*]c1cccc(Cl)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]NC', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[8*]CCO', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)N[C@](C)(Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1)C2 | {
"ESOL (logS)": -15.190523800000001,
"LogP": 5.248600000000003,
"Molecular Weight": 616.7590000000002,
"QED": 0.1877027278114019
} | C35H44N4O6 | ['[15*][C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@]([4*])(C)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)CCC(=O)O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@]([4*])(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C', ['3', '15']], ['[1*]C(=O)[C@@]([4*])(C)C[8*]', '[5*]N[5*]', ['4', '5']... |
Cc1ccccc1CNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 | {
"ESOL (logS)": -10.225748000000006,
"LogP": 7.956420000000009,
"Molecular Weight": 561.8070000000002,
"QED": 0.3805317468846303
} | C36H51NO4 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
NS(=O)(=O)c1ccc(CCC(=O)NC(C2CC2)C2CC2)cc1 | {
"ESOL (logS)": -7.679048,
"LogP": 1.5713999999999995,
"Molecular Weight": 322.43,
"QED": 0.79831045018655
} | C16H22N2O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
Cc1cccc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)n1 | {
"ESOL (logS)": -5.1221684,
"LogP": 1.3321199999999997,
"Molecular Weight": 324.3440000000001,
"QED": 0.7810806773444401
} | C16H16N6O2 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[9*]n1nc([14*])ccc1=O', '[9*]n1cccn1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C(=O)C([8*])C', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1cccn1', '[9*]n1nc([14*])ccc1=O', ['9', '14']]] |
COc1cccc(/C(C)=N/NC(=O)[C@@H]2C[C@H]2c2ccccc2)c1 | {
"ESOL (logS)": -7.2915952000000015,
"LogP": 3.339100000000002,
"Molecular Weight": 308.381,
"QED": 0.6801181510012718
} | C19H20N2O2 | ['[3*]OC', '[6*]C(=O)N/N=C(\\C)c1cccc([16*])c1', '[15*][C@@H]1C[C@H]1[15*]', '[16*]c1ccccc1'] | [['[3*]OC', '[6*]C(=O)N/N=C(\\C)c1cccc([16*])c1', ['3', '16']], ['[6*]C(=O)N/N=C(\\C)c1cccc([16*])c1', '[15*][C@@H]1C[C@H]1[15*]', ['6', '15']], ['[15*][C@@H]1C[C@H]1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
O=c1c2ccsc2ncn1Cc1ccc2ncccc2c1 | {
"ESOL (logS)": -4.7331112000000015,
"LogP": 3.054500000000001,
"Molecular Weight": 293.35100000000006,
"QED": 0.5704768792108124
} | C16H11N3OS | ['[9*]n1cnc2sccc2c1=O', '[8*]C[8*]', '[16*]c1ccc2ncccc2c1'] | [['[8*]C[8*]', '[9*]n1cnc2sccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc2ncccc2c1', ['8', '16']]] |
N#Cc1c(C#N)c(SSc2c(C#N)c(C#N)c(N)n2-c2cccc3ccccc23)n(-c2cccc3ccccc23)c1N | {
"ESOL (logS)": -10.761552800000004,
"LogP": 7.024920000000004,
"Molecular Weight": 578.686,
"QED": 0.20648751102569635
} | C32H18N8S2 | ['[9*]n1c([14*])c(C#N)c(C#N)c1N', '[11*]SS[11*]', '[9*]n1c([14*])c(C#N)c(C#N)c1N', '[16*]c1cccc2ccccc12', '[16*]c1cccc2ccccc12'] | [['[9*]n1c([14*])c(C#N)c(C#N)c1N', '[16*]c1cccc2ccccc12', ['9', '16']], ['[9*]n1c([14*])c(C#N)c(C#N)c1N', '[16*]c1cccc2ccccc12', ['9', '16']], ['[11*]SS[11*]', '[9*]n1c([14*])c(C#N)c(C#N)c1N', ['11', '14']], ['[11*]SS[11*]', '[9*]n1c([14*])c(C#N)c(C#N)c1N', ['11', '14']]] |
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@H]3C[C@H]32)c2ccncc12 | {
"ESOL (logS)": -7.532906200000001,
"LogP": 2.4195,
"Molecular Weight": 483.3260000000002,
"QED": 0.4411256985170356
} | C21H19BrN6O3 | ['[6*]C(C)=O', '[9*]n1nc([14*])c2cnccc21', '[1*]C(=O)C[8*]', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cccc(Br)n1'] | [['[1*]C(=O)C[8*]', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc(Br)n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', ['6', '13']], ['[6*]C(C)=O', '[9*]n1nc([14*])c2cnccc21', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nc([1... |
CCCNC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1 | {
"ESOL (logS)": -6.7804806000000015,
"LogP": 3.4166000000000025,
"Molecular Weight": 337.42300000000006,
"QED": 0.8979063565580647
} | C20H23N3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(OCCO)CCCCC1 | {
"ESOL (logS)": -14.351763400000001,
"LogP": 6.088220000000006,
"Molecular Weight": 666.8039999999997,
"QED": 0.16144940040804567
} | C36H38N6O5S | ['[9*]n1ncc([16*])c1C', '[14*]c1ccc([16*])c([14*])n1', '[5*]N1CCc2cccc([16*])c2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2s1', '[6*]C(=O)O', '[8*]C[8*]', '[15*]C1([15*])CCCCC1', '[3*]O[3*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1([15*])CCCCC1', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[5*]N1CCc2cccc([16*])c2C1', '[14*]c1ccc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[6*]C(=O)O', '[14*]c1ccc([16*])c([14*])n1', ['6', '14']], [... |
O=C1CSC(c2ccccc2)N1c1nc2cc3sc(N4C(=O)CSC4c4ccccc4)nc3cc2s1 | {
"ESOL (logS)": -9.733504800000002,
"LogP": 6.463200000000005,
"Molecular Weight": 546.7240000000002,
"QED": 0.25765946006312995
} | C26H18N4O2S4 | ['[10*]N1C(=O)CSC1[13*]', '[16*]c1ccccc1', '[14*]c1nc2cc3sc([14*])nc3cc2s1', '[10*]N1C(=O)CSC1[13*]', '[16*]c1ccccc1'] | [['[10*]N1C(=O)CSC1[13*]', '[14*]c1nc2cc3sc([14*])nc3cc2s1', ['10', '14']], ['[10*]N1C(=O)CSC1[13*]', '[14*]c1nc2cc3sc([14*])nc3cc2s1', ['10', '14']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1ccccc1', ['13', '16']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)[C@H](O)C(F)(F)F)c(F)c1 | {
"ESOL (logS)": -7.507892600000001,
"LogP": 2.9578000000000007,
"Molecular Weight": 403.30300000000005,
"QED": 0.5947691775413195
} | C18H14F5NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc(F)c1[16*]', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@H](O)C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H](O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[16*]c1cccc(F)c1[16*]', '[16*]c1ccc([16*])c(F)c1', ['16', '16']]] |
CN(Cc1ccccc1)c1ncnc(Nc2ccc(Cl)cn2)c1N | {
"ESOL (logS)": -7.322007600000001,
"LogP": 3.4872000000000014,
"Molecular Weight": 340.81800000000004,
"QED": 0.7397420831185771
} | C17H17ClN6 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2s1 | {
"ESOL (logS)": -8.208090400000003,
"LogP": 4.586300000000004,
"Molecular Weight": 512.6970000000002,
"QED": 0.5782183683247367
} | C27H32N2O4S2 | ['[15*][C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nc2ncccc2s1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[15*][C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C', ['6', '15']], ['[11*]S[11*]', '[14*]c1nc2ncccc2s1', ['11', '14']]] |
COc1ccc2cc(C3=[N+]([O-])c4cc(N)ccc4C3=O)ccc2c1 | {
"ESOL (logS)": -5.0161984,
"LogP": 3.258000000000001,
"Molecular Weight": 318.332,
"QED": 0.44673898986289307
} | C19H14N2O3 | ['[3*]OC', '[16*]c1ccc2cc(C3=[N+]([O-])c4cc(N)ccc4C3=O)ccc2c1'] | [['[3*]OC', '[16*]c1ccc2cc(C3=[N+]([O-])c4cc(N)ccc4C3=O)ccc2c1', ['3', '16']]] |
O=C(/C=C/c1ccccc1)Nc1cccc(Cl)c1 | {
"ESOL (logS)": -6.040761000000002,
"LogP": 3.991900000000002,
"Molecular Weight": 257.72,
"QED": 0.8278881090332683
} | C15H12ClNO | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)C1CCCC1)CC2 | {
"ESOL (logS)": -7.689398600000004,
"LogP": 4.3464000000000045,
"Molecular Weight": 389.54300000000023,
"QED": 0.844585051332074
} | C25H31N3O | ['[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccccc1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CCCC1'] | [['[4*]C([8*])[8*]', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', ['4', '5']], ['[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C([8*])[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C1c2ccccc2/C(=N/c2ccccc2)c2ccoc21 | {
"ESOL (logS)": -4.592057200000001,
"LogP": 3.993100000000002,
"Molecular Weight": 273.29100000000005,
"QED": 0.5259021095729014
} | C18H11NO2 | ['O=C1c2ccccc2/C(=N/c2ccccc2)c2ccoc21'] | [] |
CC(C)Cn1c(C(C)NC(=O)c2ccccn2)nc2ccccc21 | {
"ESOL (logS)": -7.463283400000002,
"LogP": 3.5783000000000023,
"Molecular Weight": 322.41200000000003,
"QED": 0.7808529852310381
} | C19H22N4O | ['[8*]CC(C)C', '[9*]n1c([14*])nc2ccccc21', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[8*]CC(C)C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C([8*])C', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
COc1ccc(OC)c(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)c1 | {
"ESOL (logS)": -6.688502200000001,
"LogP": 2.2060000000000004,
"Molecular Weight": 358.1810000000001,
"QED": 0.8862600380647945
} | C14H13Cl2N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ncc(Cl)c(Cl)c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ncc(Cl)c(Cl)c1=O', ['8', '9']]] |
C=CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1 | {
"ESOL (logS)": -7.686112000000003,
"LogP": 2.857100000000001,
"Molecular Weight": 410.3450000000003,
"QED": 0.7017040274992095
} | C20H25Cl2N3O2 | ['[1*]C(=O)C=C', '[5*]N1CCN([5*])C([13*])C1', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C=C', '[5*]N1CCN([5*])C([13*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
Cc1onc(-c2ccc(Cl)cc2)c1-c1ccn[nH]1 | {
"ESOL (logS)": -4.993032800000001,
"LogP": 3.693520000000002,
"Molecular Weight": 259.69599999999997,
"QED": 0.7635062727602949
} | C13H10ClN3O | ['[14*]c1noc(C)c1[16*]', '[16*]c1ccc(Cl)cc1', '[14*]c1ccn[nH]1'] | [['[14*]c1noc(C)c1[16*]', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[14*]c1ccn[nH]1', '[14*]c1noc(C)c1[16*]', ['14', '16']]] |
CCNC(=O)C(C)Sc1nnc(C)n1-c1ccccc1 | {
"ESOL (logS)": -6.325655,
"LogP": 2.1924200000000003,
"Molecular Weight": 290.392,
"QED": 0.8575955218078245
} | C14H18N4OS | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[9*]n1c([14*])nnc1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1C', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
CC(=O)c1cnc(-c2ccc(Br)cc2)n1C | {
"ESOL (logS)": -4.775535400000001,
"LogP": 3.052200000000002,
"Molecular Weight": 279.137,
"QED": 0.79180092163921
} | C12H11BrN2O | ['[6*]C(C)=O', '[14*]c1cnc([14*])n1C', '[16*]c1ccc(Br)cc1'] | [['[6*]C(C)=O', '[14*]c1cnc([14*])n1C', ['6', '14']], ['[14*]c1cnc([14*])n1C', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
COC(=O)c1ccc2oc(C(=O)NCC(C)C)nc2c1 | {
"ESOL (logS)": -5.3771363999999995,
"LogP": 2.0001999999999995,
"Molecular Weight": 276.292,
"QED": 0.8636433308401092
} | C14H16N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2o1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2o1', ['6', '16']]] |
CNC(=O)CC1CCN(C(=O)N[C@@H]2C[C@H]2c2ccccc2F)CC1 | {
"ESOL (logS)": -6.013882400000001,
"LogP": 2.2393,
"Molecular Weight": 333.4070000000001,
"QED": 0.8876027379467699
} | C18H24FN3O2 | ['[5*]NC', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@@H]1C[C@H]1[15*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1C[C@H]1[15*]', ['5', '15']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[15*][C@@H]1C[C@H]1[15*]', '[16*]c1ccccc1F', ['15', '16']]] |
C=CCNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 | {
"ESOL (logS)": -6.9584128,
"LogP": 0.5915999999999997,
"Molecular Weight": 316.4040000000001,
"QED": 0.7202410828997748
} | C12H16N2O4S2 | ['[4*]CC=C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(S([12*])(=O)=O)cc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(S([12*])(=O)=O)cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(S([12*])(=O)=O)cc1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
COc1ccc(F)cc1NC(=O)c1ccc(S(=O)C(C)C)cc1 | {
"ESOL (logS)": -7.625118000000002,
"LogP": 3.6026000000000025,
"Molecular Weight": 335.4000000000001,
"QED": 0.9081167366395295
} | C17H18FNO3S | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(=O)C(C)C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(S(=O)C(C)C)cc1', ['6', '16']]] |
Cc1cn([C@H]2C[C@H](O)[C@@H](CCC(=O)NCc3ccc(N(C)C)cc3)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -7.355456200000001,
"LogP": 0.65602,
"Molecular Weight": 416.4780000000001,
"QED": 0.6104753421983514
} | C21H28N4O5 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]... |
Cc1nc(-c2ccccn2)nc(NC2Cc3ccccc3C2)c1Cl | {
"ESOL (logS)": -6.388544800000001,
"LogP": 4.079720000000003,
"Molecular Weight": 336.826,
"QED": 0.7826351451446482
} | C19H17ClN4 | ['[14*]c1nc([14*])c(Cl)c(C)n1', '[14*]c1ccccn1', '[5*]N[5*]', '[15*]C1Cc2ccccc2C1'] | [['[5*]N[5*]', '[14*]c1nc([14*])c(Cl)c(C)n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1Cc2ccccc2C1', ['5', '15']], ['[14*]c1nc([14*])c(Cl)c(C)n1', '[14*]c1ccccn1', ['14', '14']]] |
CN(C(=O)c1ccc(C(=O)c2cc[nH]c2)cc1)c1ccccn1 | {
"ESOL (logS)": -6.266988400000001,
"LogP": 2.917300000000001,
"Molecular Weight": 305.33700000000005,
"QED": 0.7536721300496593
} | C18H15N3O2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1cc[nH]c1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cc[nH]c1', ['6', '16']]] |
O=[N+]([O-])c1ccc(S(=O)(=O)n2nnnc2-c2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -5.2318164,
"LogP": 1.2139999999999997,
"Molecular Weight": 375.3220000000001,
"QED": 0.4859433060832556
} | C14H9N5O6S | ['[14*]c1nnnn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1', '[16*]c1ccc2c(c1)OCO2'] | [['[14*]c1nnnn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-n3ccnc3)cc2)C2CC2)CC1 | {
"ESOL (logS)": -7.457343600000002,
"LogP": 3.876400000000003,
"Molecular Weight": 410.5180000000002,
"QED": 0.7672299387243686
} | C23H30N4O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*... |
CN(O)C(=O)c1ccc(OCc2cccc(Cl)c2)cc1 | {
"ESOL (logS)": -6.474276800000002,
"LogP": 3.380200000000002,
"Molecular Weight": 291.734,
"QED": 0.6938177006809259
} | C15H14ClNO3 | ['[6*]C(=O)N(C)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)N(C)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl | {
"ESOL (logS)": -16.511083399999997,
"LogP": 10.23919999999999,
"Molecular Weight": 638.1270000000004,
"QED": 0.1416164517754355
} | C36H43Cl3N4 | ['[16*]c1c2c(nc3cc(Cl)ccc13)CC1C=C(C)CC2C1', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', 'Cl', 'Cl'] | [['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3cc(Cl)ccc13)CC1C=C(C)CC2C1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', ['5', '16']]] |
C/C=C(\C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)[C@H](C(=O)/C(C)=C/C)[C@H](C)[C@H]1C)OCO3 | {
"ESOL (logS)": -12.906475800000006,
"LogP": 6.571900000000007,
"Molecular Weight": 580.6740000000003,
"QED": 0.2534897821600594
} | C33H40O9 | ['[7*]=CC', '[1*]C(=O)C(=[7*])C', '[3*]O[C@H]1c2cc3c(c([16*])c2-c2c(cc([16*])c([16*])c2[16*])[C@H](C(=O)C(=[7*])C)[C@H](C)[C@H]1C)OCO3', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[7*]=CC'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[C@H]1c2cc3c(c([16*])c2-c2c(cc([16*])c([16*])c2[16*])[C@H](C(=O)C(=[7*])C)[C@H](C)[C@H]1C)OCO3', ['1', '3']], ['[3*]OC', '[3*]O[C@H]1c2cc3c(c([16*])c2-c2c(cc([16*])c([16*])c2[16*])[C@H](C(=O)C(=[7*])C)[C@H](C)[C@H]1C)OCO3', ['3', '16']], ['[3*]OC', '[3*]O[C@H]1c2cc3c(c([16*])c2-c2c(cc([16*... |
CCC(C)Oc1ccccc1NC(=O)NCc1cc(=O)[nH]cn1 | {
"ESOL (logS)": -7.208845199999999,
"LogP": 2.2688999999999995,
"Molecular Weight": 316.361,
"QED": 0.7614275483851827
} | C16H20N4O3 | ['[4*]C(C)CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(=O)[nH]cn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)[nH]cn1', ['8', '14']]... |
CCC(O)(CC)CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | {
"ESOL (logS)": -8.7372438,
"LogP": 0.2471999999999996,
"Molecular Weight": 333.469,
"QED": 0.36713737994816276
} | C17H35NO5 | ['[4*]CCCCCCC(O)(CC)CC', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', '[8*]CO'] | [['[4*]CCCCCCC(O)(CC)CC', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', ['8', '13']]] |
COc1ccc(N)cc1S(=O)(=O)N1CCC(C)CC1 | {
"ESOL (logS)": -4.5629022,
"LogP": 1.6979999999999997,
"Molecular Weight": 284.38100000000003,
"QED": 0.8574302690410214
} | C13H20N2O3S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(N)ccc1[16*]', '[5*]N1CCC(C)CC1'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(N)ccc1[16*]', ['3', '16']], ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1cc(N)ccc1[16*]', ['5', '12']]] |
CCOC(=O)CCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21 | {
"ESOL (logS)": -6.839886399999999,
"LogP": 1.3418999999999994,
"Molecular Weight": 372.3370000000001,
"QED": 0.30079279609570475
} | C17H16N4O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[9*]n1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c([16*])cc21', '[9*]n1cccc1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c([16*])cc21', ['8', '9']], ['[9*]n1cccc1', '[9*]n1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c([16*])cc21', ['9', '16']]] |
CN(CCc1ccccc1)C(=O)c1ccc[nH]c1=O | {
"ESOL (logS)": -5.255539,
"LogP": 1.6895999999999998,
"Molecular Weight": 256.305,
"QED": 0.9046728180130686
} | C15H16N2O2 | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCCc1ccc(-n2cccn2)cc1)N1CCOCC1 | {
"ESOL (logS)": -5.249902400000001,
"LogP": 1.4566,
"Molecular Weight": 300.36200000000014,
"QED": 0.9296666847084599
} | C16H20N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCC(NC(=O)c1cnc(C2CCCO2)s1)c1noc(C)n1 | {
"ESOL (logS)": -6.628103600000001,
"LogP": 2.567120000000001,
"Molecular Weight": 322.39000000000004,
"QED": 0.9095932518520802
} | C14H18N4O3S | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1', '[14*]c1noc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C([8*])CC', '[14*]c1noc(C)n1', ['8', '14']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
CCC1NC(/N=N/c2ccc([N+](=O)[O-])cc2)(P(=O)(OC(C)C)OC(C)C)OC1=O | {
"ESOL (logS)": -11.112445400000002,
"LogP": 4.257900000000003,
"Molecular Weight": 428.38200000000023,
"QED": 0.20211193179927547
} | C17H25N4O7P | ['[8*]CC', '[3*]OP(=O)(O[3*])C1(/N=N/c2ccc([N+](=O)[O-])cc2)NC([13*])C(=O)O1', '[4*]C(C)C', '[4*]C(C)C'] | [['[3*]OP(=O)(O[3*])C1(/N=N/c2ccc([N+](=O)[O-])cc2)NC([13*])C(=O)O1', '[4*]C(C)C', ['3', '4']], ['[3*]OP(=O)(O[3*])C1(/N=N/c2ccc([N+](=O)[O-])cc2)NC([13*])C(=O)O1', '[4*]C(C)C', ['3', '4']], ['[8*]CC', '[3*]OP(=O)(O[3*])C1(/N=N/c2ccc([N+](=O)[O-])cc2)NC([13*])C(=O)O1', ['8', '13']]] |
CCS(=O)(=O)c1ccccc1C(=O)NC1CCCCCC1 | {
"ESOL (logS)": -6.302136200000001,
"LogP": 2.932800000000001,
"Molecular Weight": 309.43100000000015,
"QED": 0.869811893011747
} | C16H23NO3S | ['[16*]c1ccccc1S(=O)(=O)CC', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1S(=O)(=O)CC', ['6', '16']]] |
CC(C)(C)NC(=O)CNC(=O)c1ccccc1S(C)(=O)=O | {
"ESOL (logS)": -4.8036222,
"LogP": 0.7345999999999995,
"Molecular Weight": 312.3910000000001,
"QED": 0.857231755706311
} | C14H20N2O4S | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1S(C)(=O)=O', ['6', '16']]] |
O=C(NC1CCCC1)N1CCN(Cc2ccccn2)CC1 | {
"ESOL (logS)": -4.750431000000001,
"LogP": 1.8513999999999997,
"Molecular Weight": 288.3950000000001,
"QED": 0.9232113778537905
} | C16H24N4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cc1cc(NC(=O)Cn2cnc(C3CCC3)cc2=O)n(C(C)(C)C)n1 | {
"ESOL (logS)": -5.9852068,
"LogP": 2.40942,
"Molecular Weight": 343.4310000000001,
"QED": 0.9240934600678615
} | C18H25N5O2 | ['[9*]n1nc(C)cc1[14*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cnc([14*])cc1=O', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1nc(C)cc1[14*]', ['8', '9']], ['[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1', ['14', '15']]] |
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(O)c(Br)cc1Br | {
"ESOL (logS)": -9.846926000000002,
"LogP": 4.8777000000000035,
"Molecular Weight": 466.125,
"QED": 0.47063724423042114
} | C19H14Br2O4 | ['[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', '[7*]=Cc1cc(O)c(Br)cc1Br'] | [['[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1cc(O)c(Br)cc1Br', ['7', '7']]] |
Cc1nc2cc(C(=O)NCCc3nc(C(C)C)no3)ccc2n1C | {
"ESOL (logS)": -6.594996200000001,
"LogP": 2.36062,
"Molecular Weight": 327.38800000000003,
"QED": 0.7772574823197409
} | C17H21N5O2 | ['[16*]c1ccc2c(c1)nc(C)n2C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1noc([14*])n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)nc(C)n2C', ['6', '16']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']]] |
CC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C | {
"ESOL (logS)": -7.404120000000001,
"LogP": 1.9477,
"Molecular Weight": 380.4950000000002,
"QED": 0.7122642299429733
} | C16H20N4O3S2 | ['[4*]CC(C)=O', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1'] | [['[4*]CC(C)=O', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2c2nc(-c3ccc(Br)cc3)no2)cc1 | {
"ESOL (logS)": -7.7021646000000015,
"LogP": 3.8599200000000025,
"Molecular Weight": 462.32500000000005,
"QED": 0.5848031225188038
} | C19H16BrN3O4S | ['[13*][C@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1', '[14*]c1noc([14*])n1', '[16*]c1ccc(Br)cc1'] | [['[13*][C@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
C/N=C(\NC)N/N=C/c1ccc(OCc2cn3ccccc3[n+]2C)cc1 | {
"ESOL (logS)": -6.249935799999999,
"LogP": 1.4714999999999987,
"Molecular Weight": 351.4340000000001,
"QED": 0.3166253238881192
} | C19H23N6O+ | ['[16*]c1ccc(/C=N/N/C(=N/C)NC)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cn2ccccc2[n+]1C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(/C=N/N/C(=N/C)NC)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1cn2ccccc2[n+]1C', ['8', '14']]] |
COc1ccc2[nH]cc(C(=O)NCCNC(=O)c3ccccc3)c2n1 | {
"ESOL (logS)": -7.006594399999999,
"LogP": 1.7312999999999996,
"Molecular Weight": 338.367,
"QED": 0.5964965206393636
} | C18H18N4O3 | ['[3*]OC', '[14*]c1ccc2[nH]cc([16*])c2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc2[nH]cc([16*])c2n1', ['3', '14']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2[nH]cc([16*])c2n1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc... |
COc1ccc(Br)cc1/C=c1\sc2nc(=O)c(C)nn2c1=O | {
"ESOL (logS)": -3.9325872000000004,
"LogP": 1.1384199999999998,
"Molecular Weight": 380.2230000000001,
"QED": 0.6668263262288043
} | C14H10BrN3O3S | ['[3*]OC', '[16*]c1ccc(Br)cc1/C=c1\\sc2nc(=O)c(C)nn2c1=O'] | [['[3*]OC', '[16*]c1ccc(Br)cc1/C=c1\\sc2nc(=O)c(C)nn2c1=O', ['3', '16']]] |
O=C(Cc1cccs1)Nc1ccc(C(=O)C2CC2)cc1 | {
"ESOL (logS)": -7.2641416,
"LogP": 3.522000000000001,
"Molecular Weight": 285.368,
"QED": 0.8543039931352632
} | C16H15NO2S | ['[1*]C(=O)C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(C)=CC(=O)C[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -9.826287000000008,
"LogP": 7.268000000000009,
"Molecular Weight": 426.68500000000023,
"QED": 0.37899829283197906
} | C29H46O2 | ['[7*]=C(C)C', '[7*]=CC(=O)C[C@H]([8*])C', '[15*][C@H]1CCC2=C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C'] | [['[7*]=C(C)C', '[7*]=CC(=O)C[C@H]([8*])C', ['7', '7']], ['[7*]=CC(=O)C[C@H]([8*])C', '[15*][C@H]1CCC2=C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C', ['8', '15']]] |
CCc1nnc2n1CC(NC(=O)c1cnn(-c3ccccc3)n1)CC2 | {
"ESOL (logS)": -5.098379400000001,
"LogP": 1.1659999999999995,
"Molecular Weight": 337.3870000000001,
"QED": 0.7715244296760604
} | C17H19N7O | ['[8*]CC', '[14*]c1nnc2n1CC([15*])CC2', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc2n1CC([15*])CC2', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', ['6', '14']], ['[8*]CC', '[14*]c1nnc2n1CC([15*])CC2', ['8', '14']], ['[9*]n1ncc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
Cc1cccc(OCCNC(=O)C2CCC(=O)N2)c1 | {
"ESOL (logS)": -5.3205464,
"LogP": 0.7686199999999995,
"Molecular Weight": 262.30899999999997,
"QED": 0.77015029834063
} | C14H18N2O3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCC(=O)N1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']]] |
CC(=O)NS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -2.6134142,
"LogP": 0.5113999999999999,
"Molecular Weight": 199.23100000000002,
"QED": 0.7544746814537977
} | C8H9NO3S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
Cc1cc(CN(C)S(=O)(=O)c2ccc(C#N)c(Cl)c2)no1 | {
"ESOL (logS)": -5.9569614,
"LogP": 2.3288,
"Molecular Weight": 325.77700000000004,
"QED": 0.8605259611088667
} | C13H12ClN3O3S | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C#N)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C#N)c(Cl)c1', ['5', '12']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccc(F)cc2c1 | {
"ESOL (logS)": -10.114373800000003,
"LogP": 3.9837000000000033,
"Molecular Weight": 491.39400000000023,
"QED": 0.5235818409770003
} | C24H25Cl2FN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1Cl', '[16*]c1cnc2ccc(F)cc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2ccc(F)cc2c1', ['6', '16']]] |
CC(=O)OC(C)n1cnc2c(Cl)nc(I)nc21 | {
"ESOL (logS)": -4.5611022000000006,
"LogP": 2.1658999999999997,
"Molecular Weight": 366.54600000000005,
"QED": 0.35252910539610666
} | C9H8ClIN4O2 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C([8*])C', '[9*]n1cnc2c(Cl)nc(I)nc21'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[4*]C([8*])C', '[9*]n1cnc2c(Cl)nc(I)nc21', ['8', '9']]] |
O=C(Cn1cc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(=O)[nH]c1=O)NCCCCCCO | {
"ESOL (logS)": -11.535679600000005,
"LogP": 4.655900000000004,
"Molecular Weight": 543.6230000000004,
"QED": 0.11246960837740001
} | C34H29N3O4 | ['[1*]C(=O)C[8*]', '[9*]n1cc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(=O)[nH]c1=O', '[5*]N[5*]', '[4*]CCCCCCO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(=O)[nH]c1=O', ['8', '9']]] |
O=C1N=C(N2CCCCC2)S/C1=C\c1cccnc1 | {
"ESOL (logS)": -3.6096522,
"LogP": 2.5378000000000007,
"Molecular Weight": 273.361,
"QED": 0.7376516825748791
} | C14H15N3OS | ['[7*]=C1SC(N2CCCCC2)=NC1=O', '[7*]=Cc1cccnc1'] | [['[7*]=C1SC(N2CCCCC2)=NC1=O', '[7*]=Cc1cccnc1', ['7', '7']]] |
COc1ccccc1N1CCN(CCn2c(C)csc2=O)CC1 | {
"ESOL (logS)": -6.502316,
"LogP": 2.04902,
"Molecular Weight": 333.45700000000005,
"QED": 0.839269175172351
} | C17H23N3O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[9*]n1c(C)csc1=O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CC[8*]', '[9*]n1c(C)csc1=O', ['8', '9']]] |
CCNC(=O)CN(CC)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | {
"ESOL (logS)": -7.262372600000001,
"LogP": 1.1011999999999997,
"Molecular Weight": 324.29300000000006,
"QED": 0.5889098038706232
} | C13H16N4O6 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1', ['6', '16']]] |
CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -12.469059800000005,
"LogP": 6.344500000000007,
"Molecular Weight": 480.00400000000025,
"QED": 0.37770206277303203
} | C28H30ClNO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC1c2ccc([16*])cc2CCN1[5*]', '[3*]O[3*]', '[4*]C(C)C', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[4*]CC1c2ccc([16*])cc2CCN1[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC1c2ccc([16*])cc2CCN1[5*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]'... |
C[NH2+]C[C@@H](C)c1c(C)nn(-c2ccc(C)nn2)c1C | {
"ESOL (logS)": -4.6413468,
"LogP": 0.8842599999999998,
"Molecular Weight": 260.365,
"QED": 0.8876429734067526
} | C14H22N5+ | ['[5*][NH2+]C', '[4*]C[C@H]([8*])C', '[9*]n1nc(C)c([16*])c1C', '[14*]c1ccc(C)nn1'] | [['[4*]C[C@H]([8*])C', '[5*][NH2+]C', ['4', '5']], ['[4*]C[C@H]([8*])C', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[14*]c1ccc(C)nn1', ['9', '14']]] |
Cc1ccc(OCCNC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1 | {
"ESOL (logS)": -10.660373600000002,
"LogP": 3.389520000000002,
"Molecular Weight": 390.48,
"QED": 0.6443249766199285
} | C20H23FN2O3S | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']... |
CC(=O)N[C@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1 | {
"ESOL (logS)": -10.734595000000004,
"LogP": 6.038300000000006,
"Molecular Weight": 459.4300000000001,
"QED": 0.5353476323079619
} | C23H23F6NO2 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*]C1CC([15*])([15*])C1', '[4*]C[8*]', '[3*]O[3*]', '[4*][C@@H]([8*])C', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*][C@@H]([8*])C', ['3', '4']], ['[5*]N[5*]', '[15*]C1CC([15*])([15*])C1', ['5', '15']], ['[4*]C[8*]', '[15*]C1CC([15*])([15*])C1', ['8', '15']], ['[4*][C@@H]([8*])C', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F... |
CC1CC(C)CN(C(=O)c2ccccc2C(F)(F)F)C1 | {
"ESOL (logS)": -4.691720800000002,
"LogP": 3.823500000000003,
"Molecular Weight": 285.309,
"QED": 0.7677620497455971
} | C15H18F3NO | ['[5*]N1CC(C)CC(C)C1', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(NCc1cccs1)c1cc2sccn2c1 | {
"ESOL (logS)": -5.2417748,
"LogP": 2.992300000000001,
"Molecular Weight": 262.359,
"QED": 0.7731736949650724
} | C12H10N2OS2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[16*]c1cc2sccn2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2sccn2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1nc(N)c2ncn([C@@H]3O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]3O)c2n1 | {
"ESOL (logS)": -5.723290600000002,
"LogP": -1.128679999999998,
"Molecular Weight": 398.4450000000001,
"QED": 0.35568734976894356
} | C15H22N6O5S | ['[9*]n1cnc2c(N)nc(C)nc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[11*]S[11*]', '[4*]CCC(N)C(=O)O'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CCC(N)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)nc(C)nc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
O=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccc(C(=O)O)cc4)nn3)cc2)S1 | {
"ESOL (logS)": -8.0461084,
"LogP": 2.8684000000000003,
"Molecular Weight": 422.4220000000001,
"QED": 0.5814399785740834
} | C20H14N4O5S | ['[7*]=C1SC(=O)NC1=O', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=C1SC(=O)NC1=O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cccc(OCC(=O)N2CCN(CCC#N)CC2)c1C | {
"ESOL (logS)": -6.240893600000001,
"LogP": 1.74012,
"Molecular Weight": 301.3900000000001,
"QED": 0.8310552532310989
} | C17H23N3O2 | ['[16*]c1cccc(C)c1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCC#N'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1C', ['3', '16']], ['[4*]CCC#N', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccccc1 | {
"ESOL (logS)": -3.4336595999999995,
"LogP": 0.49349999999999966,
"Molecular Weight": 235.28300000000002,
"QED": 0.7487580971737953
} | C13H17NO3 | ['[1*]C(C)=O', '[3*]O[3*]', '[13*][C@H]1NC[C@H](O)[C@H]1[15*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1NC[C@H](O)[C@H]1[15*]', ['3', '15']], ['[8*]C[8*]', '[13*][C@H]1NC[C@H](O)[C@H]1[15*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(OCC(=O)Nc2cnc3c(cnn3C(C)C)c2)c(C)c1 | {
"ESOL (logS)": -7.539468400000002,
"LogP": 3.6465400000000026,
"Molecular Weight": 338.4110000000001,
"QED": 0.7708688035264879
} | C19H22N4O2 | ['[16*]c1ccc(C)cc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1ncc2cc([16*])cnc21', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']], ['[5*]N[5*]', '[9*]n1ncc2cc([16*])cnc21', ['5', '16']], ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', ['8', '9']]] |
COc1ccc(OCc2nn3cc(N)nc3s2)cc1 | {
"ESOL (logS)": -5.220368199999999,
"LogP": 1.9606,
"Molecular Weight": 276.32099999999997,
"QED": 0.7880956388037231
} | C12H12N4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nn2cc(N)nc2s1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nn2cc(N)nc2s1', ['8', '14']]] |
c1ccc(-c2nccnc2C2CN(c3nncc4ccccc34)C2)cc1 | {
"ESOL (logS)": -6.159370400000001,
"LogP": 3.6906000000000017,
"Molecular Weight": 339.4020000000001,
"QED": 0.5696639204518308
} | C21H17N5 | ['[16*]c1ccccc1', '[14*]c1nccnc1[14*]', '[5*]N1CC([15*])C1', '[14*]c1nncc2ccccc12'] | [['[5*]N1CC([15*])C1', '[14*]c1nncc2ccccc12', ['5', '14']], ['[14*]c1nccnc1[14*]', '[5*]N1CC([15*])C1', ['14', '15']], ['[14*]c1nccnc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
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