smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)CC(C)(C)C3 | {
"ESOL (logS)": -2.8525712,
"LogP": 1.2701999999999998,
"Molecular Weight": 301.34600000000006,
"QED": 0.794792490885494
} | C16H19N3O3 | ['[8*]CC', '[9*]n1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)CC(C)(C)C3'] | [['[8*]CC', '[9*]n1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)CC(C)(C)C3', ['8', '9']]] |
O=C(CS(=O)(=O)c1ccc2ccccc2n1)N1CCCC1 | {
"ESOL (logS)": -4.710567200000001,
"LogP": 1.6309000000000002,
"Molecular Weight": 304.3710000000002,
"QED": 0.8641411742983337
} | C15H16N2O3S | ['[1*]C(=O)CS(=O)(=O)c1ccc2ccccc2n1', '[5*]N1CCCC1'] | [['[1*]C(=O)CS(=O)(=O)c1ccc2ccccc2n1', '[5*]N1CCCC1', ['1', '5']]] |
CN(C)Cc1cc(/N=N/c2c(Cl)cccc2Cl)ccc1O | {
"ESOL (logS)": -7.740988200000003,
"LogP": 5.176000000000005,
"Molecular Weight": 324.211,
"QED": 0.7881840032892826
} | C15H15Cl2N3O | ['[5*]N(C)C', '[4*]C[8*]', '[16*]c1cc(/N=N/c2c(Cl)cccc2Cl)ccc1O'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(/N=N/c2c(Cl)cccc2Cl)ccc1O', ['8', '16']]] |
Cc1cc(C)c(-c2[nH]nc(CO)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 | {
"ESOL (logS)": -7.158478600000002,
"LogP": 3.605540000000003,
"Molecular Weight": 400.48200000000014,
"QED": 0.6996821223708959
} | C24H24N4O2 | ['[16*]c1cc([16*])c(C)cc1C', '[14*]c1n[nH]c([14*])c1C', '[8*]CO', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1C', ['6', '16']], ['[8*]CO', '[14*]c1n[nH]c([14*])c1C', ['8', '14']], ['[14*]c1n[nH]c([14*])c1C', '[16*]c1cc([16*])c(C)cc1C', ['14', '16']], ['[5*]N1CC([15*])C1', '[16*]c1ccc(C#N)cc1', ['15', '16']]] |
Cc1cc(NC(=O)c2ccccc2)c2ccccc2n1 | {
"ESOL (logS)": -5.139512000000002,
"LogP": 3.7955200000000024,
"Molecular Weight": 262.312,
"QED": 0.7629621961121292
} | C17H14N2O | ['[16*]c1cc(C)nc2ccccc12', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)nc2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
COc1cc(NC(C)CCCN2C(=O)[C@@H](C(C)C)NC2(C)C)c2ncccc2c1 | {
"ESOL (logS)": -10.299411200000002,
"LogP": 4.016500000000002,
"Molecular Weight": 398.5510000000001,
"QED": 0.7030984564319178
} | C23H34N4O2 | ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1', '[5*]N[5*]', '[4*]C(C)CCC[8*]', '[10*]N1C(=O)[C@@H]([13*])NC1(C)C', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1', ['3', '16']], ['[4*]C(C)CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ncccc2c1', ['5', '16']], ['[4*]C(C)CCC[8*]', '[10*]N1C(=O)[C@@H]([13*])NC1(C)C', ['8', '10']], ['[8*]C(C)C', '[10*]N1C(=O)[C@@H]([13*])NC1(C)C', ['8', '13']]] |
Cc1ccc(S(=O)(=O)NC2CCN(C(=O)C3CC3)CC2)cc1 | {
"ESOL (logS)": -5.589887600000001,
"LogP": 1.6743199999999996,
"Molecular Weight": 322.4300000000001,
"QED": 0.9168761648802624
} | C16H22N2O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CC(=O)Nc1cc(NCc2cnc(C(C)C)s2)ccc1F | {
"ESOL (logS)": -7.554785800000002,
"LogP": 3.9761000000000024,
"Molecular Weight": 307.394,
"QED": 0.8783290523120001
} | C15H18FN3OS | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[8*]C(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C(C)C', '[14*]c1cnc([14*])s1', ['8', '14']]] |
COc1cc(C(=O)N2CCNC(=O)C2c2ccc(F)cc2)ccc1O | {
"ESOL (logS)": -4.9664364,
"LogP": 1.8531999999999997,
"Molecular Weight": 344.34200000000004,
"QED": 0.8907166313799111
} | C18H17FN2O4 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCNC(=O)C1[13*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[5*]N1CCNC(=O)C1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CCOc1ccccc1CNC(=O)Nc1c(C)cc(C)cc1C | {
"ESOL (logS)": -7.942284400000003,
"LogP": 4.332260000000003,
"Molecular Weight": 312.41300000000007,
"QED": 0.862959632320237
} | C19H24N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(Cc1cc(Cl)c2c(c1)OCCO2)N1CCOCC1 | {
"ESOL (logS)": -3.8548506000000002,
"LogP": 1.5124999999999997,
"Molecular Weight": 297.73800000000006,
"QED": 0.8301641689015157
} | C14H16ClNO4 | ['[1*]C(=O)C[8*]', '[16*]c1cc(Cl)c2c(c1)OCCO2', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cc(Cl)c2c(c1)OCCO2', ['8', '16']]] |
COc1ccc(NC(=O)C(NC(=O)c2cccc(C)c2)C(C)C)cn1 | {
"ESOL (logS)": -7.7595318,
"LogP": 2.7917200000000006,
"Molecular Weight": 341.41100000000006,
"QED": 0.8465292917652726
} | C19H23N3O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
C=CCNC(=O)CSc1nnc(NC(=O)Nc2ccccc2)s1 | {
"ESOL (logS)": -8.215666200000001,
"LogP": 2.5764000000000005,
"Molecular Weight": 349.44100000000003,
"QED": 0.4055362424160986
} | C14H15N5O2S2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[... |
CC(C)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl | {
"ESOL (logS)": -7.480290000000003,
"LogP": 4.424400000000004,
"Molecular Weight": 347.8900000000001,
"QED": 0.8891575196574064
} | C19H26ClN3O | ['[8*]C(C)C', '[14*]c1nn(C)c([14*])c1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c([14*])c1Cl', ['6', '14']], ['[8*]C(C)C', '[14*]c1nn(C)c([14*])c1Cl', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccccc1S(=O)(=O)N=c1cccc(C)[nH]1 | {
"ESOL (logS)": -4.543096199999999,
"LogP": 1.6213199999999999,
"Molecular Weight": 278.33299999999997,
"QED": 0.9270132904326515
} | C13H14N2O3S | ['[3*]OC', '[16*]c1ccccc1S(=O)(=O)N=c1cccc(C)[nH]1'] | [['[3*]OC', '[16*]c1ccccc1S(=O)(=O)N=c1cccc(C)[nH]1', ['3', '16']]] |
Cc1cccc(-c2nc(CN3CCN(C(=O)C4CCCO4)CC3)cs2)c1 | {
"ESOL (logS)": -6.626620800000001,
"LogP": 2.941720000000001,
"Molecular Weight": 371.5060000000001,
"QED": 0.8289911623426169
} | C20H25N3O2S | ['[16*]c1cccc(C)c1', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccc(C)c1', ['14', '16']]] |
CCCCC1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(=O)OCC)C1 | {
"ESOL (logS)": -12.399892800000005,
"LogP": 5.299600000000004,
"Molecular Weight": 487.60400000000027,
"QED": 0.3246573582679631
} | C28H33N5O3 | ['[8*]CCCC', '[7*]=C1CC([15*])(C)CC(=O)N1[10*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[7*]=C1CC([15*])(C)CC(=O)N1[10*]', '[1*]C(=O)C=[7*]', ['7', '7']], ['[8*]C[8*]', '[7*]=C1CC([15*])(C)CC(=O)N1[10*]', ['8', '10']], ['[8*]CCCC', '[7*]=C1CC([15*])(C)CC(=O)N1[10*]', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['... |
O=C(c1ccccc1)N1CCCCC1 | {
"ESOL (logS)": -3.1444006,
"LogP": 2.3127000000000004,
"Molecular Weight": 189.25799999999992,
"QED": 0.6635330470985762
} | C12H15NO | ['[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1cnc(C(=O)NCC(C)O)c2cccc(N)c12 | {
"ESOL (logS)": -3.9844083999999995,
"LogP": 1.23602,
"Molecular Weight": 259.309,
"QED": 0.7234431559020404
} | C14H17N3O2 | ['[14*]c1ncc(C)c2c(N)cccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc(C)c2c(N)cccc12', ['6', '14']]] |
Brc1ccccc1NCCOCc1ccco1 | {
"ESOL (logS)": -8.164820800000001,
"LogP": 3.6708000000000016,
"Molecular Weight": 296.164,
"QED": 0.8258850806236746
} | C13H14BrNO2 | ['[16*]c1ccccc1Br', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Br', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cccc(F)c3n(Cc3ccc(F)cc3)c1=O)N2 | {
"ESOL (logS)": -8.553173400000002,
"LogP": 3.6029000000000027,
"Molecular Weight": 559.5720000000002,
"QED": 0.3401458711046815
} | C25H19F2N3O6S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[9*]n1c(=O)c(C2=CS(=O)(=O)c3cc([16*])ccc3N2)c(O)c2cccc(F)c21', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[9*]n1c(=O)c(C2=CS(=O)(=O)c3cc([16*])ccc3N2)c(O)c2cccc(F)c21', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(=O)c(C2=CS(=O)(=O)c3cc([16*])ccc3N2)c(O)c2cccc(F)c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CN(C(=O)c1ccccc1Cl)C(C#N)c1ccncc1 | {
"ESOL (logS)": -5.5688352000000005,
"LogP": 3.071880000000001,
"Molecular Weight": 285.734,
"QED": 0.8706442323249175
} | C15H12ClN3O | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[4*]C([8*])C#N', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]C([8*])C#N', '[16*]c1ccncc1', ['8', '16']]] |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(... | {
"ESOL (logS)": -76.01397339999986,
"LogP": -18.280700000000135,
"Molecular Weight": 3402.711999999989,
"QED": 0.009576343344411752
} | C149H221N41O49S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[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(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O... |
C=CCN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 | {
"ESOL (logS)": -6.645097800000002,
"LogP": 3.2974000000000023,
"Molecular Weight": 306.4090000000001,
"QED": 0.8092776840716074
} | C20H22N2O | ['[4*]CC=C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC=C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CCCCc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | {
"ESOL (logS)": -16.048956400000005,
"LogP": 6.162300000000006,
"Molecular Weight": 521.7270000000003,
"QED": 0.2351926789145794
} | C30H39N3O3S | ['[8*]CCCC', '[9*]n1c([14*])nc([14*])c1[14*]', '[8*]CC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](S)CC(C)C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[1*]C(=O)[C@@H](S)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc([14*])c1[14*]', ['8', '9']], ['[8*]CCCC', '[9*]n1c([14*])nc([14*])c1[14*]', ['8', '14']], ['[8*]CC', '[9*]n1c([14*])nc([14*])c1[14*]', ['8', ... |
Cc1nc(N)sc1C(=O)N[C@H]1CN(CCO)C[C@@H]1C1CC1 | {
"ESOL (logS)": -5.164341200000001,
"LogP": 0.4662199999999994,
"Molecular Weight": 310.42300000000006,
"QED": 0.7350419980906152
} | C14H22N4O2S | ['[14*]c1sc(N)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1C[C@H](C2CC2)[C@@H]([15*])C1', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N1C[C@H](C2CC2)[C@@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1C[C@H](C2CC2)[C@@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1sc(N)nc1C', ['6', '14']]] |
CCc1ccc(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 | {
"ESOL (logS)": -7.186268400000002,
"LogP": 3.0793000000000017,
"Molecular Weight": 328.4370000000001,
"QED": 0.8851082098412436
} | C18H20N2O2S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', ['5', '14']], ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCC2', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN(C(=O)Cn1c(=O)oc2cccc(N)c21)C1CCCCC1 | {
"ESOL (logS)": -4.784558400000001,
"LogP": 1.9677999999999998,
"Molecular Weight": 303.36200000000014,
"QED": 0.8789114415595466
} | C16H21N3O3 | ['[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2cccc(N)c21', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2cccc(N)c21', ['8', '9']]] |
CCOC(=O)c1ccc(Cn2c3c(c4cc(F)ccc42)C[NH+](C)CC3)cc1 | {
"ESOL (logS)": -6.437158800000002,
"LogP": 2.576200000000001,
"Molecular Weight": 367.44400000000013,
"QED": 0.7197478761344406
} | C22H24FN2O2+ | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c2c(c3cc(F)ccc31)C[NH+](C)CC2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c2c(c3cc(F)ccc31)C[NH+](C)CC2', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOC(=O)c1c(NC(=O)CCc2cnn(C)c2)sc(C)c1C | {
"ESOL (logS)": -7.690917000000001,
"LogP": 2.846440000000001,
"Molecular Weight": 335.4290000000001,
"QED": 0.8239583479139463
} | C16H21N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/C=N/O)cc3)NC(=O)NC1=O)C2 | {
"ESOL (logS)": -5.4862058000000005,
"LogP": 1.089,
"Molecular Weight": 418.4090000000001,
"QED": 0.22572310077272414
} | C22H18N4O5 | ['[3*]OC', '[10*]N1Cc2ccc([16*])cc2C1=O', '[8*]C[8*]', '[13*][C@@]1(C#Cc2ccc(/C=N/O)cc2)NC(=O)NC1=O'] | [['[3*]OC', '[10*]N1Cc2ccc([16*])cc2C1=O', ['3', '16']], ['[8*]C[8*]', '[10*]N1Cc2ccc([16*])cc2C1=O', ['8', '10']], ['[8*]C[8*]', '[13*][C@@]1(C#Cc2ccc(/C=N/O)cc2)NC(=O)NC1=O', ['8', '13']]] |
CCCCCCOc1cccc(CCOc2cc(OCCCN)ccc2C(=O)NC2c3ccccc3-c3ccccc32)c1 | {
"ESOL (logS)": -19.527866600000007,
"LogP": 7.494600000000008,
"Molecular Weight": 578.7530000000003,
"QED": 0.13462414716800153
} | C37H42N2O4 | ['[4*]CCCCCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CCCN', '[1*]C([6*])=O', '[5*]NC1c2ccccc2-c2ccccc21'] | [['[1*]C([6*])=O', '[5*]NC1c2ccccc2-c2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCN', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([... |
Cc1ccc2c(n1)OCCN2C(=O)c1cc2ccccc2c(=O)[nH]1 | {
"ESOL (logS)": -3.6728368000000007,
"LogP": 2.27072,
"Molecular Weight": 321.33600000000007,
"QED": 0.7458688952275624
} | C18H15N3O3 | ['[5*]N1CCOc2nc(C)ccc21', '[1*]C([6*])=O', '[14*]c1cc2ccccc2c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCOc2nc(C)ccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2c(=O)[nH]1', ['6', '14']]] |
CC(C)[C@H](NC(=O)N(C)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1cccnc1)C(C)C | {
"ESOL (logS)": -20.2269156,
"LogP": 3.6856000000000035,
"Molecular Weight": 794.9979999999999,
"QED": 0.08294180162918625
} | C44H58N8O6 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccnc1', '[5*]N[5*]', '[4*][C@@H](C[8*])[C@H](O)[C@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc... | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C... |
CC(Sc1nncs1)C(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.348613600000001,
"LogP": 3.3108000000000013,
"Molecular Weight": 299.808,
"QED": 0.8800967636355124
} | C11H10ClN3OS2 | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nncs1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
C[C@@H](c1ccccc1)N1COc2ccc3c(c2C1)O/C(=C\c1ccc(F)cc1)C3=O | {
"ESOL (logS)": -7.658559400000003,
"LogP": 5.355000000000005,
"Molecular Weight": 401.43700000000007,
"QED": 0.5544298415276653
} | C25H20FNO3 | ['[4*][C@H]([8*])C', '[16*]c1ccccc1', '[5*]N1COc2ccc3c(c2C1)OC(=[7*])C3=O', '[7*]=Cc1ccc(F)cc1'] | [['[4*][C@H]([8*])C', '[5*]N1COc2ccc3c(c2C1)OC(=[7*])C3=O', ['4', '5']], ['[5*]N1COc2ccc3c(c2C1)OC(=[7*])C3=O', '[7*]=Cc1ccc(F)cc1', ['7', '7']], ['[4*][C@H]([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Cl.NCc1ccccc1O | {
"ESOL (logS)": -2.1074202,
"LogP": 1.2727,
"Molecular Weight": 159.61599999999999,
"QED": 0.6485624027534098
} | C7H10ClNO | ['Cl', '[8*]CN', '[16*]c1ccccc1O'] | [['[8*]CN', '[16*]c1ccccc1O', ['8', '16']]] |
CCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C | {
"ESOL (logS)": -7.2679706,
"LogP": 1.87252,
"Molecular Weight": 387.46500000000015,
"QED": 0.6289241475025553
} | C18H21N5O3S | ['[8*]CCC', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[8*]CCC', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['11', '14']]] |
Cc1nc(C)c(CC(=O)NCc2ncc(-c3ccccc3)[nH]2)c(=O)[nH]1 | {
"ESOL (logS)": -6.200290799999999,
"LogP": 1.6357399999999995,
"Molecular Weight": 337.383,
"QED": 0.658150792698639
} | C18H19N5O2 | ['[16*]c1c(C)nc(C)[nH]c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])[nH]1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])[nH]1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']], ['[14*]c1cnc([14*])[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
CCCCCc1cc2cc(CCCCCN)ccc2nc1N | {
"ESOL (logS)": -10.6860204,
"LogP": 4.221200000000002,
"Molecular Weight": 299.462,
"QED": 0.6812500326046144
} | C19H29N3 | ['[8*]CCCCC', '[16*]c1ccc2nc(N)c([16*])cc2c1', '[8*]CCCCCN'] | [['[8*]CCCCC', '[16*]c1ccc2nc(N)c([16*])cc2c1', ['8', '16']], ['[8*]CCCCCN', '[16*]c1ccc2nc(N)c([16*])cc2c1', ['8', '16']]] |
COC(=O)C1(N(C)C(=O)Cn2ccnn2)CCCCC1 | {
"ESOL (logS)": -4.527845599999999,
"LogP": 0.6123999999999992,
"Molecular Weight": 280.32800000000003,
"QED": 0.7552568209663278
} | C13H20N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[9*]n1ccnn1', ['8', '9']]] |
Cc1ccc(NCCCC(=O)N/N=C2\CCCC[C@@H]2C)cc1 | {
"ESOL (logS)": -8.2566254,
"LogP": 3.8694200000000025,
"Molecular Weight": 301.434,
"QED": 0.6188215816882473
} | C18H27N3O | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[4*]CCCC(=O)N/N=C1\\CCCC[C@@H]1C'] | [['[4*]CCCC(=O)N/N=C1\\CCCC[C@@H]1C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
COCCN(Cc1ccco1)C(=O)Cc1cccc(F)c1F | {
"ESOL (logS)": -8.4882994,
"LogP": 2.775500000000001,
"Molecular Weight": 309.312,
"QED": 0.7896473341397757
} | C16H17F2NO3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCC | {
"ESOL (logS)": -8.8854884,
"LogP": 2.817700000000001,
"Molecular Weight": 260.37699999999995,
"QED": 0.40010200458804523
} | C17H24O2 | ['[7*]=C[C@H](O)C#CC#C[C@H](O)C=C', '[7*]=CCCCCCCC'] | [['[7*]=C[C@H](O)C#CC#C[C@H](O)C=C', '[7*]=CCCCCCCC', ['7', '7']]] |
C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O | {
"ESOL (logS)": -9.202836600000005,
"LogP": 5.080200000000006,
"Molecular Weight": 471.66300000000035,
"QED": 0.3666032648465981
} | C27H37NO4S | ['[15*][C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3', ['3', '15']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
Cc1ccc(S(=O)(=O)NCCCc2ccco2)cc1 | {
"ESOL (logS)": -7.3224838000000005,
"LogP": 2.4991200000000005,
"Molecular Weight": 279.361,
"QED": 0.8264629478268354
} | C14H17NO3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1ccco1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]CCC[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1cc(C(=O)NCCCOCc2ccco2)c(C)o1 | {
"ESOL (logS)": -8.1898522,
"LogP": 2.8261400000000014,
"Molecular Weight": 277.32,
"QED": 0.7903079345037931
} | C15H19NO4 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
O=C(CCCn1cccn1)NC1CCSc2c(F)cccc21 | {
"ESOL (logS)": -7.178402000000002,
"LogP": 3.155700000000002,
"Molecular Weight": 319.40500000000003,
"QED": 0.9206972715250747
} | C16H18FN3OS | ['[1*]C(=O)CCC[8*]', '[9*]n1cccn1', '[5*]NC1CCSc2c(F)cccc21'] | [['[1*]C(=O)CCC[8*]', '[5*]NC1CCSc2c(F)cccc21', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[9*]n1cccn1', ['8', '9']]] |
COc1ccc(CN2CCCN(CC3CCCCC3)C[C@@H]2C)cc1 | {
"ESOL (logS)": -8.019370200000001,
"LogP": 4.171700000000004,
"Molecular Weight": 330.516,
"QED": 0.8056346282569682
} | C21H34N2O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCCN([5*])[C@@H](C)C1', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCN([5*])[C@@H](C)C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])[C@@H](C)C1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN(CC)C(=O)c1ccc(N)c(Br)c1 | {
"ESOL (logS)": -5.1265586,
"LogP": 2.5133,
"Molecular Weight": 271.158,
"QED": 0.8584698523339543
} | C11H15BrN2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccc(N)c(Br)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(N)c(Br)c1', ['6', '16']]] |
CCCC(C(=O)NC(C)(C)C)N(CC1CCCO1)C(=O)c1snc(C(N)=O)c1N | {
"ESOL (logS)": -8.701585000000001,
"LogP": 1.5288000000000013,
"Molecular Weight": 425.5550000000002,
"QED": 0.5767130037946236
} | C19H31N5O4S | ['[1*]C(=O)C([4*])CCC', '[5*]N[5*]', '[4*]C(C)(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', '[6*]C(N)=O'] | [['[1*]C(=O)C([4*])CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[6*]C(N)=O', '[1... |
Nc1nc(=O)c2cc(NCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)ccc2[nH]1 | {
"ESOL (logS)": -9.100529600000002,
"LogP": 1.1652,
"Molecular Weight": 439.42800000000017,
"QED": 0.2842392629112902
} | C21H21N5O6 | ['[16*]c1ccc2[nH]c(N)nc(=O)c2c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](CCC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(N)nc(=O)c2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(OC)cc(-c2cc(C)c3nc(Nc4ccc(C)cc4C)nnc3c2)c1 | {
"ESOL (logS)": -8.949040200000004,
"LogP": 5.3778600000000045,
"Molecular Weight": 400.48200000000014,
"QED": 0.4851304659391308
} | C24H24N4O2 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[14*]c1nnc2cc([16*])cc(C)c2n1', '[5*]N[5*]', '[16*]c1ccc(C)cc1C'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc2cc([16*])cc(C)c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[16*]c1cc([16*])cc([16*])c1', '[14*]c1nnc2cc([16*])cc(C)c2n1', ['16', '16']]] |
Cc1nc(CNS(=O)(=O)Cc2cccc(Cl)c2)no1 | {
"ESOL (logS)": -6.0550236,
"LogP": 1.65102,
"Molecular Weight": 301.75500000000005,
"QED": 0.9073662049694347
} | C11H12ClN3O3S | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[8*]CS([12*])(=O)=O', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCOc1ccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)cc1 | {
"ESOL (logS)": -6.8238688,
"LogP": 2.4913,
"Molecular Weight": 340.379,
"QED": 0.8200879051300516
} | C19H20N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1(C)Oc2ccccc2NC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1(C)Oc2ccccc2NC1=O', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1 | {
"ESOL (logS)": -11.832327600000003,
"LogP": 4.445800000000004,
"Molecular Weight": 461.5280000000001,
"QED": 0.442929917799446
} | C25H30F3N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[8*]C(F)(F)F... |
CC(Cn1ccnc1S(C)(=O)=O)C(=O)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.558502,
"LogP": 2.0838,
"Molecular Weight": 328.34,
"QED": 0.7881888753646282
} | C14H14F2N2O3S | ['[6*]C(=O)C(C)C[8*]', '[9*]n1ccnc1S(C)(=O)=O', '[16*]c1ccc(F)c(F)c1'] | [['[6*]C(=O)C(C)C[8*]', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[6*]C(=O)C(C)C[8*]', '[9*]n1ccnc1S(C)(=O)=O', ['8', '9']]] |
CN1C(=O)/C(=C/c2ccncc2)S/C1=N\c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -6.039402800000001,
"LogP": 4.334200000000003,
"Molecular Weight": 363.36400000000003,
"QED": 0.7461349470193493
} | C17H12F3N3OS | ['[7*]=C1S/C(=N\\c2ccc([16*])cc2)N(C)C1=O', '[7*]=Cc1ccncc1', '[8*]C(F)(F)F'] | [['[7*]=C1S/C(=N\\c2ccc([16*])cc2)N(C)C1=O', '[7*]=Cc1ccncc1', ['7', '7']], ['[8*]C(F)(F)F', '[7*]=C1S/C(=N\\c2ccc([16*])cc2)N(C)C1=O', ['8', '16']]] |
C[C@H](Oc1cc(C(=O)NC(C(N)=O)C2(C)COC2)ncc1C1CC1)C(F)(F)F | {
"ESOL (logS)": -8.249131,
"LogP": 1.9087999999999994,
"Molecular Weight": 401.38500000000005,
"QED": 0.7265123379213844
} | C18H22F3N3O4 | ['[4*][C@@H](C)C(F)(F)F', '[3*]O[3*]', '[14*]c1cc([16*])c([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C(N)=O', '[15*]C1(C)COC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*][C@@H](C)C(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c([16*])cn1', ['3', '16']], ['[4*]C([8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])cn1', ['6', '14']], ['[4*]C([8*])C(N)=O', '[15*]C1(C)COC1', ['8', '15']],... |
CC(C)Cc1nnc(SCc2ccccc2)n1Cc1ccccc1 | {
"ESOL (logS)": -9.883286400000003,
"LogP": 4.817200000000004,
"Molecular Weight": 337.4920000000001,
"QED": 0.5792943210499623
} | C20H23N3S | ['[8*]CC(C)C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]CC(C)C', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(nn2)OCCO3)CC1 | {
"ESOL (logS)": -7.038828400000002,
"LogP": 2.0531999999999995,
"Molecular Weight": 451.5020000000003,
"QED": 0.6359620776207306
} | C24H26FN5O3 | ['[4*]C[C@@H]1Cn2c(=O)ccc3ccc(F)c1c32', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2c(nn1)OCCO2'] | [['[4*]C[C@@H]1Cn2c(=O)ccc3ccc(F)c1c32', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cc2c(nn1)OCCO2', ['8', '14']]] |
CCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1cscn1 | {
"ESOL (logS)": -4.8329118,
"LogP": 2.0185,
"Molecular Weight": 295.364,
"QED": 0.8003539297813254
} | C13H17N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)N(C)C(=O)N(C)C1[13*]', '[14*]c1cscn1'] | [['[1*]C(=O)C1=C(C)N(C)C(=O)N(C)C1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(C)N(C)C(=O)N(C)C1[13*]', '[14*]c1cscn1', ['13', '14']]] |
COc1cccc(-c2cc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)on2)c1 | {
"ESOL (logS)": -7.838827000000004,
"LogP": 4.488800000000004,
"Molecular Weight": 420.4650000000002,
"QED": 0.6192390939638878
} | C24H24N2O5 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[5*]N1CCC[C@@H]1[13*]', '[16*]c1ccc2c(c1)OCCCO2', ['13', '16']], ['[14*]c1cc([14*])on1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCc1ccccc1OCC(=O)Nc1ccccc1C#N | {
"ESOL (logS)": -6.991080800000001,
"LogP": 3.138180000000001,
"Molecular Weight": 280.327,
"QED": 0.9148053861000761
} | C17H16N2O2 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Nc1ccc(-c2nnc(N3CCc4ccccc4C3)o2)cc1 | {
"ESOL (logS)": -4.5518654000000005,
"LogP": 2.8815000000000017,
"Molecular Weight": 292.342,
"QED": 0.7355226221204659
} | C17H16N4O | ['[16*]c1ccc(N)cc1', '[14*]c1nnc([14*])o1', '[5*]N1CCc2ccccc2C1'] | [['[5*]N1CCc2ccccc2C1', '[14*]c1nnc([14*])o1', ['5', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(N)cc1', ['14', '16']]] |
COc1cc2ncc3c(c2cc1OCc1ccc(F)cc1)n(-c1ccc(C#N)cc1F)c(=O)n3C | {
"ESOL (logS)": -8.914570600000005,
"LogP": 4.614880000000004,
"Molecular Weight": 472.45100000000014,
"QED": 0.37304771273944615
} | C26H18F2N4O3 | ['[3*]OC', '[9*]n1c(=O)n(C)c2cnc3cc([16*])c([16*])cc3c21', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(C#N)cc1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[9*]n1c(=O)n(C)c2cnc3cc([16*])c([16*])cc3c21', ['3', '16']], ['[3*]O[3*]', '[9*]n1c(=O)n(C)c2cnc3cc([16*])c([16*])cc3c21', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[9*]n1c(=O)n(C)c2cnc3cc([16*])c([16*])cc3c21', '[16*]c1ccc(C#N)cc1F', ['9', '16'... |
Cc1ccc(C(N)=O)cc1NC(=O)NCc1nc2ccccc2s1 | {
"ESOL (logS)": -6.354481200000001,
"LogP": 3.0253200000000016,
"Molecular Weight": 340.4080000000001,
"QED": 0.6807721091282062
} | C17H16N4O2S | ['[16*]c1ccc(C)c([16*])c1', '[6*]C(N)=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2s1'] | [['[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*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
O=C1C(Cl)=C(Nc2cccc(F)c2)C(=O)c2[nH]c(-c3ccncc3)nc21 | {
"ESOL (logS)": -6.122230000000001,
"LogP": 3.5523000000000016,
"Molecular Weight": 368.7550000000001,
"QED": 0.7377415509460373
} | C18H10ClFN4O2 | ['[5*]NC1=C(Cl)C(=O)c2nc([14*])[nH]c2C1=O', '[16*]c1cccc(F)c1', '[16*]c1ccncc1'] | [['[5*]NC1=C(Cl)C(=O)c2nc([14*])[nH]c2C1=O', '[16*]c1cccc(F)c1', ['5', '16']], ['[5*]NC1=C(Cl)C(=O)c2nc([14*])[nH]c2C1=O', '[16*]c1ccncc1', ['14', '16']]] |
O=C(NCCCOCC1CCCO1)Nc1cccc(Cl)c1F | {
"ESOL (logS)": -8.748248400000001,
"LogP": 3.186300000000001,
"Molecular Weight": 330.78700000000003,
"QED": 0.7548090846078386
} | C15H20ClFN2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[16*]c1cccc(Cl)c1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1F', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(N)=O)CC3)c(F)c2)C(=O)O1 | {
"ESOL (logS)": -5.220882800000001,
"LogP": 0.5161999999999999,
"Molecular Weight": 444.46400000000017,
"QED": 0.5765079856740974
} | C17H22F2N6O4S | ['[5*]NC(=S)OC', '[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', '[16*]c1cc(F)c([16*])c(F)c1', '[5*]N1CCNN(C(N)=O)CC1'] | [['[4*]C[8*]', '[5*]NC(=S)OC', ['4', '5']], ['[5*]N1CCNN(C(N)=O)CC1', '[16*]c1cc(F)c([16*])c(F)c1', ['5', '16']], ['[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1cc(F)c([16*])c(F)c1', ['10', '16']]] |
CN1CCc2ccccc2C1CC(=O)NCc1ccco1 | {
"ESOL (logS)": -5.8835388,
"LogP": 2.5151000000000003,
"Molecular Weight": 284.359,
"QED": 0.9380521078385481
} | C17H20N2O2 | ['[1*]C(=O)CC1c2ccccc2CCN1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CC1c2ccccc2CCN1C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC1CCCC(N(C)C(=O)Nc2ccc3c(c2)OCO3)C1 | {
"ESOL (logS)": -5.034601600000002,
"LogP": 3.4577000000000018,
"Molecular Weight": 290.3630000000001,
"QED": 0.9071788751556639
} | C16H22N2O3 | ['[15*]C1CCCC(C)C1', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCCC(C)C1', ['5', '15']]] |
CCn1nnc2cc(C(=O)Nc3cc(C)ccc3C)ccc21 | {
"ESOL (logS)": -5.6468338000000005,
"LogP": 3.3203400000000016,
"Molecular Weight": 294.358,
"QED": 0.805791870901818
} | C17H18N4O | ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', ['8', '9']]] |
O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\NNc1ccccc1 | {
"ESOL (logS)": -7.4965589999999995,
"LogP": 2.4559000000000006,
"Molecular Weight": 354.40999999999997,
"QED": 0.31593306495626394
} | C19H22N4O3 | ['[10*]N1C(=O)NC(=O)/C(=C/NNc2ccccc2)C1=O', '[8*]CCC1=CCCCC1'] | [['[8*]CCC1=CCCCC1', '[10*]N1C(=O)NC(=O)/C(=C/NNc2ccccc2)C1=O', ['8', '10']]] |
NC(=O)C1(c2ccccc2CCc2nc(Nc3cnn(C4CCNCC4)c3)ncc2Cl)CC1 | {
"ESOL (logS)": -10.066052800000001,
"LogP": 3.2967000000000013,
"Molecular Weight": 465.98900000000026,
"QED": 0.470413299017943
} | C24H28ClN7O | ['[6*]C(N)=O', '[15*]C1([15*])CC1', '[16*]c1ccccc1[16*]', '[8*]CC[8*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[15*]C1CCNCC1'] | [['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[6*]C(N)=O', '[15*]C1([15*])CC1', ['6', '15']], ['[8*]CC[8*]', '[14*]c1ncc(Cl)c([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cc([16*])cn1', '[15*]C1CCNCC1', ['9', '15']], [... |
CCc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1C2(C)O | {
"ESOL (logS)": -4.104331800000001,
"LogP": 1.8988,
"Molecular Weight": 309.369,
"QED": 0.5821682493877888
} | C18H19N3O2 | ['[8*]CC', '[16*]c1ccc2c(c1)C(C)(O)c1cccc([16*])c1-2', '[6*]C(=O)N=C(N)N'] | [['[6*]C(=O)N=C(N)N', '[16*]c1ccc2c(c1)C(C)(O)c1cccc([16*])c1-2', ['6', '16']], ['[8*]CC', '[16*]c1ccc2c(c1)C(C)(O)c1cccc([16*])c1-2', ['8', '16']]] |
Cc1ccc(CNCCN2CCOCC2)o1 | {
"ESOL (logS)": -5.2368714,
"LogP": 1.00982,
"Molecular Weight": 224.30399999999995,
"QED": 0.7574852525390225
} | C12H20N2O2 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccccn3)cnn2-c2ccc(F)cc2F)CC1 | {
"ESOL (logS)": -9.054485200000006,
"LogP": 4.590000000000004,
"Molecular Weight": 497.54600000000016,
"QED": 0.5570597838247563
} | C26H29F2N5O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[16*]c1ccc(F)cc1F'] | [['[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*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8'... |
COc1ccc(-c2c(-c3nc(CO)c4c(=O)[nH]c(C)nn34)c(C)nn2C)cn1 | {
"ESOL (logS)": -5.0672944,
"LogP": 0.9978399999999995,
"Molecular Weight": 381.3960000000001,
"QED": 0.5403604323425832
} | C18H19N7O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[14*]c1c([16*])c(C)nn1C', '[14*]c1nc([14*])n2nc(C)[nH]c(=O)c12', '[8*]CO'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[8*]CO', '[14*]c1nc([14*])n2nc(C)[nH]c(=O)c12', ['8', '14']], ['[14*]c1c([16*])c(C)nn1C', '[14*]c1ccc([16*])cn1', ['14', '16']], ['[14*]c1nc([14*])n2nc(C)[nH]c(=O)c12', '[14*]c1c([16*])c(C)nn1C', ['14', '16']]] |
O=C(Cc1cnc(-n2cccc2)s1)NCc1ccco1 | {
"ESOL (logS)": -6.428523800000002,
"LogP": 2.385700000000001,
"Molecular Weight": 287.34400000000005,
"QED": 0.7835048664998797
} | C14H13N3O2S | ['[1*]C(=O)C[8*]', '[14*]c1cnc([14*])s1', '[9*]n1cccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1cccc1', '[14*]c1cnc([14*])s1', ['9', '14']]] |
N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1 | {
"ESOL (logS)": -14.605947900000002,
"LogP": 3.234670000000003,
"Molecular Weight": 607.7590000000002,
"QED": 0.07820513206062796
} | C35H41N7O3 | ['[5*]NC(=N)N', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['... |
COc1ccccc1C(=O)Nc1ccc(C)cc1C(=O)c1ccccc1 | {
"ESOL (logS)": -8.244227200000001,
"LogP": 4.486920000000003,
"Molecular Weight": 345.398,
"QED": 0.6934309358126165
} | C22H19NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1ccc(S(=O)(=O)N(C)c2cccc(N)c2)s1 | {
"ESOL (logS)": -5.0330246,
"LogP": 2.46382,
"Molecular Weight": 282.39,
"QED": 0.879567712411117
} | C12H14N2O2S2 | ['[12*]S(=O)(=O)c1ccc(C)s1', '[5*]N([5*])C', '[16*]c1cccc(N)c1'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)s1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1cccc(N)c1', ['5', '16']]] |
Cc1ccc(Cn2nccc2NC(=O)COc2ccccc2C#N)o1 | {
"ESOL (logS)": -7.618236200000002,
"LogP": 2.7220000000000013,
"Molecular Weight": 336.3510000000001,
"QED": 0.7468643157259397
} | C18H16N4O3 | ['[14*]c1ccc(C)o1', '[8*]C[8*]', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
CC(C)n1nccc1NC(=O)CCCc1cccs1 | {
"ESOL (logS)": -7.8665836,
"LogP": 3.486900000000002,
"Molecular Weight": 277.3929999999999,
"QED": 0.8782702511392181
} | C14H19N3OS | ['[8*]C(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']], ['[1*]C(=O)CCC[8*]', '[14*]c1cccs1', ['8', '14']]] |
C=CCc1cc(Cl)ccc1OCCCNC(C)CC.O=C(O)C(=O)O | {
"ESOL (logS)": -10.4736312,
"LogP": 3.381100000000001,
"Molecular Weight": 371.8610000000001,
"QED": 0.3496320136807573
} | C18H26ClNO5 | ['[8*]CC=C', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]C(C)CC', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[8*]CC=C', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
Nc1ccc(C2=NN(C3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc1 | {
"ESOL (logS)": -5.285257800000003,
"LogP": 2.631900000000001,
"Molecular Weight": 457.28400000000033,
"QED": 0.6997086815467429
} | C20H17BrN4O4 | ['[10*]N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1=O)OCCO3', '[13*]C1CC(Br)=NO1'] | [['[10*]N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1=O)OCCO3', '[13*]C1CC(Br)=NO1', ['10', '13']]] |
CNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cccc(OC)c1 | {
"ESOL (logS)": -8.984118,
"LogP": 3.1686000000000014,
"Molecular Weight": 434.5000000000001,
"QED": 0.5214183461236813
} | C23H26N6O3 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5... |
Cc1ccc(NC(=O)COc2cccc(-c3nc(C)no3)c2)c(C)c1 | {
"ESOL (logS)": -7.553746600000002,
"LogP": 3.6793600000000026,
"Molecular Weight": 337.3790000000001,
"QED": 0.7682918129880811
} | C19H19N3O3 | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[14*]c1nc(C)no1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[14*]c1nc(C)no1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
NCCCNS(=O)(=O)c1cccc2cnccc12 | {
"ESOL (logS)": -5.3320926,
"LogP": 0.8618999999999994,
"Molecular Weight": 265.338,
"QED": 0.785243396240128
} | C12H15N3O2S | ['[4*]CCCN', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2cnccc12'] | [['[4*]CCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2cnccc12', ['5', '12']]] |
O.S=C1NC=NC2N=CNC12 | {
"ESOL (logS)": 0.46679539999999975,
"LogP": -1.5532,
"Molecular Weight": 172.21300000000002,
"QED": 0.4338733064836119
} | C5H8N4OS | ['O', 'S=C1NC=NC2N=CNC12'] | [] |
COCCCN1C(=O)Cn2cccc2C1C(=O)NC1CCCCC1 | {
"ESOL (logS)": -7.1870624,
"LogP": 1.8567999999999993,
"Molecular Weight": 333.43200000000024,
"QED": 0.8083455752901162
} | C18H27N3O3 | ['[3*]OC', '[4*]CCC[8*]', '[1*]C(=O)C1c2cccn2CC(=O)N1[10*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C1c2cccn2CC(=O)N1[10*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]CCC[8*]', '[1*]C(=O)C1c2cccn2CC(=O)N1[10*]', ['8', '10']]] |
CC(Sc1ccccn1)C(=O)Nc1ccc(NC(N)=O)cc1 | {
"ESOL (logS)": -6.7352382,
"LogP": 2.6914999999999996,
"Molecular Weight": 316.386,
"QED": 0.7387498552652626
} | C15H16N4O2S | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
COc1cccc(C2CC(c3ccccc3)Nc3ncnn32)c1 | {
"ESOL (logS)": -5.7262778,
"LogP": 3.4330000000000007,
"Molecular Weight": 306.369,
"QED": 0.8051964637847338
} | C18H18N4O | ['[3*]OC', '[13*]C1CC(c2cccc([16*])c2)n2ncnc2N1', '[16*]c1ccccc1'] | [['[3*]OC', '[13*]C1CC(c2cccc([16*])c2)n2ncnc2N1', ['3', '16']], ['[13*]C1CC(c2cccc([16*])c2)n2ncnc2N1', '[16*]c1ccccc1', ['13', '16']]] |
COc1ccc2ccc(OC)c(/C=N/n3cnnc3)c2c1 | {
"ESOL (logS)": -5.6226196,
"LogP": 2.3307,
"Molecular Weight": 282.303,
"QED": 0.6889851691296046
} | C15H14N4O2 | ['[3*]OC', '[16*]c1ccc2ccc([16*])c(/C=N/n3cnnc3)c2c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2ccc([16*])c(/C=N/n3cnnc3)c2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2ccc([16*])c(/C=N/n3cnnc3)c2c1', ['3', '16']]] |
Cn1nc(-c2ccc(CN3CCOCC3)o2)c2ccccc21 | {
"ESOL (logS)": -5.2528846,
"LogP": 2.6655000000000006,
"Molecular Weight": 297.35799999999995,
"QED": 0.7452694972642864
} | C17H19N3O2 | ['[14*]c1nn(C)c2ccccc12', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1nn(C)c2ccccc12', '[14*]c1ccc([14*])o1', ['14', '14']]] |
O=C(Nc1cccc(F)c1)c1cncn1-c1ccccc1 | {
"ESOL (logS)": -5.596129000000001,
"LogP": 3.263700000000002,
"Molecular Weight": 281.29,
"QED": 0.8006180723337512
} | C16H12FN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[9*]n1cncc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[9*]n1cncc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
COCCN(C)C(=O)C1CCCN(C(=O)C(C)c2cccs2)C1 | {
"ESOL (logS)": -7.4973826,
"LogP": 2.1950000000000003,
"Molecular Weight": 338.473,
"QED": 0.7988516780546131
} | C17H26N2O3S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C([8*])C', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([8*])C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C(=O)C([8*])C', '[14*]c1cccs1', ['8', '14']]] |
CCC(C)NC(=O)Cc1csc(-c2cccs2)n1 | {
"ESOL (logS)": -7.045735600000001,
"LogP": 3.328800000000002,
"Molecular Weight": 280.418,
"QED": 0.9125037718044364
} | C13H16N2OS2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
Cc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 | {
"ESOL (logS)": -5.914858200000001,
"LogP": 3.436840000000002,
"Molecular Weight": 336.3950000000001,
"QED": 0.769202593372214
} | C19H20N4O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']]] |
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