smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)Nc1cccc(CNC(=O)NC(C)c2cnn(C)c2)c1 | {
"ESOL (logS)": -7.538114200000001,
"LogP": 2.8008000000000015,
"Molecular Weight": 315.421,
"QED": 0.7674202634593621
} | C17H25N5O | ['[4*]C(C)C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4... |
Cc1occc1CNC(=O)NC1CCN(c2ccccc2)C1 | {
"ESOL (logS)": -6.005774400000001,
"LogP": 2.666120000000001,
"Molecular Weight": 299.374,
"QED": 0.9123006473219626
} | C17H21N3O2 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])C1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']]] |
CCN(CC)C(=O)c1cc(NC(=O)C(C)C)c(=O)n(C)c1 | {
"ESOL (logS)": -5.9498094,
"LogP": 1.4617999999999998,
"Molecular Weight": 293.367,
"QED": 0.8931326897523205
} | C15H23N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1cc([16*])c(=O)n(C)c1', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(=O)n(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(=O)n(C)c1', ['6', '16']]] |
CC(C)CNC1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1 | {
"ESOL (logS)": -10.790265000000005,
"LogP": 5.470700000000005,
"Molecular Weight": 428.0200000000002,
"QED": 0.6152240516210824
} | C25H34ClN3O | ['[4*]CC(C)C', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)C([8*])(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]... |
C[C@H](NC(=O)c1n[nH]c(=O)c2ccccc12)[C@H]1CCCO1 | {
"ESOL (logS)": -4.2142298,
"LogP": 1.2203999999999995,
"Molecular Weight": 287.3190000000001,
"QED": 0.8887108399165178
} | C15H17N3O3 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', '[13*][C@H]1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', ['6', '14']], ['[4*][C@H]([8*])C', '[13*][C@H]1CCCO1', ['8', '13']]] |
NC(=O)NCCc1ccc(C(=O)OCC2CC2)cc1 | {
"ESOL (logS)": -6.498761799999999,
"LogP": 1.4641999999999993,
"Molecular Weight": 262.3089999999999,
"QED": 0.7614900673539149
} | C14H18N2O3 | ['[1*]C(N)=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(CNC(=O)N2CCC(n3cnc4cccnc43)CC2)cc1 | {
"ESOL (logS)": -5.966960200000002,
"LogP": 3.2864200000000023,
"Molecular Weight": 349.4380000000001,
"QED": 0.7891276187973213
} | C20H23N5O | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1cnc2cccnc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[9*]n1cnc2cccnc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
O=C(Cc1c[nH]c2ccccc12)NCCC(=O)N1CCCC1 | {
"ESOL (logS)": -6.290751800000001,
"LogP": 1.8390999999999997,
"Molecular Weight": 299.3740000000001,
"QED": 0.8845114287682686
} | C17H21N3O2 | ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
O=c1[nH]c2cccc(CN3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1 | {
"ESOL (logS)": -7.406439000000002,
"LogP": 3.664200000000003,
"Molecular Weight": 434.51500000000016,
"QED": 0.5144315185673407
} | C25H27FN4O2 | ['[16*]c1cccc2[nH]c(=O)oc12', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[15*]C1CCc2[nH]c3ccc(F)cc3c2C1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCc2[nH]c3ccc(F)cc3c2C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccc2[nH]c(=O)oc12', ['8', '16']]] |
CC(C)c1cc(C(=O)N(Cc2ccco2)Cc2cccs2)n[nH]1 | {
"ESOL (logS)": -8.531461,
"LogP": 4.0302000000000024,
"Molecular Weight": 329.42499999999995,
"QED": 0.7424465591670224
} | C17H19N3O2S | ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[14*]c... |
COCc1ccc(C(=O)NCC(C)N2CCc3ccccc32)cc1 | {
"ESOL (logS)": -7.926248800000001,
"LogP": 3.014000000000002,
"Molecular Weight": 324.424,
"QED": 0.8879520084456087
} | C20H24N2O2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N1CCc2ccccc21', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cccc(NC(=O)CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)c1C | {
"ESOL (logS)": -9.789624000000003,
"LogP": 3.978740000000003,
"Molecular Weight": 439.5190000000001,
"QED": 0.4559059184465751
} | C26H25N5O2 | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*... |
COc1cccc(C2NCCc3cccc(F)c32)c1OC | {
"ESOL (logS)": -5.5166108000000005,
"LogP": 3.078000000000001,
"Molecular Weight": 287.334,
"QED": 0.9407876870400212
} | C17H18FNO2 | ['[3*]OC', '[16*]c1cccc(C2NCCc3cccc(F)c32)c1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc(C2NCCc3cccc(F)c32)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc(C2NCCc3cccc(F)c32)c1[16*]', ['3', '16']]] |
FC(F)c1cn(-c2cccc(Cl)c2)nn1 | {
"ESOL (logS)": -4.346354400000001,
"LogP": 2.8583000000000007,
"Molecular Weight": 229.617,
"QED": 0.7928744031422815
} | C9H6ClF2N3 | ['[8*]C(F)F', '[9*]n1cc([14*])nn1', '[16*]c1cccc(Cl)c1'] | [['[8*]C(F)F', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
CC(C)CC(NC(=O)C1CCCO1)c1ccccc1 | {
"ESOL (logS)": -6.895933000000001,
"LogP": 3.0690000000000017,
"Molecular Weight": 261.36499999999995,
"QED": 0.8842940272293767
} | C16H23NO2 | ['[4*]C([8*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[4*]C([8*])CC(C)C', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(C2=NN(C(C)=O)C(c3ccccc3)C2)ccc1OCc1cn(CCNc2ccnc3cc(Cl)ccc23)nn1 | {
"ESOL (logS)": -13.978274200000005,
"LogP": 5.877000000000005,
"Molecular Weight": 596.0910000000002,
"QED": 0.2148902982438916
} | C32H30ClN7O3 | ['[3*]OC', '[13*]C1CC(c2ccc([16*])c([16*])c2)=NN1C(C)=O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[4*]CC[8*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[13*]C1CC(c2ccc([16*])c([16*])c2)=NN1C(C)=O', ['3', '16']], ['[3*]O[3*]', '[13*]C1CC(c2ccc([16*])c([16*])c2)=NN1C(C)=O', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cc([14*])nn1',... |
Cc1noc(C)c1C(C)NC(=O)c1csc(S(N)(=O)=O)c1 | {
"ESOL (logS)": -5.253842800000001,
"LogP": 1.49134,
"Molecular Weight": 329.4030000000001,
"QED": 0.881468330568874
} | C12H15N3O4S2 | ['[16*]c1c(C)noc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1csc(S(N)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1csc(S(N)(=O)=O)c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1c(C)noc1C', ['8', '16']]] |
CC(NC(=O)c1cncc(Br)c1)c1ccccc1N | {
"ESOL (logS)": -5.553077,
"LogP": 2.9173,
"Molecular Weight": 320.19000000000005,
"QED": 0.8545930948159167
} | C14H14BrN3O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncc(Br)c1', '[16*]c1ccccc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cncc(Br)c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1N', ['8', '16']]] |
Cc1cc(C(=O)NC2C(c3ccccc3)CC(O)C2O)nn1C | {
"ESOL (logS)": -3.9511312,
"LogP": 0.7362199999999997,
"Molecular Weight": 315.37300000000005,
"QED": 0.7793414792631964
} | C17H21N3O3 | ['[14*]c1cc(C)n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC(O)C(O)C1[15*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC(O)C(O)C1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(C)n(C)n1', ['6', '14']], ['[15*]C1CC(O)C(O)C1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CCCc1nc(-c2ncn3c2CN(C)C(=O)c2cc(F)ccc2-3)no1 | {
"ESOL (logS)": -5.4180302000000005,
"LogP": 2.599500000000001,
"Molecular Weight": 341.346,
"QED": 0.73170516018654
} | C17H16FN5O2 | ['[8*]CCC', '[14*]c1noc([14*])n1', '[14*]c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2'] | [['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2', ['14', '14']]] |
Cc1ccc(Cl)cc1NC(=O)NCCNC(=O)C1CC1 | {
"ESOL (logS)": -6.490329600000001,
"LogP": 2.29612,
"Molecular Weight": 295.7700000000001,
"QED": 0.7295420240281254
} | C14H18ClN3O2 | ['[16*]c1cc(Cl)ccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
Brc1ccc(-c2nc(Cn3cccn3)co2)cc1 | {
"ESOL (logS)": -5.7915184,
"LogP": 3.3489000000000013,
"Molecular Weight": 304.147,
"QED": 0.7450910281853108
} | C13H10BrN3O | ['[16*]c1ccc(Br)cc1', '[14*]c1coc([14*])n1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N/N=C/c1ccccc1)n2Cc1ccccc1 | {
"ESOL (logS)": -9.472838800000002,
"LogP": 3.439300000000001,
"Molecular Weight": 464.52900000000017,
"QED": 0.29535784144495675
} | C27H24N6O2 | ['[9*]n1c(=O)c2c(nc(N/N=C/c3ccccc3)n2[9*])n(C)c1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c(=O)c2c(nc(N/N=C/c3ccccc3)n2[9*])n(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)c2c(nc(N/N=C/c3ccccc3)n2[9*])n(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNc1cc(C(F)(F)F)c2nc(N3CCc4c([nH]c5ccc(Cl)cc45)C3)sc2c1 | {
"ESOL (logS)": -7.446864000000003,
"LogP": 6.054200000000003,
"Molecular Weight": 436.8900000000001,
"QED": 0.4014910166721163
} | C20H16ClF3N4S | ['[5*]NC', '[14*]c1nc2c([16*])cc([16*])cc2s1', '[8*]C(F)(F)F', '[5*]N1CCc2c([nH]c3ccc(Cl)cc23)C1'] | [['[5*]N1CCc2c([nH]c3ccc(Cl)cc23)C1', '[14*]c1nc2c([16*])cc([16*])cc2s1', ['5', '14']], ['[5*]NC', '[14*]c1nc2c([16*])cc([16*])cc2s1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1nc2c([16*])cc([16*])cc2s1', ['8', '16']]] |
COc1cc2oc(=O)c3c4ccc(O)cc4oc3c2c(OC)c1CC=C(C)C | {
"ESOL (logS)": -7.798512200000004,
"LogP": 4.923900000000002,
"Molecular Weight": 380.39600000000024,
"QED": 0.3995163709212354
} | C22H20O6 | ['[3*]OC', '[16*]c1cc2oc(=O)c3c4ccc(O)cc4oc3c2c([16*])c1[16*]', '[3*]OC', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[3*]OC', '[16*]c1cc2oc(=O)c3c4ccc(O)cc4oc3c2c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2oc(=O)c3c4ccc(O)cc4oc3c2c([16*])c1[16*]', ['3', '16']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[16*]c1cc2oc(=O)c3c4ccc(O)cc4oc3c2c([16*])c1[16*]', ['8', '16']]] |
COC(=O)c1c(NC(=O)c2cccs2)sc(C(N)=O)c1C | {
"ESOL (logS)": -5.704341200000001,
"LogP": 2.25582,
"Molecular Weight": 324.38300000000015,
"QED": 0.8426968283834689
} | C13H12N2O4S2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc([14*])c(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1sc([14*])c(C)c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1sc([14*])c(C)c1[16*]', ['6', '16']]] |
O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(OCc3ncco3)ccc1-2 | {
"ESOL (logS)": -8.142501200000002,
"LogP": 2.6472000000000007,
"Molecular Weight": 460.4460000000003,
"QED": 0.42868667055932314
} | C24H20N4O6 | ['[14*]c1cc2n(c(=O)n1)CCc1cc([16*])ccc1-2', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1COc2ncccc2O1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ncco1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2n(c(=O)n1)CCc1cc([16*])ccc1-2', ['3', '14']], ['[3*]O[3*]', '[14*]c1cc2n(c(=O)n1)CCc1cc([16*])ccc1-2', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1COc2ncccc2O1', ['8', '13']], ['[4*]C[8*]', '[14*]c1ncco1', ['8', '14']... |
C[C@H](O)C[C@H](C)CNC(=O)Nc1ccc2c(c1)OC(C)(C)O2 | {
"ESOL (logS)": -6.7050556000000014,
"LogP": 2.7224000000000013,
"Molecular Weight": 308.3780000000001,
"QED": 0.7811389894083351
} | C16H24N2O4 | ['[4*]C[C@@H](C)C[C@H](C)O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OC(C)(C)O2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H](C)C[C@H](C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OC(C)(C)O2', ['5', '16']]] |
Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC1CCOCC1 | {
"ESOL (logS)": -8.282494400000004,
"LogP": 3.867600000000003,
"Molecular Weight": 478.37200000000036,
"QED": 0.5906180464835955
} | C19H20BrN5O3S | ['[9*]n1c([14*])nc2c(N)ncnc21', '[11*]S[11*]', '[16*]c1cc2c(cc1Br)OCO2', '[8*]CC[8*]', '[15*]C1CCOCC1'] | [['[8*]CC[8*]', '[9*]n1c([14*])nc2c(N)ncnc21', ['8', '9']], ['[8*]CC[8*]', '[15*]C1CCOCC1', ['8', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nc2c(N)ncnc21', ['11', '14']], ['[11*]S[11*]', '[16*]c1cc2c(cc1Br)OCO2', ['11', '16']]] |
COC(=O)Cc1nccc2c(F)c(F)c(F)cc12 | {
"ESOL (logS)": -4.195797,
"LogP": 2.3676000000000004,
"Molecular Weight": 255.19499999999996,
"QED": 0.6105356079258082
} | C12H8F3NO2 | ['[3*]OC', '[1*]C(=O)C[8*]', '[14*]c1nccc2c(F)c(F)c(F)cc12'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[14*]c1nccc2c(F)c(F)c(F)cc12', ['8', '14']]] |
O=C(NCc1nnc2ccccn12)c1cc(Cl)ccc1O | {
"ESOL (logS)": -4.746399200000001,
"LogP": 2.0183000000000004,
"Molecular Weight": 302.72100000000006,
"QED": 0.7755175274791369
} | C14H11ClN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12', '[16*]c1cc(Cl)ccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1O', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
COc1cc(NCCCCCNC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1-c1ccc(F)cc1 | {
"ESOL (logS)": -15.519737800000007,
"LogP": 7.6968000000000085,
"Molecular Weight": 659.7990000000004,
"QED": 0.16883699612688652
} | C38H46FN3O6 | ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1[16*]', '[5*]N[5*]', '[4*]CCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1[16*]', ['3', '16']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ncccc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3', [... |
CC(C)(C)n1ncc2c1N=C(O)CC2c1cccc(OC(F)F)c1 | {
"ESOL (logS)": -6.557947800000002,
"LogP": 4.363100000000003,
"Molecular Weight": 335.354,
"QED": 0.9062571852600384
} | C17H19F2N3O2 | ['[8*]C(C)(C)C', '[9*]n1ncc2c1N=C(O)CC2c1cccc([16*])c1', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[9*]n1ncc2c1N=C(O)CC2c1cccc([16*])c1', ['3', '16']], ['[8*]C(C)(C)C', '[9*]n1ncc2c1N=C(O)CC2c1cccc([16*])c1', ['8', '9']]] |
CCOc1ccc2cc(C(=O)NC3(C(N)=O)CCCCC3)[nH]c2c1 | {
"ESOL (logS)": -6.751578,
"LogP": 2.4845999999999995,
"Molecular Weight": 329.4000000000001,
"QED": 0.7858430040923187
} | C18H23N3O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc2ccc([16*])cc2[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCCC1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2ccc([16*])cc2[nH]1', ['3', '16']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccc([16*])cc2[nH]1', ['6', '14']], ['[6*]C(N)=O', '[15*]C1([15*])CCCCC1', ['6', '15']]] |
COCCCNC(=O)CN1CCN(C(=O)Nc2ccn(C)n2)CC1 | {
"ESOL (logS)": -6.415203400000001,
"LogP": -0.27769999999999784,
"Molecular Weight": 338.4120000000001,
"QED": 0.6675147356565837
} | C15H26N6O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccn(C)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14... |
COc1cc(CNc2nn[nH]n2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -9.924561600000002,
"LogP": 2.9122000000000012,
"Molecular Weight": 482.2380000000002,
"QED": 0.28513601933307164
} | C16H15IN6O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c(I)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nn[nH]n1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(I)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(I)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nn[nH]n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cc([16*])c([16*])c(I)c1', ['8', '16']], ['[4*]C[8... |
Nc1ccc(Cl)cc1C(=O)Nc1nccs1 | {
"ESOL (logS)": -4.1545568,
"LogP": 2.6310000000000002,
"Molecular Weight": 253.71400000000003,
"QED": 0.8087615810603668
} | C10H8ClN3OS | ['[16*]c1cc(Cl)ccc1N', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1N', ['6', '16']]] |
Cc1cccc(C(=O)Nc2ccc(-n3cnnn3)cc2)c1 | {
"ESOL (logS)": -4.7961812,
"LogP": 2.22302,
"Molecular Weight": 279.30300000000005,
"QED": 0.797542975852817
} | C15H13N5O | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1cc(C(=O)NCc2ccccc2O)ccc1-c1cn[nH]c1 | {
"ESOL (logS)": -6.796949400000001,
"LogP": 2.7209000000000003,
"Molecular Weight": 323.3520000000001,
"QED": 0.6735591198777192
} | C18H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1O', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1O', ['8', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1cn[nH]c1', ['16', '16']]] |
COc1ccc(-n2ccnc(NCc3cccs3)c2=O)cc1 | {
"ESOL (logS)": -6.857229400000001,
"LogP": 2.9147000000000007,
"Molecular Weight": 313.38200000000006,
"QED": 0.7866934008927765
} | C16H15N3O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc([14*])c1=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccnc([14*])c1=O', ['5', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[9*]n1ccnc([14*])c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CN(C)CCCC(=O)c1ccc(OCc2ccccc2)cc1 | {
"ESOL (logS)": -9.793630600000002,
"LogP": 3.7901000000000034,
"Molecular Weight": 297.398,
"QED": 0.6942921288040773
} | C19H23NO2 | ['[5*]N(C)C', '[4*]CCCC([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCC([6*])=O', '[5*]N(C)C', ['4', '5']], ['[4*]CCCC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 | {
"ESOL (logS)": -14.702095800000002,
"LogP": 4.911700000000005,
"Molecular Weight": 723.5039999999999,
"QED": 0.10036136704833896
} | C32H23BrN10O6 | ['[8*]CN(C[8*])N1C(=O)c2cccc3c(Br)ccc(c23)C1=O', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CN(C[8*])N1C(=O)c2cccc3c(Br)ccc(c23)C1=O', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]CN(C[8*])N1C(=O)c2cccc3c(Br)ccc(c23)C1=O', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', ... |
COC(=O)N/N=C(\C)c1cccs1 | {
"ESOL (logS)": -3.3708344000000006,
"LogP": 1.8281,
"Molecular Weight": 198.247,
"QED": 0.5818507388263034
} | C8H10N2O2S | ['[3*]OC', '[1*]C(=O)N/N=C(\\C)c1cccs1'] | [['[1*]C(=O)N/N=C(\\C)c1cccs1', '[3*]OC', ['1', '3']]] |
O=C(O)C1CC12c1ccccc1-c1ccccc12 | {
"ESOL (logS)": -3.8391620000000017,
"LogP": 3.0576000000000016,
"Molecular Weight": 236.27,
"QED": 0.8258281078560584
} | C16H12O2 | ['[6*]C(=O)O', '[15*]C1CC12c1ccccc1-c1ccccc12'] | [['[6*]C(=O)O', '[15*]C1CC12c1ccccc1-c1ccccc12', ['6', '15']]] |
CSc1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n[nH]1 | {
"ESOL (logS)": -5.7615338000000005,
"LogP": 3.477400000000001,
"Molecular Weight": 318.189,
"QED": 0.7567424928052165
} | C10H9Cl2N5OS | ['[11*]SC', '[14*]c1n[nH]c([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[11*]SC', '[14*]c1n[nH]c([14*])n1', ['11', '14']]] |
COCC(C)Nc1nc(Nc2ccc(OC)cc2)c2cn[nH]c2n1 | {
"ESOL (logS)": -8.0036282,
"LogP": 2.5519,
"Molecular Weight": 328.37600000000003,
"QED": 0.6129895321754271
} | C16H20N6O2 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[14*]c1nc([14*])c2cn[nH]c2n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cn[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cn[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCNC(=O)c1nc(-c2oc3c(C)cccc3c2C)no1 | {
"ESOL (logS)": -5.2279628,
"LogP": 2.8493400000000015,
"Molecular Weight": 285.303,
"QED": 0.7998525878476964
} | C15H15N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[14*]c1oc2c(C)cccc2c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[14*]c1noc([14*])n1', '[14*]c1oc2c(C)cccc2c1C', ['14', '14']]] |
CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1ccccc1Cl | {
"ESOL (logS)": -10.987340200000004,
"LogP": 5.241700000000004,
"Molecular Weight": 504.3660000000002,
"QED": 0.49718290590785447
} | C25H23Cl2NO6 | ['[1*]C(=O)C1=C(C)N([5*])C(C(=O)O)=C(C(=O)O)C1[15*]', '[3*]O[3*]', '[4*]C(C)C', '[16*]c1ccccc1Cl', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C1=C(C)N([5*])C(C(=O)O)=C(C(=O)O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]C[8*]', '[1*]C(=O)C1=C(C)N([5*])C(C(=O)O)=C(C(=O)O)C1[15*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[1*]C(=O)C1=C(C)N([5*])C(C(=O)O)=C(C(=O)O)C1[15*]', '[16*]c1ccccc1Cl',... |
Cc1cc(NC(=O)c2c(-c3ccccc3)noc2C)c2ncccc2c1 | {
"ESOL (logS)": -6.857125400000002,
"LogP": 4.758940000000003,
"Molecular Weight": 343.3860000000001,
"QED": 0.5822391514744827
} | C21H17N3O2 | ['[16*]c1cc(C)cc2cccnc12', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(NC(=O)C(C)(C)c1ccccc1)C(=O)N1CCOCC1 | {
"ESOL (logS)": -5.259669000000001,
"LogP": 1.3276999999999997,
"Molecular Weight": 304.39000000000016,
"QED": 0.9127121969918904
} | C17H24N2O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(=O)C([8*])(C)C', '[16*]c1ccccc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]] |
C=CCC(C)(NCc1ccccc1)C(=O)OCC | {
"ESOL (logS)": -7.9741786,
"LogP": 2.674100000000001,
"Molecular Weight": 247.33799999999997,
"QED": 0.5944268114240876
} | C15H21NO2 | ['[1*]C(=O)C([4*])(C)CC=C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C([4*])(C)CC=C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])(C)CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)c1cc(-c2ccc3c(c2)CCO3)n(C2CC2)c1C | {
"ESOL (logS)": -6.086030600000001,
"LogP": 3.935920000000003,
"Molecular Weight": 281.35499999999996,
"QED": 0.7980099203261958
} | C18H19NO2 | ['[6*]C(C)=O', '[9*]n1c([14*])cc([16*])c1C', '[16*]c1ccc2c(c1)CCO2', '[15*]C1CC1'] | [['[6*]C(C)=O', '[9*]n1c([14*])cc([16*])c1C', ['6', '16']], ['[9*]n1c([14*])cc([16*])c1C', '[15*]C1CC1', ['9', '15']], ['[9*]n1c([14*])cc([16*])c1C', '[16*]c1ccc2c(c1)CCO2', ['14', '16']]] |
CCc1ccc(S(=O)(=O)NCc2nnc3ccccn23)cc1 | {
"ESOL (logS)": -6.2208192,
"LogP": 1.7702,
"Molecular Weight": 316.386,
"QED": 0.7781047342000664
} | C15H16N4O2S | ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
c1ccc(CN2C[C@@H]3CC[C@H]2CN(Cc2nnc(C4CC4)o2)C3)cc1 | {
"ESOL (logS)": -7.225763000000002,
"LogP": 3.043400000000002,
"Molecular Weight": 338.45500000000015,
"QED": 0.8383783065709417
} | C20H26N4O | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1C[C@H]2CC[C@@H](C1)N([5*])C2', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1C[C@H]2CC[C@@H](C1)N([5*])C2', ['4', '5']], ['[4*]C[8*]', '[5*]N1C[C@H]2CC[C@@H](C1)N([5*])C2', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[15*]C1CC1', ['14', '15']]] |
COc1cc2c(cc1OC)CN(C(=O)c1cc(C(C)C)[nH]n1)CC2 | {
"ESOL (logS)": -6.244024000000001,
"LogP": 2.748800000000001,
"Molecular Weight": 329.40000000000003,
"QED": 0.9364088948444099
} | C18H23N3O3 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
Cc1nc(CNC(=O)NCc2ccc(-n3cccn3)cc2)oc1C | {
"ESOL (logS)": -6.655526600000001,
"LogP": 2.476540000000001,
"Molecular Weight": 325.37200000000007,
"QED": 0.7545018583901236
} | C17H19N5O2 | ['[14*]c1nc(C)c(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)c(C)o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16... |
Cn1ccnc1Sc1cc(C(=O)Nc2ccc(N)cc2)c(N)cc1F | {
"ESOL (logS)": -6.392039800000001,
"LogP": 3.1271000000000004,
"Molecular Weight": 357.4140000000001,
"QED": 0.6231741902348176
} | C17H16FN5OS | ['[14*]c1nccn1C', '[11*]S[11*]', '[16*]c1cc([16*])c(F)cc1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(F)cc1N', ['6', '16']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']], ['[11*]S[11*]', '[16*]c1cc([16*])c(F)cc1N', ['11', '16']]] |
COc1cc(C2NCCc3c(OC(C)C)cccc32)ccn1 | {
"ESOL (logS)": -6.280868200000001,
"LogP": 3.1125000000000016,
"Molecular Weight": 298.386,
"QED": 0.9416375655112642
} | C18H22N2O2 | ['[3*]OC', '[14*]c1cc(C2NCCc3c([16*])cccc32)ccn1', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[14*]c1cc(C2NCCc3c([16*])cccc32)ccn1', ['3', '14']], ['[3*]O[3*]', '[14*]c1cc(C2NCCc3c([16*])cccc32)ccn1', ['3', '16']]] |
C=C(C)C1CC2(C)C(C)CC(O)CC2C(OC(=O)C=C(C)C)C1O | {
"ESOL (logS)": -5.787924400000001,
"LogP": 3.2346000000000026,
"Molecular Weight": 336.47200000000004,
"QED": 0.47162452768349683
} | C20H32O4 | ['[15*]C1C(O)C(C(=C)C)CC2(C)C(C)CC(O)CC12', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=C(C)C'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1C(O)C(C(=C)C)CC2(C)C(C)CC(O)CC12', ['3', '15']], ['[1*]C(=O)C=[7*]', '[7*]=C(C)C', ['7', '7']]] |
O=C(Cc1ccc(-n2cnnn2)cc1)NCc1csc(C2CC2)n1 | {
"ESOL (logS)": -7.031267399999999,
"LogP": 1.8550999999999997,
"Molecular Weight": 340.4120000000001,
"QED": 0.7400685179573362
} | C16H16N6OS | ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CNCC(NC(C)=O)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -5.4466938,
"LogP": 0.026900000000001034,
"Molecular Weight": 249.314,
"QED": 0.6657931663918638
} | C13H19N3O2 | ['[5*]NC', '[1*]C(=O)C([4*])C[4*]', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[4*]', '[5*]NC', ['4', '5']], ['[1*]C(=O)C([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C)c(S(=O)(=O)n2cc([C@@H](C)[C@@H]([NH3+])C(=O)[O-])c3ccccc32)c(C)c1 | {
"ESOL (logS)": -6.425599800000001,
"LogP": 1.267460000000001,
"Molecular Weight": 400.50000000000017,
"QED": 0.695742611294369
} | C21H24N2O4S | ['[16*]c1cn(S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12', '[8*][C@@H](C)[C@@H]([NH3+])C(=O)[O-]'] | [['[8*][C@@H](C)[C@@H]([NH3+])C(=O)[O-]', '[16*]c1cn(S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12', ['8', '16']]] |
c1ccc(-n2cc(NCc3ccc(OCC4CCCO4)cc3)cn2)cc1 | {
"ESOL (logS)": -9.337076800000002,
"LogP": 4.042200000000003,
"Molecular Weight": 349.43399999999997,
"QED": 0.699217618438588
} | C21H23N3O2 | ['[16*]c1ccccc1', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', [... |
Nc1c(Nc2ccc(Cl)cc2)ncnc1Nc1cccnc1 | {
"ESOL (logS)": -6.409608799999999,
"LogP": 3.5944000000000003,
"Molecular Weight": 312.764,
"QED": 0.6819049060511042
} | C15H13ClN6 | ['[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']]] |
CCc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(Cl)cc5)nn4ccn3c2=O)cc1 | {
"ESOL (logS)": -8.091843600000002,
"LogP": 3.6652000000000013,
"Molecular Weight": 446.89800000000014,
"QED": 0.44609519546570364
} | C23H19ClN6O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2c3cc([14*])nn3ccn2c1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2c3cc([14*])nn3ccn2c1=O', ['8', '9']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nc2c3cc([14*])nn3ccn2c1=O', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCc1sc2nc[nH]c(=O)c2c1Br | {
"ESOL (logS)": -3.3775785999999997,
"LogP": 2.3095,
"Molecular Weight": 259.12799999999993,
"QED": 0.8536597345159296
} | C8H7BrN2OS | ['[8*]CC', '[14*]c1sc2nc[nH]c(=O)c2c1Br'] | [['[8*]CC', '[14*]c1sc2nc[nH]c(=O)c2c1Br', ['8', '14']]] |
Nc1ccc(SCc2ccc(C(=O)[O-])o2)cc1 | {
"ESOL (logS)": -4.8994426,
"LogP": 1.5175999999999998,
"Molecular Weight": 248.28300000000002,
"QED": 0.6551203722231637
} | C12H10NO3S- | ['[16*]c1ccc(N)cc1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[6*]C(=O)[O-]'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)[O-]', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc(N)cc1', ['11', '16']]] |
COc1ccc(C[C@H](NC(=O)c2ncccc2OC)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(OC)cc2)B(O)O)C(C)C)cc1 | {
"ESOL (logS)": -14.613351000000002,
"LogP": 1.3288000000000024,
"Molecular Weight": 606.4850000000004,
"QED": 0.16038985472459605
} | C31H39BN4O8 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[4*][C@@H](C[8*])B(O)O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=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(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H... |
O=P(O)(O)Cc1ccnc2ccccc12 | {
"ESOL (logS)": -3.6445165999999998,
"LogP": 1.9124999999999996,
"Molecular Weight": 223.168,
"QED": 0.7627088295239548
} | C10H10NO3P | ['[8*]CP(=O)(O)O', '[16*]c1ccnc2ccccc12'] | [['[8*]CP(=O)(O)O', '[16*]c1ccnc2ccccc12', ['8', '16']]] |
COc1cccc(C2NC(=O)NC3=C2C(=O)N(CCO)C3)c1 | {
"ESOL (logS)": -4.3053226,
"LogP": 0.1376999999999996,
"Molecular Weight": 303.31800000000004,
"QED": 0.7376263483643306
} | C15H17N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', '[8*]CCO'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CCO', '[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', ['8', '10']], ['[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', '[16*]c1cccc([16*])c1', ['13', '16']]] |
CS(=O)(=O)O.O[C@@H](c1nc2ccccc2[nH]1)[C@H](O)[C@H](O)[C@@H](O)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -5.6150926000000005,
"LogP": 0.432,
"Molecular Weight": 450.4730000000001,
"QED": 0.21113642454421558
} | C19H22N4O7S | ['CS(=O)(=O)O', '[8*][C@H](O)[C@H](O)[C@H](O)[C@H]([8*])O', '[14*]c1nc2ccccc2[nH]1', '[14*]c1nc2ccccc2[nH]1'] | [['[8*][C@H](O)[C@H](O)[C@H](O)[C@H]([8*])O', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[8*][C@H](O)[C@H](O)[C@H](O)[C@H]([8*])O', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
Cn1c(=O)c2c(nc(SCC(=O)c3ccccc3F)n2Cc2ccccc2)n(C)c1=O | {
"ESOL (logS)": -8.1061438,
"LogP": 2.5961,
"Molecular Weight": 438.48400000000015,
"QED": 0.34159821002630164
} | C22H19FN4O3S | ['[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccccc1F', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['11', '14']]] |
Cc1csc(NC(=O)N2CCCC2Cc2ccccc2)n1 | {
"ESOL (logS)": -5.989800600000001,
"LogP": 3.690520000000002,
"Molecular Weight": 301.41499999999996,
"QED": 0.9394188875282145
} | C16H19N3OS | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(C(C)(C)C)cc1S(=O)(=O)NCC(C)C | {
"ESOL (logS)": -6.976513200000001,
"LogP": 2.9270000000000014,
"Molecular Weight": 299.43600000000004,
"QED": 0.9092179298731589
} | C15H25NO3S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[8*]C(C)(C)C', '[5*]N[5*]', '[4*]CC(C)C'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[8*]C(C)(C)C', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['8', '16']]] |
CCCn1nc(C(=O)N2CCCC(NC(C)=O)C2)ccc1=O | {
"ESOL (logS)": -4.551689199999999,
"LogP": 0.39399999999999974,
"Molecular Weight": 306.366,
"QED": 0.8721165091502266
} | C15H22N4O3 | ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']]] |
Cl.NCC(c1ccccc1)c1ccc(Oc2ccccc2)c2ccccc12 | {
"ESOL (logS)": -9.543608800000005,
"LogP": 6.144500000000005,
"Molecular Weight": 375.89900000000006,
"QED": 0.45403096972801127
} | C24H22ClNO | ['Cl', '[8*]C([8*])CN', '[16*]c1ccccc1', '[16*]c1ccc([16*])c2ccccc12', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])c2ccccc12', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]C([8*])CN', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])CN', '[16*]c1ccc([16*])c2ccccc12', ['8', '16']]] |
COc1ccc(NC(=O)c2cccc3cn[nH]c23)cc1 | {
"ESOL (logS)": -5.1661795999999995,
"LogP": 2.8238000000000003,
"Molecular Weight": 267.288,
"QED": 0.76641937970366
} | C15H13N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12'] | [['[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*]c1cccc2cn[nH]c12', ['6', '16']]] |
COc1ccccc1CNC(=O)c1cnc(N2CCCC2)nc1C | {
"ESOL (logS)": -6.631686600000001,
"LogP": 2.3238200000000004,
"Molecular Weight": 326.4000000000001,
"QED": 0.913193579205061
} | C18H22N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(C)n1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1ncc([16*])c(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(C)n1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O | {
"ESOL (logS)": -46.944102300000054,
"LogP": -5.187989999999926,
"Molecular Weight": 1864.2800000000013,
"QED": 0.01646732804237947
} | C85H146N28O19 | ['[1*]C(=O)[C@]([4*])(C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=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*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]'... |
CN(C)S(=O)(=O)c1ccc(Nc2ccc(F)cc2)nc1 | {
"ESOL (logS)": -5.6962998,
"LogP": 2.2146,
"Molecular Weight": 295.339,
"QED": 0.939143324218187
} | C13H14FN3O2S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
c1nc(CCCCN2CCCC2)c[nH]1 | {
"ESOL (logS)": -5.6921888,
"LogP": 1.8281999999999998,
"Molecular Weight": 193.29399999999998,
"QED": 0.7234108396805558
} | C11H19N3 | ['[14*]c1c[nH]cn1', '[4*]CCCC[8*]', '[5*]N1CCCC1'] | [['[4*]CCCC[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]CCCC[8*]', '[14*]c1c[nH]cn1', ['8', '14']]] |
COC(=O)Nc1cccc(C(=O)NCCN(C)c2ccccc2)c1 | {
"ESOL (logS)": -7.6343738,
"LogP": 2.7311000000000005,
"Molecular Weight": 327.38399999999996,
"QED": 0.8557021134916148
} | C18H21N3O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*... |
CN(C)C(=O)Cn1cc(NC(=O)Nc2ccc(C#N)c(Cl)c2)cn1 | {
"ESOL (logS)": -5.836463,
"LogP": 2.1403799999999995,
"Molecular Weight": 346.7780000000001,
"QED": 0.8846189183174408
} | C15H15ClN6O2 | ['[5*]N(C)C', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)c(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)c(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CN(Cc1cccs1)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 | {
"ESOL (logS)": -8.992847200000002,
"LogP": 3.091800000000002,
"Molecular Weight": 390.4860000000001,
"QED": 0.6722871846799552
} | C18H18N2O4S2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[14*... |
CN1CCC(NC(=O)c2ccc(Nc3nnc(-c4cc(C#N)cs4)o3)cc2)CC1 | {
"ESOL (logS)": -7.452168800000003,
"LogP": 3.237380000000001,
"Molecular Weight": 408.4870000000002,
"QED": 0.6672275519413229
} | C20H20N6O2S | ['[15*]C1CCN(C)CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1cc(C#N)cs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCN(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1cc(C#N)cs1', ['14', '14']]] |
N#Cc1ccc(CNC(=O)COc2ccc(F)cc2F)cc1 | {
"ESOL (logS)": -6.745094400000001,
"LogP": 2.5316800000000006,
"Molecular Weight": 302.28,
"QED": 0.9229016308962467
} | C16H12F2N2O2 | ['[16*]c1ccc(C#N)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CC[C@H](C)NC(=O)[C@@H](C)Sc1nc(C)cs1 | {
"ESOL (logS)": -6.605651000000001,
"LogP": 2.846820000000001,
"Molecular Weight": 258.412,
"QED": 0.8257915620524652
} | C11H18N2OS2 | ['[4*][C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', '[14*]c1nc(C)cs1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']]] |
Cc1nn(C)c(C)c1OS(=O)(=O)c1ccc2c(c1)C(=O)NCC2 | {
"ESOL (logS)": -4.364427200000001,
"LogP": 1.0905399999999998,
"Molecular Weight": 335.3850000000001,
"QED": 0.8481412244485328
} | C15H17N3O4S | ['[16*]c1c(C)nn(C)c1C', '[3*]OS(=O)(=O)c1ccc2c(c1)C(=O)NCC2'] | [['[3*]OS(=O)(=O)c1ccc2c(c1)C(=O)NCC2', '[16*]c1c(C)nn(C)c1C', ['3', '16']]] |
FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -11.257815800000003,
"LogP": 6.863800000000005,
"Molecular Weight": 459.9390000000002,
"QED": 0.434264182681357
} | C26H25ClF3NO | ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1([15*])CCNCC1', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*]C1([15*])CCNCC1', ['8', '15']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[15*]C1([15*])CCNCC1', '[16*]c1ccccc1', ['15', '16']], ['[16*]c1... |
C[C@]12C=CC(=O)C=C1CCC1C2CC[C@@]2(C)C1CCC21OCCO1 | {
"ESOL (logS)": -4.221964400000003,
"LogP": 4.037400000000003,
"Molecular Weight": 328.4520000000001,
"QED": 0.6731343927415443
} | C21H28O3 | ['C[C@]12C=CC(=O)C=C1CCC1C2CC[C@@]2(C)C1CCC21OCCO1'] | [] |
Nc1nccc2c1ncn2C/C=C\CO | {
"ESOL (logS)": -3.2183045999999997,
"LogP": 0.562,
"Molecular Weight": 204.23299999999998,
"QED": 0.7161209452607127
} | C10H12N4O | ['[9*]n1cnc2c(N)nccc21', '[7*]=CC[8*]', '[7*]=CCO'] | [['[7*]=CC[8*]', '[7*]=CCO', ['7', '7']], ['[7*]=CC[8*]', '[9*]n1cnc2c(N)nccc21', ['8', '9']]] |
C[C@H]1CCC[C@H]([NH2+][C@@H](C)C2(C)CC2)C1 | {
"ESOL (logS)": -4.6711925999999995,
"LogP": 2.3171,
"Molecular Weight": 196.35799999999995,
"QED": 0.71321190017184
} | C13H26N+ | ['[15*][C@H]1CCC[C@H](C)C1', '[5*][NH2+][5*]', '[4*][C@H]([8*])C', '[15*]C1(C)CC1'] | [['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@H]1CCC[C@H](C)C1', ['5', '15']], ['[4*][C@H]([8*])C', '[15*]C1(C)CC1', ['8', '15']]] |
CC1=CC(Nc2ccccc2)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O | {
"ESOL (logS)": -7.882741200000002,
"LogP": 4.161500000000003,
"Molecular Weight": 341.4510000000001,
"QED": 0.42717416841554556
} | C21H27NO3 | ['[7*]=CC1(O)C(C)=CC([15*])CC1(C)C', '[5*]N[5*]', '[16*]c1ccccc1', '[7*]=CC(=[7*])C', '[7*]=CC(=O)O'] | [['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[7*]=CC1(O)C(C)=CC([15*])CC1(C)C', ['5', '15']], ['[7*]=CC1(O)C(C)=CC([15*])CC1(C)C', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[7*]=CC(=O)O', ['7', '7']]] |
COCCOc1ncnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1cccc(OC)c1 | {
"ESOL (logS)": -12.441613600000005,
"LogP": 4.401000000000004,
"Molecular Weight": 487.5780000000003,
"QED": 0.4192626907962313
} | C24H29N3O6S | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1ncnc([14*])c1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C(C)(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc([14*])c1[16*]', ['3', '14']], ['[3*]O[3*]', '[14*]c1ncnc([14*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)... |
O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCN(C(=S)NCc2ccccc2)CC1 | {
"ESOL (logS)": -8.386738000000001,
"LogP": 4.1369000000000025,
"Molecular Weight": 523.3050000000002,
"QED": 0.6114716426456134
} | C18H18BrCl2N3O2S2 | ['[12*]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl', '[5*]NC(=S)N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]NC(=S)N1CCN([5*])CC1', ['4', '5']], ['[5*]NC(=S)N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(C)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C2CC2)c1 | {
"ESOL (logS)": -8.145782,
"LogP": 3.1395000000000017,
"Molecular Weight": 336.43500000000006,
"QED": 0.8808967587561903
} | C21H24N2O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])C[8*]', '[... |
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(C)c2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]12C | {
"ESOL (logS)": -12.096072000000003,
"LogP": 5.009200000000005,
"Molecular Weight": 791.98,
"QED": 0.28978255349180804
} | C41H65N3O12 | ['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[16*]c1ccccc1', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1[15*]', '[5*]N(C)C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@... |
CCOc1ccc(Nc2c(C)c(N[C@@H]3CCCNC3)nc3ccnn23)cc1 | {
"ESOL (logS)": -7.9987774,
"LogP": 3.3439200000000016,
"Molecular Weight": 366.46900000000005,
"QED": 0.6211959024680115
} | C20H26N6O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc2ccnn2c([14*])c1C', '[5*]N[5*]', '[15*][C@@H]1CCCNC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccnn2c([14*])c1C', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccnn2c([14*])c1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1CCCNC1', ['5', '15']]] |
COc1ccc(C(=O)N[C@@H](C)c2cc(C)oc2C)c(OC)c1OC | {
"ESOL (logS)": -8.101322000000001,
"LogP": 3.413240000000002,
"Molecular Weight": 333.3840000000001,
"QED": 0.8770340826909103
} | C18H23NO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1cc(C)oc1C', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c... |
CCC1CN(C(=O)Nc2ccc(C)c(F)c2)c2ccccc2S1 | {
"ESOL (logS)": -6.356513200000002,
"LogP": 5.056920000000003,
"Molecular Weight": 330.428,
"QED": 0.834794832436595
} | C18H19FN2OS | ['[8*]CC', '[5*]N1CC([13*])Sc2ccccc21', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N1CC([13*])Sc2ccccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']], ['[8*]CC', '[5*]N1CC([13*])Sc2ccccc21', ['8', '13']]] |
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