smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCOc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1 | {
"ESOL (logS)": -16.3648342,
"LogP": 4.500300000000003,
"Molecular Weight": 632.8459999999999,
"QED": 0.2831979906083034
} | C37H52N4O5 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]... |
O=C(Nc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 | {
"ESOL (logS)": -6.641416,
"LogP": 1.7017,
"Molecular Weight": 412.4750000000001,
"QED": 0.6830030738874091
} | C19H20N6O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[9*]n1cnnn1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['9', '16']]] |
CN(C)C(=O)CN(C)S(=O)(=O)c1cc(F)ccc1F | {
"ESOL (logS)": -4.8386084,
"LogP": 0.6734999999999998,
"Molecular Weight": 292.30699999999996,
"QED": 0.8195039120439007
} | C11H14F2N2O3S | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(F)ccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(F)ccc1F', ['5', '12']]] |
O=C(CCc1cccc2c1B(O)OC2)Nc1cccc(Br)c1 | {
"ESOL (logS)": -6.1121022,
"LogP": 2.2381,
"Molecular Weight": 360.016,
"QED": 0.8228649653746156
} | C16H15BBrNO3 | ['[1*]C(=O)CC[8*]', '[16*]c1cccc2c1B(O)OC2', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc2c1B(O)OC2', ['8', '16']]] |
Cc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cc1F | {
"ESOL (logS)": -4.973003200000001,
"LogP": 2.8547200000000013,
"Molecular Weight": 320.4080000000001,
"QED": 0.8405550397265344
} | C18H25FN2O2 | ['[16*]c1ccc(C)c(F)c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC(C)(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1', ['6', '16']]] |
CNC(=O)[C@H]1CCCCN1C(=O)c1nc(-c2ccco2)sc1C | {
"ESOL (logS)": -5.2760592,
"LogP": 2.4522199999999996,
"Molecular Weight": 333.41300000000007,
"QED": 0.9359955589682644
} | C16H19N3O3S | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCCC[C@@H]1[13*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c(C)s1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC[C@@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(C)s1', ['6', '14']], ['[14*]c1nc([14*])c(C)s1', '[14*]c1ccco1', ['14', '14']]] |
CN(CC1CCCCO1)C(=O)c1cccnc1OCC(F)F | {
"ESOL (logS)": -7.4558164,
"LogP": 2.3666,
"Molecular Weight": 314.33200000000005,
"QED": 0.8087279293698134
} | C15H20F2N2O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[13*]C1CCCCO1', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']]] |
CC(=O)OC1COC(N2CCc3ccccc32)C(OC(C)=O)C1OC(C)=O | {
"ESOL (logS)": -5.368151600000001,
"LogP": 1.2004999999999992,
"Molecular Weight": 377.39300000000014,
"QED": 0.5710345113693228
} | C19H23NO7 | ['[1*]C(C)=O', '[3*]O[3*]', '[13*]C1OCC([15*])C([15*])C1[15*]', '[5*]N1CCc2ccccc21', '[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(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*]C1OCC([15*])C([15*])C1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*]C1OCC([15*])C([15*])C1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*]C1OCC([15*])C([15*])C1[15*]', ['3', '15']], ['[5... |
COc1ccc(S(=O)(=O)Nc2ccc(-c3cccnc3)cc2F)cc1OC | {
"ESOL (logS)": -8.626795000000001,
"LogP": 3.705700000000002,
"Molecular Weight": 388.42000000000013,
"QED": 0.6966200023011688
} | C19H17FN2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[16*]c1cccnc1', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[16*]c1ccc([16*])c(F)c1', '[16*]c1cccnc1', ['16', '16']]] |
COCCN(C)C(=O)NCCOc1ccc(F)cc1 | {
"ESOL (logS)": -7.3720338,
"LogP": 1.4923,
"Molecular Weight": 270.304,
"QED": 0.7637501953394468
} | C13H19FN2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
CCCOc1ccc(OCCN2CCCC3(C2)OCCO3)cc1 | {
"ESOL (logS)": -8.3794384,
"LogP": 2.693100000000001,
"Molecular Weight": 321.417,
"QED": 0.7720789346118159
} | C18H27NO4 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC2(C1)OCCO2'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCC2(C1)OCCO2', ['4', '5']]] |
O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(C(=S)Nc2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -13.605975400000005,
"LogP": 6.351200000000007,
"Molecular Weight": 553.9870000000002,
"QED": 0.2152016944609916
} | C26H31Cl3N4OS | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[4*]CCCCC[4*]', '[5*]NC(=S)N1CCCN([5*])CC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]NC(=S)N1CCCN([5*])CC1', ['4', '5']], ['[5*]NC(=S)N1CCCN([5*])CC1', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)c(Cl)c1', ['7', '7']]] |
CCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)COc2ccc3ccccc3c2)C1c1ccccc1 | {
"ESOL (logS)": -12.234847400000007,
"LogP": 6.1005000000000065,
"Molecular Weight": 509.60200000000026,
"QED": 0.2795320178254533
} | C32H31NO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(O)CC([13*])N([5*])C1[13*]', '[16*]c1ccccc1', '[4*]CC([4*])O', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(O)CC([13*])N([5*])C1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']], ['[4*]CC([4*])O', '[1*]C(=O)C1=C(O)CC([13*])N([5*])C1[13*]', ['4', '5']], ['[1*]C(=O)C1=C(O)CC([13*])N([5*])C1[13*]',... |
CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccncc1 | {
"ESOL (logS)": -6.103055600000001,
"LogP": 2.6624000000000008,
"Molecular Weight": 347.3780000000001,
"QED": 0.7308589542658506
} | C19H17N5O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccncc1'] | [['[1*]C(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccncc1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']]] |
COc1ccc(C#CCNS(=O)(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -5.680351400000001,
"LogP": 2.0252,
"Molecular Weight": 301.367,
"QED": 0.8791580685060301
} | C16H15NO3S | ['[3*]OC', '[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[3*]OC', '[4*]CC#Cc1ccc([16*])cc1', ['3', '16']], ['[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccccc1C(C)C)c1ccccc1 | {
"ESOL (logS)": -11.583892200000003,
"LogP": 5.541100000000005,
"Molecular Weight": 429.5160000000001,
"QED": 0.290020515684238
} | C27H27NO4 | ['[3*]OC', '[7*]=Cc1ccccc1[16*]', '[1*]C(=O)C(=[7*])c1ccccc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(C)C'] | [['[1*]C(=O)C(=[7*])c1ccccc1', '[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']], ['[3*]OC', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[7*]=Cc1ccccc1[16*]', '[1*]C(=O)C(=[7*])c1ccccc1', ['7', '7']], ['[8*]C(C... |
CCNc1ncc(C(=O)N2CCCC(CC)(CO)C2)cn1 | {
"ESOL (logS)": -5.8566275999999995,
"LogP": 1.5330999999999997,
"Molecular Weight": 292.3829999999999,
"QED": 0.8602954392700499
} | C15H24N4O2 | ['[4*]CC', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])C1', '[8*]CC', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])C1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[8*]CC', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]CO', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']]] |
CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCN(CCN(C)C)CC1 | {
"ESOL (logS)": -10.674470600000006,
"LogP": 5.040400000000005,
"Molecular Weight": 485.0030000000003,
"QED": 0.45777730851191767
} | C26H30ClFN4O2 | ['[6*]C(C)=O', '[16*]c1ccc2ncc([16*])c([16*])c2c1', '[16*]c1cc(F)c(O)c(Cl)c1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]CC[4*]', '[5*]N(C)C'] | [['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncc([16*])c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[6*]C(C)=O', '[16*]c1ccc2ncc([16*])c([16*])c2c1', ['6', '16']], ['[16*]c1ccc2ncc([16*])c([16*])c2c1', '[16*]c... |
CCC(C(=O)N1CCCCCC1)n1c(=O)[nH]c2ccccc2c1=O | {
"ESOL (logS)": -5.059685,
"LogP": 2.0435,
"Molecular Weight": 329.40000000000003,
"QED": 0.9361773409749902
} | C18H23N3O3 | ['[1*]C(=O)C([8*])CC', '[5*]N1CCCCCC1', '[9*]n1c(=O)[nH]c2ccccc2c1=O'] | [['[1*]C(=O)C([8*])CC', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C(=O)C([8*])CC', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']]] |
CCc1ccccc1-n1cnnc1SCC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1 | {
"ESOL (logS)": -7.5753788,
"LogP": 1.1036000000000006,
"Molecular Weight": 374.5340000000001,
"QED": 0.7127505527923045
} | C19H28N5OS+ | ['[8*]CC', '[16*]c1ccccc1[16*]', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])C1', '[5*][NH+](C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])C1', ['5', '15']], ['[5*][NH+](C)C', '[15*][C@H]1CC[C@H]([15*])C1', ['5', '15']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cnnc1[14*]', '[16*]c1ccccc1[16*]', ['9', '16']], ... |
CC(=O)N(C)c1cccc(NCc2sccc2Br)c1 | {
"ESOL (logS)": -7.225801600000001,
"LogP": 4.105400000000003,
"Molecular Weight": 339.258,
"QED": 0.9093553224658474
} | C14H15BrN2OS | ['[1*]C(C)=O', '[5*]N([5*])C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1sccc1Br'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1sccc1Br', ['8', '14']]] |
C.CO[C@@H]1CN2C[C@H](C)N(C(=O)N3Cc4c(NC(=O)c5ccccn5)n[nH]c4C3(C)C)C[C@@H]2C1C | {
"ESOL (logS)": -6.359441400000002,
"LogP": 2.903200000000001,
"Molecular Weight": 483.6170000000002,
"QED": 0.695341164309878
} | C25H37N7O3 | ['C', '[3*]OC', '[5*]N1C[C@@H]2C(C)[C@H]([15*])CN2C[C@@H]1C', '[1*]C([1*])=O', '[5*]N1Cc2c([14*])n[nH]c2C1(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N1C[C@@H]2C(C)[C@H]([15*])CN2C[C@@H]1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2c([14*])n[nH]c2C1(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1C[C@@H]2C(C)[C@H]([15*])CN2C[C@@H]1C', ['3', '15']], ['[5*]N[5*]', '[5*]N1Cc2c([14*])n[nH]c2C1(C)C', ['5', '14']], ... |
COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4ccc(C#N)cc4)c3oc2c1OC | {
"ESOL (logS)": -8.513131800000004,
"LogP": 4.519280000000004,
"Molecular Weight": 417.41700000000014,
"QED": 0.4410157497269242
} | C24H19NO6 | ['[3*]OC', '[16*]c1ccc2c(=O)c3c([16*])cc([16*])c([16*])c3oc2c1[16*]', '[3*]OC', '[3*]OC', '[16*]c1ccc(C#N)cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c(=O)c3c([16*])cc([16*])c([16*])c3oc2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(=O)c3c([16*])cc([16*])c([16*])c3oc2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(=O)c3c([16*])cc([16*])c([16*])c3oc2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(=O)c3c([16*])cc([16*])c([16*])c3oc2c1[16*]... |
COc1cccc(C(CNS(=O)(=O)c2ccccc2)OC)c1 | {
"ESOL (logS)": -8.1702236,
"LogP": 2.3612,
"Molecular Weight": 321.398,
"QED": 0.8500981089199487
} | C16H19NO4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', '[3*]OC'] | [['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]CC([4*])[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCCCCCN(Cc1ccc(C#Cc2ccc(C(C)(C)C)cc2)cc1)c1ccc(F)c(C(=O)O)c1 | {
"ESOL (logS)": -14.232089600000005,
"LogP": 7.8081000000000085,
"Molecular Weight": 485.6430000000002,
"QED": 0.248174367628419
} | C32H36FNO2 | ['[4*]CCCCCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', '[8*]C(C)(C)C', '[16*]c1ccc(F)c([16*])c1', '[6*]C(=O)O'] | [['[4*]CCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc(C#Cc2ccc([16*])... |
Cc1c2c(cc[n+]1CCO)c1ccc(OCCC(C)C)cc1n2CCC(C)C.[Br-] | {
"ESOL (logS)": -10.279815600000001,
"LogP": 1.8577199999999996,
"Molecular Weight": 463.46000000000015,
"QED": 0.4924137758656631
} | C24H35BrN2O2 | ['[9*]n1c2cc([16*])ccc2c2cc[n+](CCO)c(C)c21', '[3*]O[3*]', '[4*]CCC(C)C', '[8*]CCC(C)C', '[Br-]'] | [['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[3*]O[3*]', '[9*]n1c2cc([16*])ccc2c2cc[n+](CCO)c(C)c21', ['3', '16']], ['[8*]CCC(C)C', '[9*]n1c2cc([16*])ccc2c2cc[n+](CCO)c(C)c21', ['8', '9']]] |
CCOC(=O)C1CCCN(C(=O)Nc2ccc(OC(C)C)cc2)C1 | {
"ESOL (logS)": -7.3502832000000025,
"LogP": 3.280800000000002,
"Molecular Weight": 334.4160000000001,
"QED": 0.8392047980911091
} | C18H26N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16'... |
CCCNC(=O)c1onc(S(=O)(=O)C2CC2)c1N | {
"ESOL (logS)": -4.9161478,
"LogP": 0.3326999999999999,
"Molecular Weight": 273.31399999999996,
"QED": 0.798510499259111
} | C10H15N3O4S | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1onc(S(=O)(=O)C2CC2)c1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1onc(S(=O)(=O)C2CC2)c1N', ['6', '14']]] |
CC(CC(O)c1ccco1)NC(=O)c1ccc(Cl)cn1 | {
"ESOL (logS)": -6.5904756,
"LogP": 2.5700000000000003,
"Molecular Weight": 294.738,
"QED": 0.8884916043744172
} | C14H15ClN2O3 | ['[4*]C(C)CC([8*])O', '[14*]c1ccco1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1', ['6', '14']], ['[4*]C(C)CC([8*])O', '[14*]c1ccco1', ['8', '14']]] |
CN(C(=O)C(c1cccnc1)N1CCCC1)C1CCCCCC1 | {
"ESOL (logS)": -6.699669200000002,
"LogP": 3.399700000000002,
"Molecular Weight": 315.4610000000001,
"QED": 0.7990953995078977
} | C19H29N3O | ['[5*]N([5*])C', '[1*]C(=O)C([4*])[8*]', '[16*]c1cccnc1', '[5*]N1CCCC1', '[15*]C1CCCCCC1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3cc[n+](C)cc3)[C@H](C)C12 | {
"ESOL (logS)": -5.0291078,
"LogP": -0.4366999999999994,
"Molecular Weight": 348.42400000000004,
"QED": 0.5762220844730731
} | C17H20N2O4S | ['[8*]C(C)O', '[11*]SC1=C(C(=O)[O-])N2C(=O)[C@H]([15*])C2[C@H]1C', '[4*]C[8*]', '[16*]c1cc[n+](C)cc1'] | [['[4*]C[8*]', '[11*]SC1=C(C(=O)[O-])N2C(=O)[C@H]([15*])C2[C@H]1C', ['4', '11']], ['[8*]C(C)O', '[11*]SC1=C(C(=O)[O-])N2C(=O)[C@H]([15*])C2[C@H]1C', ['8', '15']], ['[4*]C[8*]', '[16*]c1cc[n+](C)cc1', ['8', '16']]] |
c1ccc2cc(Nc3nccc(Nc4ccc5c(c4)CCC5)n3)ccc2c1 | {
"ESOL (logS)": -8.120725200000003,
"LogP": 5.605700000000003,
"Molecular Weight": 352.4410000000002,
"QED": 0.5013976128061401
} | C23H20N4 | ['[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']]] |
CCCC1=C(C(=O)OCC)C(c2ccncc2)NC(=O)N1C | {
"ESOL (logS)": -6.599694400000001,
"LogP": 2.3950000000000005,
"Molecular Weight": 303.3620000000001,
"QED": 0.8478484915474798
} | C16H21N3O3 | ['[1*]C(=O)C1=C(CCC)N(C)C(=O)NC1[13*]', '[3*]O[3*]', '[4*]CC', '[16*]c1ccncc1'] | [['[1*]C(=O)C1=C(CCC)N(C)C(=O)NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(CCC)N(C)C(=O)NC1[13*]', '[16*]c1ccncc1', ['13', '16']]] |
CC(=O)Nc1cccc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)c1 | {
"ESOL (logS)": -7.274427600000002,
"LogP": 4.296400000000002,
"Molecular Weight": 338.338,
"QED": 0.745027588100343
} | C19H15FN2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CN(Cc1csc(-c2ccccc2)n1)C(=O)c1coc2c1C(=O)CCC2 | {
"ESOL (logS)": -7.384349400000003,
"LogP": 4.194300000000003,
"Molecular Weight": 366.44200000000023,
"QED": 0.6943134311145547
} | C20H18N2O3S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1coc2c1C(=O)CCC2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1coc2c1C(=O)CCC2', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
c1ccc(-c2ccn(Cc3cnn(-c4ccccc4)n3)n2)cc1 | {
"ESOL (logS)": -6.341221600000001,
"LogP": 3.179100000000001,
"Molecular Weight": 301.353,
"QED": 0.5814582839075824
} | C18H15N5 | ['[16*]c1ccccc1', '[9*]n1ccc([14*])n1', '[8*]C[8*]', '[9*]n1ncc([14*])n1', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[9*]n1ncc([14*])n1', ['8', '14']], ['[9*]n1ncc([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1ccc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cn1cc(C2CCCN2C(=O)c2cn3ccccc3n2)cn1 | {
"ESOL (logS)": -4.1095582,
"LogP": 2.0450999999999997,
"Molecular Weight": 295.346,
"QED": 0.7267918484588075
} | C16H17N5O | ['[16*]c1cnn(C)c1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cn2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cn2ccccc2n1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1cnn(C)c1', ['13', '16']]] |
O=C1C(=O)N(Cc2c(F)cccc2F)c2ccc(F)cc21 | {
"ESOL (logS)": -4.7786556000000004,
"LogP": 2.833400000000001,
"Molecular Weight": 291.22800000000007,
"QED": 0.7978698162625859
} | C15H8F3NO2 | ['[8*]CN1C(=O)C(=O)c2cc(F)ccc21', '[16*]c1c(F)cccc1F'] | [['[8*]CN1C(=O)C(=O)c2cc(F)ccc21', '[16*]c1c(F)cccc1F', ['8', '16']]] |
COc1ccc(NC(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)cc1.Cl | {
"ESOL (logS)": -8.0165836,
"LogP": 3.932300000000002,
"Molecular Weight": 375.68299999999994,
"QED": 0.831898610125126
} | C16H17Cl3N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)[C@H](N)C[8*]', '[16*]c1ccc(Cl)cc1Cl', 'Cl'] | [['[1*]C(=O)[C@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)[C@H](N)C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CC1CN(CC(O)Cn2cnc3ccccc32)CC(C)O1 | {
"ESOL (logS)": -5.147181799999999,
"LogP": 1.5063999999999993,
"Molecular Weight": 289.379,
"QED": 0.9266772165406271
} | C16H23N3O2 | ['[5*]N1CC(C)OC(C)C1', '[4*]CC(O)C[8*]', '[9*]n1cnc2ccccc21'] | [['[4*]CC(O)C[8*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[4*]CC(O)C[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CCN2CCNCC2)cc1 | {
"ESOL (logS)": -10.893270400000006,
"LogP": 5.986600000000007,
"Molecular Weight": 543.5020000000003,
"QED": 0.2586958820558219
} | C30H28Cl2N6 | ['[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]CC/N=c1\\cc2n([9*])c3ccccc3nc-2cc1[16*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCNCC1'] | [['[4*]CC/N=c1\\cc2n([9*])c3ccccc3nc-2cc1[16*]', '[5*]N1CCNCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[4*]CC/N=c1\\cc2n([9*])c3ccccc3nc-2cc1[16*]', ['5', '16']], ['[4*]CC/N=c1\\cc2n([9*])c3ccccc3nc-2cc1[16*]', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CC(C)(C)CC(=O)NCc1noc(-c2ccc(F)cc2)n1 | {
"ESOL (logS)": -6.1209242,
"LogP": 2.9281000000000006,
"Molecular Weight": 291.32599999999996,
"QED": 0.9400649051039818
} | C15H18FN3O2 | ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CN(Cc1ccc(F)cc1Cl)Cc1cnc2cnccn12 | {
"ESOL (logS)": -6.4123812000000004,
"LogP": 3.1538000000000013,
"Molecular Weight": 304.756,
"QED": 0.7422149926202465
} | C15H14ClFN4 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)cc1Cl', '[4*]C[8*]', '[14*]c1cnc2cnccn12'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc2cnccn12', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1Cl', ['8', '16']]] |
Cc1cc2c(CC(=O)O)c(C(=O)O)[nH]c2cc1Cl | {
"ESOL (logS)": -4.9362042,
"LogP": 2.45502,
"Molecular Weight": 267.668,
"QED": 0.7966097792356179
} | C12H10ClNO4 | ['[14*]c1[nH]c2cc(Cl)c(C)cc2c1[16*]', '[8*]CC(=O)O', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1[nH]c2cc(Cl)c(C)cc2c1[16*]', ['6', '14']], ['[8*]CC(=O)O', '[14*]c1[nH]c2cc(Cl)c(C)cc2c1[16*]', ['8', '16']]] |
O=S(=O)(Oc1ccc(-n2cnnn2)cc1)c1ccc(Br)cc1Cl | {
"ESOL (logS)": -6.7079842,
"LogP": 2.845900000000001,
"Molecular Weight": 415.65600000000006,
"QED": 0.6090221313530941
} | C13H8BrClN4O3S | ['[3*]OS(=O)(=O)c1ccc(Br)cc1Cl', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[3*]OS(=O)(=O)c1ccc(Br)cc1Cl', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NC3CCS(=O)(=O)C3)CC2)cc1 | {
"ESOL (logS)": -6.598074400000003,
"LogP": 0.6900200000000021,
"Molecular Weight": 497.6390000000003,
"QED": 0.63901533276555
} | C22H31N3O6S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6'... |
CCn1ncc2c1CCC(Nc1nc3c(-c4cccc(Cl)c4)cccn3n1)C2 | {
"ESOL (logS)": -7.442307800000003,
"LogP": 4.235500000000003,
"Molecular Weight": 392.8940000000001,
"QED": 0.5640702630871696
} | C21H21ClN6 | ['[8*]CC', '[9*]n1ncc2c1CCC([15*])C2', '[5*]N[5*]', '[14*]c1nc2c([16*])cccn2n1', '[16*]c1cccc(Cl)c1'] | [['[5*]N[5*]', '[14*]c1nc2c([16*])cccn2n1', ['5', '14']], ['[5*]N[5*]', '[9*]n1ncc2c1CCC([15*])C2', ['5', '15']], ['[8*]CC', '[9*]n1ncc2c1CCC([15*])C2', ['8', '9']], ['[14*]c1nc2c([16*])cccn2n1', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
Cc1ccc2c(O)cc(-c3ccccc3F)nc2n1 | {
"ESOL (logS)": -4.065886400000001,
"LogP": 3.4499200000000014,
"Molecular Weight": 254.264,
"QED": 0.7230609894507251
} | C15H11FN2O | ['[14*]c1cc(O)c2ccc(C)nc2n1', '[16*]c1ccccc1F'] | [['[14*]c1cc(O)c2ccc(C)nc2n1', '[16*]c1ccccc1F', ['14', '16']]] |
CCc1nc2c(N)cccc2n1CC(=O)NCC1CCCO1 | {
"ESOL (logS)": -5.8826866,
"LogP": 1.4760999999999995,
"Molecular Weight": 302.3780000000001,
"QED": 0.8195874215283379
} | C16H22N4O2 | ['[8*]CC', '[9*]n1c([14*])nc2c(N)cccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '9']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]CC', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '14']]] |
COCCNS(=O)(=O)c1cc(OC)c(C)cc1C | {
"ESOL (logS)": -6.423940999999999,
"LogP": 1.2367399999999993,
"Molecular Weight": 273.354,
"QED": 0.7919548254217519
} | C12H19NO4S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])c(C)cc1C', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c(C)cc1C', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])c(C)cc1C', ['5', '12']]] |
CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccc(CN6CCOCC6)cc5)c4)n[nH]c2-3)CC1 | {
"ESOL (logS)": -11.059859000000003,
"LogP": 4.7195000000000045,
"Molecular Weight": 579.7700000000002,
"QED": 0.28187804370855285
} | C34H37N5O2S | ['[5*]N1CCN(C)CC1', '[4*]C[8*]', '[14*]c1n[nH]c2c1Cc1cc([16*])ccc1-2', '[4*]CC#Cc1cc([16*])cs1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC#Cc1cc([16*])cs1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]c2c1Cc1cc([16*])ccc1-2', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]... |
Cc1cccc(N)c1C(=O)N1CCc2sccc2C1 | {
"ESOL (logS)": -3.7921612000000016,
"LogP": 2.837220000000001,
"Molecular Weight": 272.37300000000005,
"QED": 0.8113983898205204
} | C15H16N2OS | ['[16*]c1c(C)cccc1N', '[1*]C([6*])=O', '[5*]N1CCc2sccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2sccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)cccc1N', ['6', '16']]] |
Cc1ccc(S(=O)(=O)NN=C(S)Nc2cccc(C)c2C)cc1 | {
"ESOL (logS)": -6.5887100000000025,
"LogP": 3.2030600000000016,
"Molecular Weight": 349.48100000000017,
"QED": 0.343510994137585
} | C16H19N3O2S2 | ['[5*]NC(S)=NNS(=O)(=O)c1ccc(C)cc1', '[16*]c1cccc(C)c1C'] | [['[5*]NC(S)=NNS(=O)(=O)c1ccc(C)cc1', '[16*]c1cccc(C)c1C', ['5', '16']]] |
N#Cc1cn(Cc2ccccc2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc12 | {
"ESOL (logS)": -7.9910482000000025,
"LogP": 3.6734800000000023,
"Molecular Weight": 408.5090000000001,
"QED": 0.5042189760734735
} | C25H24N6 | ['[9*]n1cc(C#N)c2ncnc([14*])c21', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1cc(C#N)c2ncnc([14*])c21', ['5', '14']], ['[8*]C[8*]', '[9*]n1cc(C#N)c2ncnc([14*])c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc2sc3ccc(C#CC4(O)CCCCC4)cc3c(=O)c2cc1C | {
"ESOL (logS)": -5.022754000000003,
"LogP": 5.078240000000004,
"Molecular Weight": 362.4940000000001,
"QED": 0.44728150311213727
} | C23H22O2S | ['Cc1cc2sc3ccc(C#CC4(O)CCCCC4)cc3c(=O)c2cc1C'] | [] |
CCOc1ccc(CNC(=O)CCn2cccc2)cc1 | {
"ESOL (logS)": -8.0783366,
"LogP": 2.593300000000001,
"Molecular Weight": 272.34799999999996,
"QED": 0.8415936202314492
} | C16H20N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cccc1'] | [['[1*]C(=O)CC[8*]', '[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(=O)CC[8*]', '[9*]n1cccc1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COCCC(=O)Nc1cnn(-c2cccc(C(F)(F)F)c2)c1 | {
"ESOL (logS)": -6.957972800000001,
"LogP": 2.866100000000001,
"Molecular Weight": 313.279,
"QED": 0.9232422301779797
} | C14H14F3N3O2 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1ccc(-c2nnc(CCC(=O)N3CCNC(=O)C3)o2)cc1 | {
"ESOL (logS)": -4.9426316,
"LogP": 0.9360199999999999,
"Molecular Weight": 314.3450000000001,
"QED": 0.9069513034409966
} | C16H18N4O3 | ['[16*]c1ccc(C)cc1', '[14*]c1nnc([14*])o1', '[1*]C(=O)CC[8*]', '[5*]N1CCNC(=O)C1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1cc(C(=O)NC(c2ccc3c(c2)OCCO3)C(C)C)c(C)o1 | {
"ESOL (logS)": -6.902941400000002,
"LogP": 3.7947400000000027,
"Molecular Weight": 329.3960000000001,
"QED": 0.9267711920472821
} | C19H23NO4 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C(C)C', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[4*]C([8*])C(C)C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
COc1ccc(N2CCN(C(=O)CNC(=O)c3ccc(Br)o3)CC2)cc1 | {
"ESOL (logS)": -7.103588800000001,
"LogP": 2.1292999999999997,
"Molecular Weight": 422.2790000000001,
"QED": 0.7994744528594753
} | C18H20BrN3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Br)o1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)o1', ['6', '14']]] |
C=CCn1c(N)cc(=O)nc1SCC(=O)N(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -9.176555800000001,
"LogP": 3.4685000000000024,
"Molecular Weight": 392.48400000000004,
"QED": 0.3782490911165954
} | C21H20N4O2S | ['[8*]CC=C', '[9*]n1c(N)cc(=O)nc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]CC=C', '[9*]n1c(N)cc(=O)nc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c(N)cc(=O)nc1[14*]', ['11', '14']]] |
CS(=O)(=O)N1CCCC1c1cccc(Oc2cccnc2)n1 | {
"ESOL (logS)": -5.9403952,
"LogP": 2.3654,
"Molecular Weight": 319.386,
"QED": 0.864823495650512
} | C15H17N3O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCCC1[13*]', '[14*]c1cccc([14*])n1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N1CCCC1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCCC1[13*]', '[14*]c1cccc([14*])n1', ['13', '14']]] |
O=C(COc1ccccc1)N1CCN(CCO)CC1 | {
"ESOL (logS)": -4.976012,
"LogP": 0.20190000000000002,
"Molecular Weight": 264.32499999999993,
"QED": 0.8253623242656098
} | C14H20N2O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
O=CN1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1 | {
"ESOL (logS)": -5.7015232000000005,
"LogP": 0.36469999999999964,
"Molecular Weight": 407.38100000000014,
"QED": 0.7155375132067281
} | C17H19F2N7O3 | ['[5*]N1CCNN(C=O)CC1', '[16*]c1cc(F)c([16*])c(F)c1', '[10*]N1C[C@H]([13*])OC1=O', '[8*]C[8*]', '[9*]n1ccnn1'] | [['[5*]N1CCNN(C=O)CC1', '[16*]c1cc(F)c([16*])c(F)c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1ccnn1', ['8', '9']], ['[8*]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']]] |
COc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12.Cl | {
"ESOL (logS)": -10.896943200000004,
"LogP": 3.719600000000004,
"Molecular Weight": 525.0960000000003,
"QED": 0.44640891846949793
} | C23H29ClN4O4S2 | ['[3*]OC', '[14*]c1nc2c([16*])cccc2s1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N(C)C', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2c([16*])cccc2s1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1nc2c([16*])cccc2s1', ['5', '14']], [... |
O=C(NCc1nncn1CCc1ccccc1)c1cccc(-n2cnnc2)c1 | {
"ESOL (logS)": -8.087049,
"LogP": 2.0314999999999994,
"Molecular Weight": 373.4200000000001,
"QED": 0.5352666761883121
} | C20H19N7O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[8*]CC[8*]', '[16*]c1ccccc1', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cnnc1', '[16*]c1cccc([16*])c1... |
N#Cc1c(N2CCN(Cc3ccccc3C(F)(F)F)C(=O)C2)cn[nH]c1=O | {
"ESOL (logS)": -4.954204600000001,
"LogP": 1.50918,
"Molecular Weight": 377.32600000000014,
"QED": 0.875313596593379
} | C17H14F3N5O2 | ['[16*]c1cn[nH]c(=O)c1C#N', '[5*]N1CCN([10*])C(=O)C1', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[5*]N1CCN([10*])C(=O)C1', '[16*]c1cn[nH]c(=O)c1C#N', ['5', '16']], ['[8*]C[8*]', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCCOC(=O)C(C)Sc1nc(N)cc(N)n1 | {
"ESOL (logS)": -5.2123762,
"LogP": 1.0748000000000002,
"Molecular Weight": 256.33099999999996,
"QED": 0.4610577716041513
} | C10H16N4O2S | ['[4*]CCC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nc(N)cc(N)n1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(N)cc(N)n1', ['11', '14']]] |
CCCN(CC(F)(F)F)C(=O)Nc1ccnn1C(C)C | {
"ESOL (logS)": -7.148517000000002,
"LogP": 3.2702000000000018,
"Molecular Weight": 292.30500000000006,
"QED": 0.9051613212578095
} | C12H19F3N4O | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
Nc1ccccc1C(=O)NCc1c(Cl)cccc1Cl | {
"ESOL (logS)": -5.8345758000000005,
"LogP": 3.505600000000002,
"Molecular Weight": 295.169,
"QED": 0.8513817849369703
} | C14H12Cl2N2O | ['[16*]c1ccccc1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1N', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(Br)cc1 | {
"ESOL (logS)": -10.091754400000003,
"LogP": 4.165500000000002,
"Molecular Weight": 437.33700000000005,
"QED": 0.5456552695381077
} | C23H21BrN2O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([4*])[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc... |
CN(C(=O)CNc1ccc(F)c(C(N)=O)c1)c1ccccc1 | {
"ESOL (logS)": -6.337875199999999,
"LogP": 1.9994999999999996,
"Molecular Weight": 301.32099999999997,
"QED": 0.8866305342087349
} | C16H16FN3O2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[6*]C(N)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
CCCCN(Cc1cn2c(N3CCN(C)CC3)cccc2n1)[C@H]1CCCc2cccnc21 | {
"ESOL (logS)": -9.927523200000003,
"LogP": 4.160800000000004,
"Molecular Weight": 432.61600000000016,
"QED": 0.5606329721195632
} | C26H36N6 | ['[4*]CCCC', '[5*]N([5*])[C@H]1CCCc2cccnc21', '[4*]C[8*]', '[14*]c1cn2c([14*])cccc2n1', '[5*]N1CCN(C)CC1'] | [['[4*]CCCC', '[5*]N([5*])[C@H]1CCCc2cccnc21', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', ['4', '5']], ['[5*]N1CCN(C)CC1', '[14*]c1cn2c([14*])cccc2n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cn2c([14*])cccc2n1', ['8', '14']]] |
Cc1ccc(F)c(-n2c(=O)[nH]c3ccsc3c2=O)c1 | {
"ESOL (logS)": -3.341463,
"LogP": 2.18802,
"Molecular Weight": 276.29200000000003,
"QED": 0.7403956996295726
} | C13H9FN2O2S | ['[16*]c1cc(C)ccc1F', '[9*]n1c(=O)[nH]c2ccsc2c1=O'] | [['[9*]n1c(=O)[nH]c2ccsc2c1=O', '[16*]c1cc(C)ccc1F', ['9', '16']]] |
Cc1cccc(OC(=O)c2ccccc2OCC(N)=O)c1C | {
"ESOL (logS)": -6.5694674000000015,
"LogP": 2.3867400000000005,
"Molecular Weight": 299.3260000000001,
"QED": 0.678886840887082
} | C17H17NO4 | ['[16*]c1cccc(C)c1C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COc1ccc2[nH]cc(C(=O)Cc3ccccc3)c2c1 | {
"ESOL (logS)": -6.516131400000001,
"LogP": 3.6019000000000023,
"Molecular Weight": 265.31199999999995,
"QED": 0.7322245660663576
} | C17H15NO2 | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[6*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(-c2cc(NC(=O)CC3CCCC3)[nH]n2)s1 | {
"ESOL (logS)": -6.7625194,
"LogP": 3.9654200000000017,
"Molecular Weight": 289.40399999999994,
"QED": 0.8945407781578698
} | C15H19N3OS | ['[14*]c1ccc(C)s1', '[14*]c1cc([14*])[nH]n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[14*]c1ccc(C)s1', '[14*]c1cc([14*])[nH]n1', ['14', '14']]] |
C1=C(n2cc(C3=NCCO3)nn2)CCCC1 | {
"ESOL (logS)": -3.2691859999999995,
"LogP": 1.4698,
"Molecular Weight": 218.25999999999996,
"QED": 0.7549197401863529
} | C11H14N4O | ['C1=C(n2cc(C3=NCCO3)nn2)CCCC1'] | [] |
Cc1sc(-c2nnc(C(C)C)o2)cc1NC(=O)c1cnccn1 | {
"ESOL (logS)": -6.375685600000001,
"LogP": 3.272220000000001,
"Molecular Weight": 329.38500000000005,
"QED": 0.7892281113856924
} | C15H15N5O2S | ['[14*]c1cc([16*])c(C)s1', '[14*]c1nnc([14*])o1', '[8*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c(C)s1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[8*]C(C)C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1cc([16*])c(C)s1', '[14*]c1nnc([14*])o1', ['14', '14']]] |
COCCC(=O)NC(C)c1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -6.0044395999999995,
"LogP": 0.5477000000000004,
"Molecular Weight": 286.353,
"QED": 0.7973445093840337
} | C12H18N2O4S | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
COCc1cccc(NC(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)c1 | {
"ESOL (logS)": -6.784439000000001,
"LogP": 2.34954,
"Molecular Weight": 348.42400000000004,
"QED": 0.8662601735983416
} | C17H20N2O4S | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)c(C)c(S(N)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)c(C)c(S(N)(=O)=O)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cn1cnnc1Sc1ccc(NC(=O)c2ccco2)cc1Cl | {
"ESOL (logS)": -6.596635600000001,
"LogP": 3.4650000000000016,
"Molecular Weight": 334.788,
"QED": 0.7905500371514195
} | C14H11ClN4O2S | ['[14*]c1nncn1C', '[11*]S[11*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])c(Cl)c1', ['11', '16']]] |
Cc1cc(=O)n(CC(=O)Nc2ccccc2F)cc1N | {
"ESOL (logS)": -4.3262882,
"LogP": 1.5167199999999998,
"Molecular Weight": 275.2830000000001,
"QED": 0.8911299726013809
} | C14H14FN3O2 | ['[9*]n1cc(N)c(C)cc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(N)c(C)cc1=O', ['8', '9']]] |
Cn1ccc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccccc5)c4=O)cc3F)ccnc21 | {
"ESOL (logS)": -9.583498800000005,
"LogP": 5.456100000000004,
"Molecular Weight": 505.5090000000002,
"QED": 0.33622639668976645
} | C29H20FN5O3 | ['[16*]c1ccnc2c1ccn2C', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(=O)c([16*])cc2cccnc21', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccnc2c1ccn2C', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(=O)c([16*])cc2cccnc21', ['6', '16']], ['[9*]n1c(=O)c([16*])cc2cccnc21', '[16*]c1ccccc1'... |
COc1ccccc1/C=C/C(=O)NCCC1=CCCCC1 | {
"ESOL (logS)": -8.191912400000001,
"LogP": 3.7151000000000023,
"Molecular Weight": 285.38700000000006,
"QED": 0.6388465052291658
} | C18H23NO2 | ['[3*]OC', '[7*]=Cc1ccccc1[16*]', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1ccccc1[16*]', '[1*]C(=O)C=[7*]', ['7', '7']]] |
O=C(NCCN1CCCC1)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1 | {
"ESOL (logS)": -7.4355478,
"LogP": 1.7027999999999994,
"Molecular Weight": 410.4490000000001,
"QED": 0.6477124512430452
} | C22H23FN4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCC1', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Fc1ccc(C(F)(F)F)cc1-c1csc(Nc2ccncc2)n1 | {
"ESOL (logS)": -7.050923400000001,
"LogP": 5.106600000000002,
"Molecular Weight": 339.31700000000006,
"QED": 0.6742125372294496
} | C15H9F4N3S | ['[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(F)c([16*])c1', ['14', '16']]] |
c1ccc(CN2CC3CCC(C2)N3Cc2ccccc2)cc1 | {
"ESOL (logS)": -6.708343200000002,
"LogP": 3.5354000000000028,
"Molecular Weight": 292.426,
"QED": 0.8502951548273101
} | C20H24N2 | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CC2CCC(C1)N2[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CC2CCC(C1)N2[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC2CCC(C1)N2[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(NCC(=O)NC(C)C)n2c(nc3ccccc32)c1C#N | {
"ESOL (logS)": -5.971163800000001,
"LogP": 2.6041000000000007,
"Molecular Weight": 321.38400000000007,
"QED": 0.7736310878222821
} | C18H19N5O | ['[14*]c1cc(C)c(C#N)c2nc3ccccc3n12', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c(C#N)c2nc3ccccc3n12', ['5', '14']]] |
COc1ccc(F)c(NC(=O)c2cccc(-n3cccn3)n2)c1 | {
"ESOL (logS)": -6.0206838000000005,
"LogP": 2.6673,
"Molecular Weight": 312.30400000000003,
"QED": 0.8039215983971932
} | C16H13FN4O2 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[9*]n1cccn1', '[14*]c1cccc([14*])n1', ['9', '14']]] |
CCOCC(=O)Nc1cccc(C(=O)Nc2cccc(C)c2)c1 | {
"ESOL (logS)": -7.916749400000001,
"LogP": 3.2223200000000016,
"Molecular Weight": 312.3690000000001,
"QED": 0.8603261367776119
} | C18H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', ... |
O=C(CC1CCCC1)N(CC1CCCO1)c1ccncc1 | {
"ESOL (logS)": -7.1295812000000005,
"LogP": 3.1739000000000015,
"Molecular Weight": 288.39099999999996,
"QED": 0.8354523550969392
} | C17H24N2O2 | ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccncc1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CCCC[n+]1ccc2c([nH]c3ccccc32)c1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1.[Br-] | {
"ESOL (logS)": -10.898544600000001,
"LogP": 2.3346,
"Molecular Weight": 525.4430000000002,
"QED": 0.20716111939566062
} | C27H29BrN2O4 | ['[14*]c1c2[nH]c3ccccc3c2cc[n+]1CCCC', '[6*]C(=O)C=[7*]', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[Br-]'] | [['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[14*]c1c2[nH]c3ccccc3c2cc[n+]1CCCC', ['6', '14']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1cc([16*])c([16*])c([16*])c... |
O=C(c1ccco1)N1CCOc2ccc(CN3CCOCC3)cc2C1 | {
"ESOL (logS)": -5.205207000000001,
"LogP": 2.1466000000000003,
"Molecular Weight": 342.39500000000015,
"QED": 0.8554277679560299
} | C19H22N2O4 | ['[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CCOc2ccc([16*])cc2C1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOc2ccc([16*])cc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCOc2ccc([16*])cc2C1', ['8', '16']]] |
O=C(Nc1ccc2ncccc2c1)c1ccccc1O | {
"ESOL (logS)": -4.639961800000001,
"LogP": 3.1927000000000016,
"Molecular Weight": 264.284,
"QED": 0.7468046291398981
} | C16H12N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2ncccc2c1', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
O=C(c1cc2ccccc2c(=O)s1)N1CCCC1 | {
"ESOL (logS)": -3.5632710000000003,
"LogP": 2.4975000000000005,
"Molecular Weight": 259.33,
"QED": 0.7887599468389126
} | C14H13NO2S | ['[1*]C([6*])=O', '[14*]c1cc2ccccc2c(=O)s1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2c(=O)s1', ['6', '14']]] |
COc1c2c(cc3oc(=O)ccc13)OC(C)(C)C1OC21 | {
"ESOL (logS)": -3.4703614000000007,
"LogP": 2.4125000000000005,
"Molecular Weight": 274.272,
"QED": 0.5900361519533504
} | C15H14O5 | ['[3*]OC', '[16*]c1c2c(cc3oc(=O)ccc13)OC(C)(C)C1OC21'] | [['[3*]OC', '[16*]c1c2c(cc3oc(=O)ccc13)OC(C)(C)C1OC21', ['3', '16']]] |
O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(-n2cnnn2)cc1 | {
"ESOL (logS)": -5.7839512,
"LogP": 2.0413999999999994,
"Molecular Weight": 348.366,
"QED": 0.7787145527358181
} | C18H16N6O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1cc(C)c(C#N)c(NCc2ccc(Cn3ccnc3)cc2)n1 | {
"ESOL (logS)": -7.270877800000001,
"LogP": 3.4270200000000015,
"Molecular Weight": 317.396,
"QED": 0.7826930519444586
} | C19H19N5 | ['[14*]c1nc(C)cc(C)c1C#N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cc(C)c1C#N', ['5', '14']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
NC1=NS(=O)(=O)N(Cc2ccc(Cl)cc2)c2nc(C3CCCCC3)[nH]c21 | {
"ESOL (logS)": -6.047273000000002,
"LogP": 3.081100000000002,
"Molecular Weight": 393.90000000000026,
"QED": 0.835324389870333
} | C17H20ClN5O2S | ['[5*]N1c2nc([14*])[nH]c2C(N)=NS1(=O)=O', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[5*]N1c2nc([14*])[nH]c2C(N)=NS1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[5*]N1c2nc([14*])[nH]c2C(N)=NS1(=O)=O', '[15*]C1CCCCC1', ['14', '15']]] |
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