smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Clc1ccc(-c2cc3ccccc3[nH]2)cc1Cl | {
"ESOL (logS)": -5.378532800000001,
"LogP": 5.141700000000002,
"Molecular Weight": 262.139,
"QED": 0.6243943557967961
} | C14H9Cl2N | ['[16*]c1ccc(Cl)c(Cl)c1', '[14*]c1cc2ccccc2[nH]1'] | [['[14*]c1cc2ccccc2[nH]1', '[16*]c1ccc(Cl)c(Cl)c1', ['14', '16']]] |
CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O | {
"ESOL (logS)": -7.4041006000000005,
"LogP": 0.8810000000000007,
"Molecular Weight": 401.4630000000001,
"QED": 0.345827578729337
} | C21H27N3O5 | ['[4*][C@H](C(N)=O)C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](C[8*])[C@H](O)C(=O)NO', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)[C@H](C[8*])[C@H](O)C(=O)NO', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C(N)=O)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H](C[8*])[C@H](O)C(=O)NO', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
N#CCCCN1CCCC(CN2CCOCC2)C1 | {
"ESOL (logS)": -5.6751781999999995,
"LogP": 1.3343800000000001,
"Molecular Weight": 251.37399999999994,
"QED": 0.6912298310812374
} | C14H25N3O | ['[4*]CCCC#N', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]CCCC#N', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
COc1cc(C2c3c(n[nH]c3C)C(=O)N2C)ccc1O | {
"ESOL (logS)": -3.631022,
"LogP": 1.6073199999999999,
"Molecular Weight": 273.29200000000003,
"QED": 0.8709303024485597
} | C14H15N3O3 | ['[3*]OC', '[16*]c1cc(C2c3c(n[nH]c3C)C(=O)N2C)ccc1O'] | [['[3*]OC', '[16*]c1cc(C2c3c(n[nH]c3C)C(=O)N2C)ccc1O', ['3', '16']]] |
COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1 | {
"ESOL (logS)": -10.724306800000003,
"LogP": 5.228100000000004,
"Molecular Weight": 516.5490000000002,
"QED": 0.30685274096321113
} | C24H23F3N6O2S | ['[3*]OC', '[14*]c1ccc2nc([14*])sc2n1', '[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', '[8*]C([8*])(F)F', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[15*][C@H]1CC[C@H](O)CC1'] | [['[3*]OC', '[14*]c1ccc2nc([14*])sc2n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc2nc([14*])sc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H](O)CC1', ['5', '15']], ['[8*]C([8*])(F)F', '[14*]c1cc([14... |
CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCCC(C)C2)cc1 | {
"ESOL (logS)": -6.090663200000002,
"LogP": 2.3446000000000007,
"Molecular Weight": 324.4460000000001,
"QED": 0.8540182268518808
} | C16H24N2O3S | ['[12*]S(=O)(=O)CC', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCC(C)C1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCCCc1nc(-c2nc3ccc(C(=O)OC)cc3[nH]2)c[nH]1 | {
"ESOL (logS)": -6.935531200000001,
"LogP": 3.082200000000001,
"Molecular Weight": 298.34599999999995,
"QED": 0.7089429127238117
} | C16H18N4O2 | ['[8*]CCCC', '[14*]c1c[nH]c([14*])n1', '[14*]c1nc2ccc([16*])cc2[nH]1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2[nH]1', ['6', '16']], ['[8*]CCCC', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[14*]c1c[nH]c([14*])n1', '[14*]c1nc2ccc([16*])cc2[nH]1', ['14', '14']]] |
C#CCCCC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O | {
"ESOL (logS)": -12.787676600000005,
"LogP": 2.9293000000000013,
"Molecular Weight": 541.6480000000005,
"QED": 0.20396048023515978
} | C32H35N3O5 | ['[1*]C(=O)CCCC#C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1C=O'] | [['[1*]C(=O)CCCC#C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1C=O', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1... |
COc1ccc2c3c1O[C@H]1[C@H](O)C(CO)(CO)[C@H](C)C4[C@@H](C2)N(C)CC[C@@]341 | {
"ESOL (logS)": -4.141643000000001,
"LogP": 0.5519999999999998,
"Molecular Weight": 375.4650000000002,
"QED": 0.7159491769538727
} | C21H29NO5 | ['[3*]OC', '[15*]C1([15*])[C@H](C)C2[C@H]3Cc4ccc([16*])c5c4[C@@]2(CCN3C)[C@@H](O5)[C@@H]1O', '[8*]CO', '[8*]CO'] | [['[3*]OC', '[15*]C1([15*])[C@H](C)C2[C@H]3Cc4ccc([16*])c5c4[C@@]2(CCN3C)[C@@H](O5)[C@@H]1O', ['3', '16']], ['[8*]CO', '[15*]C1([15*])[C@H](C)C2[C@H]3Cc4ccc([16*])c5c4[C@@]2(CCN3C)[C@@H](O5)[C@@H]1O', ['8', '15']], ['[8*]CO', '[15*]C1([15*])[C@H](C)C2[C@H]3Cc4ccc([16*])c5c4[C@@]2(CCN3C)[C@@H](O5)[C@@H]1O', ['8', '15']]... |
CSc1cccc(N(C)C(=N)Nc2cc(SCF)ccc2Cl)c1 | {
"ESOL (logS)": -9.008855700000002,
"LogP": 5.564070000000004,
"Molecular Weight": 369.9180000000001,
"QED": 0.4106234955209689
} | C16H17ClFN3S2 | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]NC(=N)N([5*])C', '[16*]c1ccc(Cl)c([16*])c1', '[11*]SCF'] | [['[5*]NC(=N)N([5*])C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]NC(=N)N([5*])C', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']], ['[11*]SCF', '[16*]c1ccc(Cl)c([16*])c1', ['11', '16']]] |
CCC(COC)NC(=O)Nc1cc(C)cc2cccnc12 | {
"ESOL (logS)": -6.9381742000000015,
"LogP": 3.0897200000000016,
"Molecular Weight": 287.36300000000006,
"QED": 0.8879185074314385
} | C16H21N3O2 | ['[4*]CC([4*])CC', '[3*]OC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])CC', ['3', '4']], ['[4*]CC([4*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']]] |
Cc1ccsc1-c1nnc(N=C(N)N)s1 | {
"ESOL (logS)": -3.2741893999999996,
"LogP": 1.47992,
"Molecular Weight": 239.329,
"QED": 0.6131956918792807
} | C8H9N5S2 | ['[14*]c1sccc1C', '[14*]c1nnc(N=C(N)N)s1'] | [['[14*]c1sccc1C', '[14*]c1nnc(N=C(N)N)s1', ['14', '14']]] |
c1ccc2c(-c3nc(-c4ccncc4)no3)n[nH]c2c1 | {
"ESOL (logS)": -4.2413989999999995,
"LogP": 2.674899999999999,
"Molecular Weight": 263.26,
"QED": 0.6009930819217015
} | C14H9N5O | ['[14*]c1n[nH]c2ccccc12', '[14*]c1noc([14*])n1', '[16*]c1ccncc1'] | [['[14*]c1n[nH]c2ccccc12', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
Cn1c(SCCC(=O)OC(C)(C)C)nnc1C1CC1 | {
"ESOL (logS)": -6.486393400000001,
"LogP": 2.516400000000001,
"Molecular Weight": 283.39700000000005,
"QED": 0.6136663429988146
} | C13H21N3O2S | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]C(C)(C)C', '[15*]C1CC1'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C1CC1', ['14', '15']]] |
O=C(NCc1cccc(OCC(F)F)n1)C(=O)Nc1ccsc1 | {
"ESOL (logS)": -7.220698799999999,
"LogP": 2.0418999999999996,
"Molecular Weight": 341.33899999999994,
"QED": 0.7881974706272661
} | C14H13F2N3O3S | ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccc([14*])n1', '[3*]O[3*]', '[4*]CC(F)F', '[5*]N[5*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccsc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccc([14*])n1', ['8', ... |
CC1(C)C(=O)NCCN1C(=O)CSc1ccc(Cl)cc1 | {
"ESOL (logS)": -5.1020294,
"LogP": 2.1691000000000003,
"Molecular Weight": 312.822,
"QED": 0.8702957303434434
} | C14H17ClN2O2S | ['[5*]N1CCNC(=O)C1(C)C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCNC(=O)C1(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
O=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1 | {
"ESOL (logS)": -5.6899414,
"LogP": 2.807500000000001,
"Molecular Weight": 353.422,
"QED": 0.9219324012434735
} | C20H23N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CC1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC1CC1 | {
"ESOL (logS)": -5.450005600000001,
"LogP": 0.5043999999999997,
"Molecular Weight": 331.3280000000001,
"QED": 0.7661921172886343
} | C16H17N3O5 | ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])C1=O', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]C[8*]', '[10*]N1C(=O)NC([13*])C1=O', ['8', '10']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCOC(=O)[C@H]1OC(=O)c2cc(O)c(O)c(O)c2[C@@H]1[C@H](CC(=O)O)C(=O)O | {
"ESOL (logS)": -5.8423146,
"LogP": 0.16459999999999975,
"Molecular Weight": 384.2930000000001,
"QED": 0.3318684482681633
} | C16H16O11 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[13*][C@H]1OC(=O)c2cc(O)c(O)c(O)c2[C@@H]1[C@H](CC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[13*][C@H]1OC(=O)c2cc(O)c(O)c(O)c2[C@@H]1[C@H](CC(=O)O)C(=O)O', ['6', '13']]] |
CCN1CCN(Cc2c(O)ccc3oc(C)c(C(=O)Nc4ccc(OC)cc4)c23)CC1 | {
"ESOL (logS)": -8.800269200000002,
"LogP": 3.845220000000002,
"Molecular Weight": 423.5130000000002,
"QED": 0.6272068578130092
} | C24H29N3O4 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1c(O)ccc2oc(C)c([16*])c12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(O)ccc2oc(C)c([16*])c12', ['6', '16']], ['[4*]C[8*]'... |
Fc1ccc(-c2nn3c(NC4CCCC4)ccnc3c2-c2ccnc(NC3CCCC3)c2)cc1 | {
"ESOL (logS)": -10.555759800000004,
"LogP": 6.306400000000005,
"Molecular Weight": 456.56900000000024,
"QED": 0.356036851724416
} | C27H29FN6 | ['[16*]c1ccc(F)cc1', '[14*]c1nn2c([14*])ccnc2c1[16*]', '[5*]N[5*]', '[15*]C1CCCC1', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[5*]N[5*]', '[14*]c1nn2c([14*])ccnc2c1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[14*]c1cc([... |
CCc1ncc(C(=O)NCCn2c(C)cc(C)nc2=O)cn1 | {
"ESOL (logS)": -5.3511702,
"LogP": 0.6425399999999999,
"Molecular Weight": 301.35,
"QED": 0.8751429831167045
} | C15H19N5O2 | ['[8*]CC', '[14*]c1ncc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1c(C)cc(C)nc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c(C)cc(C)nc1=O', ['8', '9']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '14']]] |
Cc1ccc(C(=O)N2CCCC2CC(=O)c2ccco2)cc1Cl | {
"ESOL (logS)": -7.254136400000001,
"LogP": 4.1190200000000035,
"Molecular Weight": 331.799,
"QED": 0.7917845912528315
} | C18H18ClNO3 | ['[16*]c1ccc(C)c(Cl)c1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[6*]C(=O)C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C(=O)C[8*]', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(Cl)c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
COc1cc(C/N=C(\S)NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1OCCN | {
"ESOL (logS)": -11.413719800000003,
"LogP": 5.203300000000004,
"Molecular Weight": 457.6840000000003,
"QED": 0.28936377886945186
} | C26H39N3O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N/C(S)=N/C[8*]', '[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(C)(C)C', '[8*]C(C)(C)C', '[3*]O[3*]', '[4*]CCN'] | [['[3*]O[3*]', '[4*]CCN', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N/C(S)=N/C[8*]', ['4', '5']], ['[5*]N/C(S)=N/C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8'... |
O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1I | {
"ESOL (logS)": -9.398444000000001,
"LogP": 4.7935000000000025,
"Molecular Weight": 532.345,
"QED": 0.3292422292785642
} | C24H17IN6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nnc2c([14*])nc([14*])nc21', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1I'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nnc2c([14*])nc([14*])nc21', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1I', ['6', '16']], ['[8*]C[8*]', '[9*]n1nnc2c([14*])nc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nnc2c([14*])nc([14*])nc21', '[16*]c1ccccc1', ['... |
O=C(OC1CCCC1)c1ccc(-c2cccs2)[nH]c1=O | {
"ESOL (logS)": -5.541771200000001,
"LogP": 3.2028000000000016,
"Molecular Weight": 289.35600000000005,
"QED": 0.8826654213472694
} | C15H15NO3S | ['[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCCC1', '[14*]c1ccc([16*])c(=O)[nH]1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', ['6', '16']], ['[14*]c1ccc([16*])c(=O)[nH]1', '[14*]c1cccs1', ['14', '14']]] |
O=C(Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12)c1cccc(F)c1 | {
"ESOL (logS)": -8.434292600000003,
"LogP": 4.925700000000004,
"Molecular Weight": 461.46800000000025,
"QED": 0.46835697836213497
} | C26H21F2N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
N=C(Cc1cccs1)NOC(=O)Nc1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -6.458803700000001,
"LogP": 4.327970000000001,
"Molecular Weight": 344.22300000000007,
"QED": 0.44078323998041224
} | C13H11Cl2N3O2S | ['[3*]ONC(=N)C[8*]', '[14*]c1cccs1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C([1*])=O', '[3*]ONC(=N)C[8*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[3*]ONC(=N)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(C)n1ncc2cc(NC(=O)c3cc(Cl)ccn3)cnc21 | {
"ESOL (logS)": -5.7088638000000005,
"LogP": 3.312900000000001,
"Molecular Weight": 315.764,
"QED": 0.8044323891404417
} | C15H14ClN5O | ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ncc2cc([16*])cnc21', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1', ['6', '14']], ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', ['8', '9']]] |
O=C(CCNC(=O)c1ccccc1Cl)NCC1CCCO1 | {
"ESOL (logS)": -6.9825552,
"LogP": 1.7551,
"Molecular Weight": 310.7810000000001,
"QED": 0.8410278295022702
} | C15H19ClN2O3 | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC(C)c1ccc2c(Nc3cc(C(=O)NCc4ccccc4)ccc3Sc3ccc(N)cc3)ncnc2n1 | {
"ESOL (logS)": -12.457880400000004,
"LogP": 6.555200000000005,
"Molecular Weight": 520.6620000000001,
"QED": 0.1990938392288099
} | C30H28N6OS | ['[8*]C(C)C', '[14*]c1ccc2c([14*])ncnc2n1', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[11*]S[11*]', '[16*]c1ccc(N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2c([14*])ncnc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(C)C', '[14*]c1ccc2c([14*])ncnc2n1', ['8', '14']... |
Cc1ccc(C(=O)N2CCCC(c3nncn3C)C2)cc1 | {
"ESOL (logS)": -4.169342200000001,
"LogP": 2.14332,
"Molecular Weight": 284.36300000000006,
"QED": 0.8487235382757508
} | C16H20N4O | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1nncn1C'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[14*]c1nncn1C', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CC(C)OCCC(=O)N(Cc1ccc(C#N)cc1)C(C)C | {
"ESOL (logS)": -8.5695636,
"LogP": 3.110380000000002,
"Molecular Weight": 288.391,
"QED": 0.7743405049988935
} | C17H24N2O2 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[4*]C(C)C'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CC(C)Oc1ccc(C2NCCNC2=O)cc1Cl | {
"ESOL (logS)": -4.585463799999999,
"LogP": 1.8876999999999997,
"Molecular Weight": 268.74399999999997,
"QED": 0.8802143754195495
} | C13H17ClN2O2 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[13*]C1NCCNC1=O'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[13*]C1NCCNC1=O', '[16*]c1ccc([16*])c(Cl)c1', ['13', '16']]] |
CC(C)n1cnc2c(NC(=N)N)nc(N3CCC[C@@H]3CO)nc21 | {
"ESOL (logS)": -4.4723991,
"LogP": 0.6736699999999995,
"Molecular Weight": 318.38500000000005,
"QED": 0.48148759112815437
} | C14H22N8O | ['[8*]C(C)C', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]NC(=N)N', '[5*]N1CCC[C@@H]1[13*]', '[8*]CO'] | [['[5*]NC(=N)N', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N1CCC[C@@H]1[13*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[8*]C(C)C', '[9*]n1cnc2c([14*])nc([14*])nc21', ['8', '9']], ['[8*]CO', '[5*]N1CCC[C@@H]1[13*]', ['8', '13']]] |
CCn1cccc(O)c1=O | {
"ESOL (logS)": -1.5402487999999996,
"LogP": 0.5737999999999999,
"Molecular Weight": 139.15399999999997,
"QED": 0.617776348260169
} | C7H9NO2 | ['[8*]CC', '[9*]n1cccc(O)c1=O'] | [['[8*]CC', '[9*]n1cccc(O)c1=O', ['8', '9']]] |
CCS(=O)(=O)N1CCCCC1c1nccc(C)n1 | {
"ESOL (logS)": -4.512977599999999,
"LogP": 1.66172,
"Molecular Weight": 269.36999999999995,
"QED": 0.8369117852089509
} | C12H19N3O2S | ['[12*]S(=O)(=O)CC', '[5*]N1CCCCC1[13*]', '[14*]c1nccc(C)n1'] | [['[5*]N1CCCCC1[13*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N1CCCCC1[13*]', '[14*]c1nccc(C)n1', ['13', '14']]] |
CC(=O)O[C@@H]1[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O | {
"ESOL (logS)": -7.873175400000003,
"LogP": -0.3935999999999984,
"Molecular Weight": 540.5070000000003,
"QED": 0.33467233991317047
} | C21H24N4O11S | ['[1*]C(C)=O', '[3*]O[3*]', '[13*][C@H]1OC[C@@H]([15*])[C@@H]([15*])[C@@H]1[15*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1OC[C@@H]([15*])[C@@H]([15*])[C@@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@H]1OC[... |
CCOC(=O)c1nccn1-c1ccc(OCC2CCCO2)cc1 | {
"ESOL (logS)": -7.487697400000001,
"LogP": 2.6068000000000007,
"Molecular Weight": 316.3570000000001,
"QED": 0.7666329862340223
} | C17H20N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ccnc1[14*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1ccnc1[14*]', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc([16*])cc1', ['9',... |
CC(C)N(C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)C(C)C | {
"ESOL (logS)": -10.821861000000006,
"LogP": 5.195600000000005,
"Molecular Weight": 471.71500000000026,
"QED": 0.6033329754532543
} | C26H41N5OS | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nsc2ccccc12', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nsc2ccccc12', ['5', '14']], ['[5*]N[5*]', '[15*][C@H... |
COc1cccc(C(=O)c2cnc3ccccc3c2)c1OC | {
"ESOL (logS)": -6.5488864000000016,
"LogP": 3.4830000000000023,
"Molecular Weight": 293.32200000000006,
"QED": 0.6909299998513405
} | C18H15NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[6*]C([6*])=O', '[16*]c1cnc2ccccc2c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cnc2ccccc2c1', ['6', '16']]] |
CC[n+]1cn(C[C@@H](O)COc2ccc(F)cc2)c2ccccc21 | {
"ESOL (logS)": -7.5637326,
"LogP": 2.5277000000000003,
"Molecular Weight": 315.368,
"QED": 0.709984940562439
} | C18H20FN2O2+ | ['[9*]n1c[n+](CC)c2ccccc21', '[4*]C[C@H](O)C[8*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]C[C@H](O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]C[C@H](O)C[8*]', '[9*]n1c[n+](CC)c2ccccc21', ['8', '9']]] |
COc1cc2ncnc(Nc3ccccc3C)c2cc1OC | {
"ESOL (logS)": -6.565503000000002,
"LogP": 3.6990200000000026,
"Molecular Weight": 295.3420000000001,
"QED": 0.7950475618939019
} | C17H17N3O2 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccccc1C', '[3*]OC'] | [['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
Cc1cc(C)c(C#N)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1 | {
"ESOL (logS)": -3.8668596000000015,
"LogP": 2.627220000000001,
"Molecular Weight": 316.4050000000001,
"QED": 0.7963530184057064
} | C17H24N4O2 | ['[14*]c1nc(C)cc(C)c1C#N', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)cc(C)c1C#N', ['5', '14']]] |
CSc1ccc(NC(=O)C(C)NC(C)c2ccncc2)cc1 | {
"ESOL (logS)": -8.032959400000001,
"LogP": 3.481300000000002,
"Molecular Weight": 315.442,
"QED": 0.80140743062004
} | C17H21N3OS | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccncc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
O=C(CNC(=O)NS(=O)(=O)c1ccc(F)cc1)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O | {
"ESOL (logS)": -9.404402200000003,
"LogP": -1.144899999999997,
"Molecular Weight": 484.46600000000024,
"QED": 0.22962818472545946
} | C18H21FN6O7S | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[14*]c1c[nH]cn1'] | [['[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']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5... |
COc1ccc(CC(=O)Nc2ccc(Oc3cnccn3)cc2)cc1 | {
"ESOL (logS)": -8.142231599999999,
"LogP": 3.458700000000001,
"Molecular Weight": 335.363,
"QED": 0.746640904648656
} | C19H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1cnccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cnccn1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(NC(=O)NC2CCC(N3CCN(c4ccccc4OC(C)C)CC3)CC2)c(OC)c1 | {
"ESOL (logS)": -11.301159400000005,
"LogP": 4.745900000000004,
"Molecular Weight": 496.6520000000003,
"QED": 0.5496577221675196
} | C28H40N4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C(C)C', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16... |
CCCC(C)C(=O)NCCC(=O)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -8.246003,
"LogP": 2.2776999999999994,
"Molecular Weight": 331.46000000000004,
"QED": 0.8338382110032596
} | C19H29N3O2 | ['[1*]C(=O)C(C)CCC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
CCC(C)(C)C(=O)N1CCN(Cc2ccccc2)CC1 | {
"ESOL (logS)": -6.112539600000002,
"LogP": 2.7670000000000012,
"Molecular Weight": 274.4080000000001,
"QED": 0.8426529954999391
} | C17H26N2O | ['[1*]C(=O)C(C)(C)CC', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)(C)CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC)c1nc(N)cc(-c2cncc(C)c2)n1 | {
"ESOL (logS)": -5.433028800000001,
"LogP": 2.2754200000000004,
"Molecular Weight": 257.341,
"QED": 0.9096630509062578
} | C14H19N5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1cc(N)nc([14*])n1', '[16*]c1cncc(C)c1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1cc(N)nc([14*])n1', ['5', '14']], ['[14*]c1cc(N)nc([14*])n1', '[16*]c1cncc(C)c1', ['14', '16']]] |
FC(F)c1nnc2ccc(Nc3cccc(N4CCCCC4)c3)nn12 | {
"ESOL (logS)": -6.8644418000000025,
"LogP": 3.7958000000000025,
"Molecular Weight": 344.3690000000002,
"QED": 0.780132444483107
} | C17H18F2N6 | ['[8*]C(F)F', '[14*]c1ccc2nnc([14*])n2n1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N1CCCCC1'] | [['[5*]N[5*]', '[14*]c1ccc2nnc([14*])n2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)F', '[14*]c1ccc2nnc([14*])n2n1', ['8', '14']]] |
COc1cccc2c1CC1CCCN(C/C=C/I)C1C2 | {
"ESOL (logS)": -6.712845600000002,
"LogP": 3.823100000000003,
"Molecular Weight": 383.273,
"QED": 0.7362597981907821
} | C17H22INO | ['[3*]OC', '[5*]N1CCCC2Cc3c([16*])cccc3CC21', '[4*]C/C=C/I'] | [['[3*]OC', '[5*]N1CCCC2Cc3c([16*])cccc3CC21', ['3', '16']], ['[4*]C/C=C/I', '[5*]N1CCCC2Cc3c([16*])cccc3CC21', ['4', '5']]] |
COc1cccc(CC(NC(C)=O)C(=O)NCC(F)(F)F)c1 | {
"ESOL (logS)": -6.818595999999999,
"LogP": 1.4208999999999998,
"Molecular Weight": 318.29499999999996,
"QED": 0.8334990251174079
} | C14H17F3N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(Nc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1)C1CCCO1 | {
"ESOL (logS)": -5.9710622,
"LogP": 2.3322000000000003,
"Molecular Weight": 338.35100000000006,
"QED": 0.8827806641673147
} | C13H17F3N2O3S | ['[4*]C([8*])C', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)c([16*])c1', '[8*]C(F)(F)F', '[13*]C1CCCO1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)c([16*])c1', ['5', '16']], ['[4*]C([8*])C', '[13*]C1CCCO1', ['8', '13']], ['[8*]C(F)(F)F', '[16*]c1ccc(S(N)(=O)=O)c([16*])c1', ['8', '16']]] |
COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1 | {
"ESOL (logS)": -10.069640200000004,
"LogP": 3.0341000000000014,
"Molecular Weight": 482.60600000000034,
"QED": 0.4802139486032978
} | C25H30N4O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]C([8*])C([4*])C', '[14*]c1cccs1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', ... |
CC(C)(CO)NC(=O)c1ccc2c(c1)NC(=O)CS2 | {
"ESOL (logS)": -4.1120088,
"LogP": 1.2315,
"Molecular Weight": 280.349,
"QED": 0.7779514521641636
} | C13H16N2O3S | ['[4*]C(C)(C)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CS2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CS2', ['6', '16']]] |
CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cccc2ccccc12 | {
"ESOL (logS)": -6.327811000000003,
"LogP": 5.757900000000006,
"Molecular Weight": 384.57000000000005,
"QED": 0.5838129460826861
} | C21H24N2OS2 | ['CSC(=S)N1CC2(CCCCC2)CO/C1=N\\c1cccc2ccccc12'] | [] |
COCCOCC/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(/C=N/CCOCCOCCOC)C(=O)C(O)=C4C(C)C)c(O)c12 | {
"ESOL (logS)": -22.285138800000006,
"LogP": 6.493140000000008,
"Molecular Weight": 764.9130000000001,
"QED": 0.048042503775578706
} | C42H56N2O11 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC/N=C/c1c(O)c(O)c([16*])c2cc(C)c([16*])c(O)c12', '[8*]C(C)C', '[4*]CC/N=C/C1C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC/N=C/c1c(O)c(O)c([16*])c2cc(C)c([16*])c(O)c12', ['3', '4']], ['[3*]O[3*]', '[4*]CC/N=C/C1C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3',... |
CC1c2ccsc2CCN1C(=S)NC(=O)c1ccc(C(C)(C)C)cc1 | {
"ESOL (logS)": -5.574013800000004,
"LogP": 4.679600000000004,
"Molecular Weight": 372.55900000000014,
"QED": 0.7378554391830491
} | C20H24N2OS2 | ['[5*]NC(=S)N1CCc2sccc2C1C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]NC(=S)N1CCc2sccc2C1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)N(C(=O)C1CC(=O)Nc2cc(F)ccc21)c1ccccc1 | {
"ESOL (logS)": -6.212153200000001,
"LogP": 3.693100000000002,
"Molecular Weight": 326.37100000000004,
"QED": 0.9349316945345678
} | C19H19FN2O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C1CC(=O)Nc2cc(F)ccc21', '[16*]c1ccccc1'] | [['[1*]C(=O)C1CC(=O)Nc2cc(F)ccc21', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C2CCCCC2)cs1 | {
"ESOL (logS)": -13.898627200000004,
"LogP": 4.772800000000004,
"Molecular Weight": 586.7360000000001,
"QED": 0.23668842274705792
} | C28H34N4O6S2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@H]([8*])C[8*]', '[16*]c1ccc([16*])cc1', '[5*]NS(=O)(=O)O', '[14*]c1csc([14*])n1', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=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*]', ['4', '5']], ['[4*][C@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NS(=O)(=O)O', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*][C@H]... |
Cc1cccc(C)c1-c1noc(C)c1C(=O)NCc1c(F)cccc1Cl | {
"ESOL (logS)": -7.990824200000002,
"LogP": 4.989360000000003,
"Molecular Weight": 372.827,
"QED": 0.7015327293713122
} | C20H18ClFN2O2 | ['[16*]c1c(C)cccc1C', '[14*]c1noc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1c(C)cccc1C', ['14', '16']]] |
CCc1nnc(CNc2cccc(S(=O)(=O)NC3CC3)c2C)o1 | {
"ESOL (logS)": -7.833514000000001,
"LogP": 1.9932199999999998,
"Molecular Weight": 336.41700000000014,
"QED": 0.8024214974534635
} | C15H20N4O3S | ['[8*]CC', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1C', '[5*]N[5*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1C', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1C', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']]] |
CCN1CCc2cc3ccccc3n2CC1 | {
"ESOL (logS)": -3.3638934000000003,
"LogP": 2.5193000000000003,
"Molecular Weight": 214.31199999999998,
"QED": 0.7078883621429228
} | C14H18N2 | ['[4*]CC', '[5*]N1CCc2cc3ccccc3n2CC1'] | [['[4*]CC', '[5*]N1CCc2cc3ccccc3n2CC1', ['4', '5']]] |
COc1ccccc1NC(=O)Nc1c(C)cc(C)cc1C | {
"ESOL (logS)": -6.245635600000002,
"LogP": 4.264460000000002,
"Molecular Weight": 284.35900000000004,
"QED": 0.8841956473659665
} | C17H20N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[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*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']]] |
O=C(CCNC(=O)c1ccc(Br)cc1)NCCCN1CCCC1=O | {
"ESOL (logS)": -8.956518,
"LogP": 1.6977,
"Molecular Weight": 396.28500000000025,
"QED": 0.6569855907322136
} | C17H22BrN3O3 | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1CCCC1=O'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[4*]CCC[8*]', '[10*]N1CCCC1=O', ['8', '10']]] |
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(C)=O)C(=C)[C@@H]3C[C@H]12 | {
"ESOL (logS)": -3.869011800000001,
"LogP": 2.7822000000000013,
"Molecular Weight": 290.359,
"QED": 0.42316424711465533
} | C17H22O4 | ['[15*][C@@H]1CC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]2C1=C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]2C1=C', ['3', '15']]] |
CCOC(=O)C1CCc2nc(SSc3nc4c(s3)CC(C(=O)OCC)CC4)sc2C1 | {
"ESOL (logS)": -10.348128000000004,
"LogP": 4.735000000000005,
"Molecular Weight": 484.69000000000034,
"QED": 0.41207040975797826
} | C20H24N2O4S4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc2c(s1)CC([15*])CC2', '[11*]SS[11*]', '[14*]c1nc2c(s1)CC([15*])CC2', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc2c(s1)CC([15*])CC2', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1nc2c(s1)CC([15*])CC2', ['6', '15']], ['[11*]SS[11*]', '[14*]c1nc2c(s... |
COc1ccccc1Cc1nc(Cc2noc(C)n2)no1 | {
"ESOL (logS)": -6.0822728,
"LogP": 1.95122,
"Molecular Weight": 286.291,
"QED": 0.7079441555826039
} | C14H14N4O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[14*]c1noc(C)n1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCc1ccc(NC(=O)COC(=O)CN2C(=O)COc3ccccc32)cc1 | {
"ESOL (logS)": -7.5264808,
"LogP": 2.1563,
"Molecular Weight": 368.389,
"QED": 0.790048795436314
} | C20H20N2O5 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)CN1C(=O)COc2ccccc21'] | [['[1*]C(=O)CN1C(=O)COc2ccccc21', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
NC(=O)c1ccc(S(=O)(=O)NC(c2ccccc2)C2CC2)cc1 | {
"ESOL (logS)": -7.3940488,
"LogP": 2.2150999999999996,
"Molecular Weight": 330.4090000000001,
"QED": 0.8507924312068413
} | C17H18N2O3S | ['[6*]C(N)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)n1c(SCc2nnc3n(C)c(=O)c4sccc4n23)nc2ccccc2c1=O | {
"ESOL (logS)": -6.8911896000000015,
"LogP": 3.2258000000000013,
"Molecular Weight": 438.5380000000001,
"QED": 0.31627905503560133
} | C20H18N6O2S2 | ['[8*]C(C)C', '[9*]n1c([14*])nc2ccccc2c1=O', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nnc2n(C)c(=O)c3sccc3n12'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1nnc2n(C)c(=O)c3sccc3n12', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
O=C(COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(F)cc1 | {
"ESOL (logS)": -9.712998600000002,
"LogP": 4.025900000000003,
"Molecular Weight": 422.3680000000001,
"QED": 0.26604517469712025
} | C22H15FN2O6 | ['[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c... |
CCCCOC[C@]1(O)C[C@H]2CN(c3ccc(OCC(F)(F)F)cc3)C(=O)N2C1 | {
"ESOL (logS)": -9.934534600000001,
"LogP": 3.1898000000000017,
"Molecular Weight": 402.41300000000007,
"QED": 0.6787646530521355
} | C19H25F3N2O4 | ['[4*]CCCC', '[3*]O[3*]', '[4*]C[8*]', '[10*]N1C[C@@H]2C[C@]([15*])(O)CN2C1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[10*]N1C[C@@H]2C[C@]([15*])(O)CN2C1=O', ['8', '15']], ['[10*]N1C[C@@H]2C[C@]([15*])(O)CN2C1=O', '[16*]c1ccc([16*])cc1', ['10', '1... |
COc1ccc2c(CS(=O)(=O)C3CCCCC3)cc(=O)oc2c1OC | {
"ESOL (logS)": -7.342248000000001,
"LogP": 3.0577000000000014,
"Molecular Weight": 366.43500000000006,
"QED": 0.7565062826277437
} | C18H22O6S | ['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1[16*]', '[8*]CS(=O)(=O)C1CCCCC1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1[16*]', ['3', '16']], ['[8*]CS(=O)(=O)C1CCCCC1', '[16*]c1ccc2c([16*])cc(=O)oc2c1[16*]', ['8', '16']]] |
O=C(Nc1ccc2c(c1)CCN2C(=O)c1cccnc1)C1CC=CC1 | {
"ESOL (logS)": -5.872220200000003,
"LogP": 3.1892000000000023,
"Molecular Weight": 333.3910000000001,
"QED": 0.8776035244643147
} | C20H19N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[16*]c1cccnc1', '[15*]C1CC=CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
CC[C@]1(C(=O)NCC[C@@H](C)O)CCCN1C(=O)OC(C)(C)C | {
"ESOL (logS)": -6.3869572,
"LogP": 2.0531999999999995,
"Molecular Weight": 314.42600000000004,
"QED": 0.8138552973696098
} | C16H30N2O4 | ['[8*]CC', '[5*]N1CCCC1([13*])[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[C@@H](C)O', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1([13*])[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC[C@@H](C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1([13*])[13*]', ['6', '13']], ['[8*]CC', '[5*]N1CCCC1(... |
CCS(=O)(=O)N1CCC(c2nccc(C)n2)CC1 | {
"ESOL (logS)": -4.2939896,
"LogP": 1.3141200000000002,
"Molecular Weight": 269.37,
"QED": 0.8298008085801045
} | C12H19N3O2S | ['[12*]S(=O)(=O)CC', '[5*]N1CCC([15*])CC1', '[14*]c1nccc(C)n1'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[14*]c1nccc(C)n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COc1cccc(OC)c1CC1SC(=O)NC1=O | {
"ESOL (logS)": -5.0679742,
"LogP": 1.5978999999999999,
"Molecular Weight": 267.306,
"QED": 0.8972677195322477
} | C12H13NO4S | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[8*]C[8*]', '[13*]C1SC(=O)NC1=O'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[8*]C[8*]', '[13*]C1SC(=O)NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1[16*]', ['8', '16']]] |
Cc1cc2c(cc1O)C(c1ccc(F)nc1)NCC2 | {
"ESOL (logS)": -3.4074218,
"LogP": 2.4698200000000003,
"Molecular Weight": 258.296,
"QED": 0.7723297426196117
} | C15H15FN2O | ['Cc1cc2c(cc1O)C(c1ccc(F)nc1)NCC2'] | [] |
CCc1cnc2c(c1NC(C)COC)c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -5.315551200000001,
"LogP": 0.6414,
"Molecular Weight": 306.36600000000004,
"QED": 0.8769410740420501
} | C15H22N4O3 | ['[8*]CC', '[16*]c1cnc2c(c1[16*])c(=O)n(C)c(=O)n2C', '[5*]N[5*]', '[4*]CC([4*])C', '[3*]OC'] | [['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnc2c(c1[16*])c(=O)n(C)c(=O)n2C', ['5', '16']], ['[8*]CC', '[16*]c1cnc2c(c1[16*])c(=O)n(C)c(=O)n2C', ['8', '16']]] |
C=CCN(Cc1cccc(C#N)c1)C(=O)NCc1ncn(C)n1 | {
"ESOL (logS)": -6.806523599999999,
"LogP": 1.5845799999999997,
"Molecular Weight": 310.361,
"QED": 0.8207406061136941
} | C16H18N6O | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(C#N)c1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']... |
COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1cccc(Br)c1)CC(=O)N3 | {
"ESOL (logS)": -10.329169000000004,
"LogP": 6.264000000000006,
"Molecular Weight": 522.3950000000002,
"QED": 0.313512283949747
} | C27H24BrNO5 | ['[3*]OC', '[16*]c1cc2c3c(c4cc([16*])c([16*])cc4c2cc1[16*])C(c1cccc(Br)c1)CC(=O)N3', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c3c(c4cc([16*])c([16*])cc4c2cc1[16*])C(c1cccc(Br)c1)CC(=O)N3', ['3', '16']], ['[3*]OC', '[16*]c1cc2c3c(c4cc([16*])c([16*])cc4c2cc1[16*])C(c1cccc(Br)c1)CC(=O)N3', ['3', '16']], ['[3*]OC', '[16*]c1cc2c3c(c4cc([16*])c([16*])cc4c2cc1[16*])C(c1cccc(Br)c1)CC(=O)N3', ['3', '16']], ['[3*]OC', '[16*]c1cc2... |
FC(F)(F)c1ccc(NCc2nnc(C3CCC3)o2)c(Cl)c1 | {
"ESOL (logS)": -7.4381770000000005,
"LogP": 4.621400000000002,
"Molecular Weight": 331.725,
"QED": 0.8876769449355963
} | C14H13ClF3N3O | ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[15*]C1CCC1', ['14', '15']]] |
COc1ccc(/C=C/C(=O)c2ccc(N)cc2)c(OC)c1 | {
"ESOL (logS)": -6.971350400000001,
"LogP": 3.182100000000001,
"Molecular Weight": 283.327,
"QED": 0.5198550009949812
} | C17H17NO3 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', '[6*]C(=O)C=[7*]', '[16*]c1ccc(N)cc1', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc(N)cc1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1[16*]', '[6*]C(=O)C=[7*]', ['7', '7']]] |
CCC1COCCN1Cc1cccc(-c2ccco2)c1 | {
"ESOL (logS)": -6.525594000000002,
"LogP": 3.557400000000003,
"Molecular Weight": 271.36,
"QED": 0.8500012626710911
} | C17H21NO2 | ['[8*]CC', '[5*]N1CCOCC1[13*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[8*]CC', '[5*]N1CCOCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1ccco1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC1CCC2(CC1)OCC(CNC(=O)C1CCCc3[nH]ncc31)O2 | {
"ESOL (logS)": -5.1598664,
"LogP": 2.2676,
"Molecular Weight": 333.432,
"QED": 0.8895333123636143
} | C18H27N3O3 | ['[13*]C1COC2(CCC(C)CC2)O1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C1CCCc2[nH]ncc21'] | [['[1*]C(=O)C1CCCc2[nH]ncc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1COC2(CCC(C)CC2)O1', ['8', '13']]] |
Cc1ccc(C(=O)N(C)C)cc1OCC(=O)NC1CC1 | {
"ESOL (logS)": -5.8424418000000005,
"LogP": 1.3542199999999995,
"Molecular Weight": 276.33600000000007,
"QED": 0.8829720859085711
} | C15H20N2O3 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
CCCCOC(=O)Nc1ccccc1C(=O)OC | {
"ESOL (logS)": -6.545682400000001,
"LogP": 2.8218000000000014,
"Molecular Weight": 251.28199999999998,
"QED": 0.6452145025428137
} | C13H17NO4 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=S(=O)(c1ccccc1)N(c1cc(F)c(O)c(F)c1)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -7.832088800000002,
"LogP": 3.2546000000000017,
"Molecular Weight": 425.4340000000001,
"QED": 0.6775897391416403
} | C18H13F2NO5S2 | ['[12*]S(=O)(=O)c1ccccc1', '[5*]N([5*])[5*]', '[16*]c1cc(F)c(O)c(F)c1', '[12*]S(=O)(=O)c1ccccc1'] | [['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cc(F)c(O)c(F)c1', ['5', '16']]] |
COC(=O)c1ccccc1NC(=O)CSc1ccc(N)nc1 | {
"ESOL (logS)": -6.3538499999999996,
"LogP": 2.1811999999999996,
"Molecular Weight": 317.37,
"QED": 0.6482037686791438
} | C15H15N3O3S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(N)nc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccc(N)nc1', ['11', '16']]] |
O=C(O)C(=O)/C=C/c1ccccc1Cl | {
"ESOL (logS)": -4.432166199999999,
"LogP": 2.0069,
"Molecular Weight": 210.61599999999999,
"QED": 0.6134151062800216
} | C10H7ClO3 | ['[7*]=CC(=O)C(=O)O', '[7*]=Cc1ccccc1Cl'] | [['[7*]=CC(=O)C(=O)O', '[7*]=Cc1ccccc1Cl', ['7', '7']]] |
CCn1c(C)cc(C(=O)NCc2ccc(OC(C)C)nc2)c1C | {
"ESOL (logS)": -7.944920600000001,
"LogP": 3.237040000000002,
"Molecular Weight": 315.41700000000003,
"QED": 0.8901060730277153
} | C18H25N3O2 | ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1... |
CCNC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ccnc(N(CC)CC)n3)C2)cc1 | {
"ESOL (logS)": -10.618273000000002,
"LogP": 3.220100000000002,
"Molecular Weight": 411.5500000000002,
"QED": 0.6832166562025049
} | C23H33N5O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', '[14*]c1ccnc([14*])n1', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CC[C@@H]([15*])C1', '[14*]c1ccnc(... |
N#CC1(C(=O)NCc2ccc(CN3CCOCC3)cc2)CCCCC1 | {
"ESOL (logS)": -6.970741400000001,
"LogP": 2.6090800000000005,
"Molecular Weight": 341.45500000000015,
"QED": 0.8939639951488134
} | C20H27N3O2 | ['[15*]C1(C#N)CCCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1(C#N)CCCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
NCC1NC(=O)C[C@@H](C(N)=O)NC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC1=O | {
"ESOL (logS)": -9.058662199999988,
"LogP": -5.389900000000014,
"Molecular Weight": 1041.0159999999996,
"QED": 0.05762253668421687
} | C47H48N18O11 | ['[8*]CN', '[13*]C1NC(=O)C[C@@H]([13*])NC(=O)C([13*])NC(=O)CNC(=O)C([13*])NC(=O)C([13*])NC(=O)CNC1=O', '[6*]C(N)=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=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*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[13*]C1NC(=O)C[C@@H]([13*])NC(=O)C([13*])NC(=O)CNC(... |
Cc1ccc(S(=O)(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)c1 | {
"ESOL (logS)": -7.572683600000003,
"LogP": 3.2194400000000014,
"Molecular Weight": 376.5220000000002,
"QED": 0.7749635882589972
} | C20H28N2O3S | ['[8*]CC(=O)NNS(=O)(=O)c1ccc(C)cc1C', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[8*]CC(=O)NNS(=O)(=O)c1ccc(C)cc1C', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
Cn1cccc1C(=O)Nc1ccc(C(=O)NC2CC2)cc1 | {
"ESOL (logS)": -5.5935002,
"LogP": 2.1696,
"Molecular Weight": 283.331,
"QED": 0.9029532337321273
} | C16H17N3O2 | ['[14*]c1cccn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1[nH]c2ccccc2c1C(=O)NCC1(c2ccccc2)CCC1 | {
"ESOL (logS)": -7.302856600000002,
"LogP": 4.328020000000003,
"Molecular Weight": 318.4200000000001,
"QED": 0.7387519304045054
} | C21H22N2O | ['[16*]c1c(C)[nH]c2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)[nH]c2ccccc12', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[15*]C1([15*])CCC1', '[16*]c1ccccc1', ['15', '16']]] |
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