smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCC(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O | {
"ESOL (logS)": -5.492127800000001,
"LogP": 2.592100000000001,
"Molecular Weight": 343.40400000000005,
"QED": 0.7925203824838168
} | C18H17NO4S | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O', ['6', '16']]] |
COc1ccc(/C=C/[C@H]2CC=CC(=O)O2)cc1 | {
"ESOL (logS)": -4.9150936000000005,
"LogP": 2.5801000000000007,
"Molecular Weight": 230.26299999999998,
"QED": 0.7485544649914141
} | C14H14O3 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[7*]=C[C@H]1CC=CC(=O)O1'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C[C@H]1CC=CC(=O)O1', ['7', '7']]] |
CC1(C)CC(NC(=O)C(=O)Nc2ccccc2)CC(C)(C)N1 | {
"ESOL (logS)": -4.0969321999999995,
"LogP": 2.0504999999999995,
"Molecular Weight": 303.40600000000006,
"QED": 0.7323986686478386
} | C17H25N3O2 | ['[15*]C1CC(C)(C)NC(C)(C)C1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC(C)(C)NC(C)(C)C1', ['5', '15']]] |
Cc1cc(C)c(NC(=O)CCn2c(=O)n(C)c3ccccc32)c(C)c1 | {
"ESOL (logS)": -6.637280400000002,
"LogP": 3.2940600000000018,
"Molecular Weight": 337.42300000000006,
"QED": 0.7940675417699262
} | C20H23N3O2 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1c(=O)n(C)c2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)n(C)c2ccccc21', ['8', '9']]] |
COc1ccc(/C(=N/O)Nc2cccc(C(F)(F)F)c2)cc1 | {
"ESOL (logS)": -6.149702000000001,
"LogP": 3.9619000000000018,
"Molecular Weight": 310.275,
"QED": 0.3903428809371503
} | C15H13F3N2O2 | ['[3*]OC', '[5*]N/C(=N\\O)c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[3*]OC', '[5*]N/C(=N\\O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N/C(=N\\O)c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Fc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -8.624678200000005,
"LogP": 4.732900000000004,
"Molecular Weight": 360.4760000000001,
"QED": 0.6487888475239971
} | C24H25FN2 | ['[16*]c1ccccc1F', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCc1ccccc1)NC1CCCCC1 | {
"ESOL (logS)": -5.0780823999999996,
"LogP": 2.818500000000001,
"Molecular Weight": 232.32699999999994,
"QED": 0.826324820354419
} | C14H20N2O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(CCc2ccc(C)o2)cc(OC)c1OC | {
"ESOL (logS)": -7.870641000000001,
"LogP": 3.399020000000002,
"Molecular Weight": 276.332,
"QED": 0.810502687605319
} | C16H20O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]CC[8*]', '[14*]c1ccc(C)o1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[8*]CC[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']]] |
CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO | {
"ESOL (logS)": -11.716060600000004,
"LogP": 4.243100000000004,
"Molecular Weight": 516.5980000000003,
"QED": 0.30622425739497794
} | C29H32N4O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C[C@@H]([15*])[C@H]([15*])[C@@H]([13*])O1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', '[16*]c1cn(C(C)=O)c2ccccc12', '[8*]CCCO'] | [['[1*]C(=O)C1=C[C@@H]([15*])[C@H]([15*])[C@@H]([13*])O1', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=C[C@@H]([15*])[C@H]([15*])[C@@H]([13*])O1', ['3', '13']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[8*]CCCO', '[1*]C(... |
COc1c2c(c(C)c3c(C)coc13)[C@@H](C)[C@@H](O)C=C2 | {
"ESOL (logS)": -4.153712600000001,
"LogP": 3.5494400000000024,
"Molecular Weight": 258.317,
"QED": 0.8502086332915489
} | C16H18O3 | ['[3*]OC', '[16*]c1c2c(c(C)c3c(C)coc13)[C@@H](C)[C@@H](O)C=C2'] | [['[3*]OC', '[16*]c1c2c(c(C)c3c(C)coc13)[C@@H](C)[C@@H](O)C=C2', ['3', '16']]] |
CCCCCCC/C=C/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCC/C=C\CCCCCCCC | {
"ESOL (logS)": -38.6227908,
"LogP": 9.196900000000003,
"Molecular Weight": 836.2489999999988,
"QED": 0.018141341869820558
} | C49H89NO9 | ['[7*]=CCCCCCCC', '[7*]=CC=[7*]', '[7*]=CCCC=[7*]', '[4*]C[C@H]([4*])[C@H](O)C=[7*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[5*]N[5*]', '[1*]C(=O)[C@H](O)CCCCCCCCCCCCCC=[7*]', '[7*]=CCCCCCCCC'] | [['[1*]C(=O)[C@H](O)CCCCCCCCCCCCCC=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@H]([4*])[C@H](O)C=[7*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[4*]C[C@H]([4*])[C@H](O)C=[7*]', '[5*]N[5*]', ['4', '5']], ['[7*]=CCCCCCCC', '[7*]=CC=[7*]', ['7', '7']], ['... |
COc1cc(C)c(O)c(C/C=C(\C)C[C@]2(O)C[C@@]3(C)CCC[C@]3(C)C(=O)[C@@H]2CC(C)(C)O)c1 | {
"ESOL (logS)": -10.652965400000005,
"LogP": 5.265720000000006,
"Molecular Weight": 458.6390000000003,
"QED": 0.48492323975997104
} | C28H42O5 | ['[3*]OC', '[16*]c1cc([16*])c(O)c(C)c1', '[7*]=CC[8*]', '[7*]=C(C)C[8*]', '[15*][C@H]1C(=O)[C@@]2(C)CCC[C@]2(C)C[C@]1([15*])O', '[8*]CC(C)(C)O'] | [['[3*]OC', '[16*]c1cc([16*])c(O)c(C)c1', ['3', '16']], ['[7*]=CC[8*]', '[7*]=C(C)C[8*]', ['7', '7']], ['[7*]=C(C)C[8*]', '[15*][C@H]1C(=O)[C@@]2(C)CCC[C@]2(C)C[C@]1([15*])O', ['8', '15']], ['[8*]CC(C)(C)O', '[15*][C@H]1C(=O)[C@@]2(C)CCC[C@]2(C)C[C@]1([15*])O', ['8', '15']], ['[7*]=CC[8*]', '[16*]c1cc([16*])c(O)c(C)c1'... |
CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N... | {
"ESOL (logS)": -94.92332819999993,
"LogP": -5.644120000000039,
"Molecular Weight": 3391.1489999999912,
"QED": 0.009597580798521143
} | C162H253N53O28 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]',... | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C... |
Cc1nccn1-c1cc(CNC(=O)C2CC2)ccn1 | {
"ESOL (logS)": -5.0683254,
"LogP": 1.6019199999999998,
"Molecular Weight": 256.30899999999997,
"QED": 0.9035572096002789
} | C14H16N4O | ['[9*]n1ccnc1C', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[9*]n1ccnc1C', '[14*]c1cc([16*])ccn1', ['9', '14']]] |
C[C@@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCC3)n2)cc1 | {
"ESOL (logS)": -8.635165400000002,
"LogP": 2.759400000000001,
"Molecular Weight": 398.5070000000003,
"QED": 0.66309644028827
} | C22H30N4O3 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1NCC[C@@H]1O', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[8*]CC[8*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1NCC[C@@H]1O', ['6', '13']], ['[8*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1noc... |
c1ccc2c(Cn3cncn3)c3ccccc3cc2c1 | {
"ESOL (logS)": -5.0183984000000015,
"LogP": 3.6328000000000022,
"Molecular Weight": 259.312,
"QED": 0.5145498626532405
} | C17H13N3 | ['[16*]c1c2ccccc2cc2ccccc12', '[8*]C[8*]', '[9*]n1cncn1'] | [['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1c2ccccc2cc2ccccc12', ['8', '16']]] |
COc1ccc(CCNC[C@H](O)COc2ccc(-c3ncc[nH]3)cc2)cc1OC | {
"ESOL (logS)": -11.529862000000001,
"LogP": 2.6659000000000006,
"Molecular Weight": 397.4750000000001,
"QED": 0.43128634323866105
} | C22H27N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1ncc[nH]1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1c... |
CCOc1cccc(CN(C)CCC(F)(F)F)c1 | {
"ESOL (logS)": -7.953764399999999,
"LogP": 3.469500000000002,
"Molecular Weight": 261.2869999999999,
"QED": 0.7771124995898214
} | C13H18F3NO | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]CCC(F)(F)F'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(N(C)c2nc(Cl)ccc2C(=O)OC(C)C)cc1 | {
"ESOL (logS)": -7.854099600000002,
"LogP": 4.076700000000003,
"Molecular Weight": 334.80300000000005,
"QED": 0.608926254215926
} | C17H19ClN2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[14*]c1nc(Cl)ccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[14*]c1nc(Cl)ccc1[16*]', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(Cl)ccc1[16*]', ['6', '16']]] |
CCc1noc(CC)c1CC(=O)N(CC)c1cccnc1 | {
"ESOL (logS)": -7.5553506,
"LogP": 2.790000000000001,
"Molecular Weight": 287.36299999999994,
"QED": 0.8193931890243058
} | C16H21N3O2 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccnc1', ['5', '16']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']]] |
O=C1c2ccccc2NC(c2ccc(F)cc2)N1c1ccncc1 | {
"ESOL (logS)": -5.5507358,
"LogP": 3.9918000000000022,
"Molecular Weight": 319.339,
"QED": 0.7765697591998163
} | C19H14FN3O | ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1ccc(F)cc1', '[16*]c1ccncc1'] | [['[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1ccncc1', ['10', '16']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C | {
"ESOL (logS)": -6.1033708,
"LogP": 3.0001000000000007,
"Molecular Weight": 432.46900000000016,
"QED": 0.5296624991938542
} | C23H28O8 | ['[3*]OC', '[1*]C([6*])=O', '[13*][C@@H]1C[C@]2(C)C3C(=O)[C@@H]([15*])C[C@@H]([15*])[C@]3(C)CC[C@H]2C(=O)O1', '[3*]O[3*]', '[1*]C(C)=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1C[C@]2(C)C3C(=O)[C@@H]([15*])C[C@@H]([15*])[C@]3(C)CC[C@H]2C(=O)O1', ['3', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1C[C@]2(C)C3C(=O)[C@@H]([15*])C[C@@H]([15*])[C@]3(C)CC[C@H]2C(=O)O1', ['6', '15']], ['[13*][C@@H]... |
O=C(c1ccco1)N1CC(c2nc(-c3cccnc3)no2)C1 | {
"ESOL (logS)": -4.7384192,
"LogP": 1.9642,
"Molecular Weight": 296.28600000000006,
"QED": 0.7341822961435979
} | C15H12N4O3 | ['[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CC([15*])C1', '[14*]c1noc([14*])n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CC([15*])C1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
COc1ccc(CCNS(=O)(=O)c2cnn(C)c2C)cc1OC | {
"ESOL (logS)": -7.460419,
"LogP": 1.2667199999999994,
"Molecular Weight": 339.4170000000001,
"QED": 0.8212479747351809
} | C15H21N3O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1C', ['5', '12']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCCC2)cc1 | {
"ESOL (logS)": -11.655290600000006,
"LogP": 7.456200000000007,
"Molecular Weight": 506.4330000000003,
"QED": 0.26596048598396643
} | C28H25Cl2N3O2 | ['[6*]C(C)=O', '[16*]c1ccc2ncc([16*])c([16*])c2c1', '[16*]c1cc(Cl)c(O)c(Cl)c1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncc([16*])c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc2ncc([16*])c([16*])c2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc2ncc([16*])c([16*])c2c1', '[16... |
Cc1cc(C)n(-c2ccc(C(=O)Nc3ncccc3C)cc2)n1 | {
"ESOL (logS)": -5.799749600000001,
"LogP": 3.444860000000002,
"Molecular Weight": 306.369,
"QED": 0.8060239321442546
} | C18H18N4O | ['[9*]n1nc(C)cc1C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1nc(C)cc1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(/C=C/c1ccccc1)n1cnnc1SC/C=C/c1ccccc1 | {
"ESOL (logS)": -8.899582600000002,
"LogP": 4.437200000000003,
"Molecular Weight": 347.44300000000004,
"QED": 0.48854909590375556
} | C20H17N3OS | ['[7*]=CC(=O)n1cnnc1[14*]', '[7*]=Cc1ccccc1', '[11*]S[11*]', '[4*]CC=[7*]', '[7*]=Cc1ccccc1'] | [['[4*]CC=[7*]', '[11*]S[11*]', ['4', '11']], ['[7*]=CC(=O)n1cnnc1[14*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[11*]S[11*]', '[7*]=CC(=O)n1cnnc1[14*]', ['11', '14']]] |
O=C(Cn1ccnc1)N(Cc1ccco1)CC(F)(F)F | {
"ESOL (logS)": -6.3592302,
"LogP": 2.0672,
"Molecular Weight": 287.24099999999993,
"QED": 0.8455617772046106
} | C12H12F3N3O2 | ['[1*]C(=O)C[8*]', '[9*]n1ccnc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)cc1 | {
"ESOL (logS)": -5.0160824,
"LogP": 1.6965999999999999,
"Molecular Weight": 238.26200000000003,
"QED": 0.868100861035924
} | C12H15FN2O2 | ['[4*][C@@H](C)C[8*]', '[13*][C@H]1COC(N)=N1', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*][C@@H](C)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*][C@@H](C)C[8*]', '[13*][C@H]1COC(N)=N1', ['8', '13']]] |
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCOC(=O)C(C)C)C(C)(C)CCC1 | {
"ESOL (logS)": -11.896742800000006,
"LogP": 6.217900000000007,
"Molecular Weight": 400.55900000000025,
"QED": 0.2100504603323505
} | C25H36O4 | ['[7*]=CC1=C(C)CCCC1(C)C', '[7*]=CC(=[7*])C', '[7*]=CC=[7*]', '[7*]=CC(=[7*])C', '[1*]C(=O)C=[7*]', '[3*]OCO[3*]', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C=[7*]', '[3*]OCO[3*]', ['1', '3']], ['[1*]C(=O)C(C)C', '[3*]OCO[3*]', ['1', '3']], ['[7*]=CC1=C(C)CCCC1(C)C', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[1*]C(=O)C=[7*]', ['7', '7']]] |
CC1CCC(OC(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 | {
"ESOL (logS)": -4.323555000000001,
"LogP": 2.5917000000000003,
"Molecular Weight": 274.3200000000001,
"QED": 0.8264442275991087
} | C15H18N2O3 | ['[15*]C1CCC(C)CC1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]c(=O)[nH]c2c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCC(C)CC1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['6', '16']]] |
Cc1noc(C)c1CN1CC(C)(c2ccccc2)CCC1=O | {
"ESOL (logS)": -5.836189400000002,
"LogP": 3.3717400000000026,
"Molecular Weight": 298.3860000000001,
"QED": 0.872479969685663
} | C18H22N2O2 | ['[16*]c1c(C)noc1C', '[8*]C[8*]', '[10*]N1CC([15*])(C)CCC1=O', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1CC([15*])(C)CCC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[10*]N1CC([15*])(C)CCC1=O', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3cccnc3)cs2)cc1 | {
"ESOL (logS)": -8.981325200000002,
"LogP": 3.9616200000000026,
"Molecular Weight": 451.53300000000013,
"QED": 0.45862252894384037
} | C21H17N5O3S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1ccncc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1[16*]', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CC=C(C)C(O)C[Si](C)(C)c1ccccc1 | {
"ESOL (logS)": -5.966706,
"LogP": 2.929100000000001,
"Molecular Weight": 234.415,
"QED": 0.6271791730487296
} | C14H22OSi | ['[7*]=CC', '[7*]=C(C)C(O)C[Si](C)(C)c1ccccc1'] | [['[7*]=CC', '[7*]=C(C)C(O)C[Si](C)(C)c1ccccc1', ['7', '7']]] |
O=C(Nc1ccc([C@@H]2CNCCO2)cc1Cl)c1ccn(-c2ccc(F)cc2)n1 | {
"ESOL (logS)": -7.077354200000001,
"LogP": 3.578000000000002,
"Molecular Weight": 400.841,
"QED": 0.7020776876787003
} | C20H18ClFN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[13*][C@@H]1CNCCO1', '[9*]n1ccc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1ccc(F)cc1', ['9', '16']], ['[13*][C@@H]1CNCCO1', '[16*]c1ccc([16*])c(Cl)c1', ['13', '16']]] |
Cc1ccc(CN2CC[C@@H](N3CCC(c4ccc(O)cc4)CC3)C2=O)cc1 | {
"ESOL (logS)": -7.114937400000002,
"LogP": 3.6811200000000026,
"Molecular Weight": 364.48900000000015,
"QED": 0.8999706036310516
} | C23H28N2O2 | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[10*]N1CC[C@@H]([15*])C1=O', '[5*]N1CCC([15*])CC1', '[16*]c1ccc(O)cc1'] | [['[5*]N1CCC([15*])CC1', '[10*]N1CC[C@@H]([15*])C1=O', ['5', '15']], ['[8*]C[8*]', '[10*]N1CC[C@@H]([15*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(O)cc1', ['15', '16']]] |
CCOC(=O)c1c(S(=O)(=O)NCC(=O)N2CCN(c3cc(C)ccc3C)CC2)c(C)n(C)c1C | {
"ESOL (logS)": -8.833306600000002,
"LogP": 2.0625799999999996,
"Molecular Weight": 490.6260000000004,
"QED": 0.5965739876880344
} | C24H34N4O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1c([16*])c(C)n(C)c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c([16*])c(C)n(C)c1C', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[1*]C([6*])=... |
CCN(CC)c1nc(C)cc(NC(=S)Nc2cccc(Br)c2)n1 | {
"ESOL (logS)": -8.236571000000001,
"LogP": 4.202620000000003,
"Molecular Weight": 394.34200000000004,
"QED": 0.7417162943092386
} | C16H20BrN5S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1cc(C)nc([14*])n1', '[5*]NC(=S)N[5*]', '[16*]c1cccc(Br)c1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]NC(=S)N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]NC(=S)N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']]] |
CCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1ccccc1C | {
"ESOL (logS)": -8.146689400000003,
"LogP": 4.197340000000003,
"Molecular Weight": 348.4460000000001,
"QED": 0.751251459170072
} | C22H24N2O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc2cc(C)ccc2[nH]c1=O', '[1*]C([6*])=O', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc2cc(C)ccc2[nH]c1=O', ['8', '16']]] |
Fc1ccc(CO/N=C2\CNCCC2c2ccc(C(F)(F)F)cc2)cc1 | {
"ESOL (logS)": -7.638765600000002,
"LogP": 4.494200000000004,
"Molecular Weight": 366.358,
"QED": 0.6387963447381335
} | C19H18F4N2O | ['[16*]c1ccc(F)cc1', '[4*]C[8*]', '[3*]O/N=C1\\CNCCC1[15*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[3*]O/N=C1\\CNCCC1[15*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[3*]O/N=C1\\CNCCC1[15*]', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
Cc1ccc(OCc2csc(CC(=O)Nc3ccccc3)n2)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -9.530809400000003,
"LogP": 4.119920000000002,
"Molecular Weight": 383.4290000000001,
"QED": 0.4891218706921147
} | C19H17N3O4S | ['[16*]c1ccc(C)cc1[N+](=O)[O-]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[N+](=O)[O-]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
Nc1cnc2cc(Cl)ccc2c1NCCCNCC12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -10.231080400000003,
"LogP": 5.078400000000005,
"Molecular Weight": 398.9820000000003,
"QED": 0.5689538634012616
} | C23H31ClN4 | ['[16*]c1c(N)cnc2cc(Cl)ccc12', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(N)cnc2cc(Cl)ccc12', ['5', '16']], ['[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
Oc1ccc(Cn2cc[nH]c2=S)cc1O | {
"ESOL (logS)": -3.4993375000000007,
"LogP": 2.0051900000000002,
"Molecular Weight": 222.269,
"QED": 0.5377453568662788
} | C10H10N2O2S | ['[16*]c1ccc(O)c(O)c1', '[8*]C[8*]', '[9*]n1cc[nH]c1=S'] | [['[8*]C[8*]', '[9*]n1cc[nH]c1=S', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(O)c(O)c1', ['8', '16']]] |
CC(C)(CCS(C)(=O)=O)NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1 | {
"ESOL (logS)": -10.158429000000002,
"LogP": 2.690900000000001,
"Molecular Weight": 380.5100000000003,
"QED": 0.711829819810665
} | C19H28N2O4S | ['[4*]C(C)(C)CCS(C)(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c([14*])n1', '[15*]C1CC1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])c([14*])n1', ['3', '14']], ['[4*]C(C)(C)CCS(C)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c([14*])n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[15*]C1CC1', '[... |
O=C(NCC1CCCO1)c1cncn1-c1ccc(F)cc1 | {
"ESOL (logS)": -5.473448,
"LogP": 1.9201999999999997,
"Molecular Weight": 289.31000000000006,
"QED": 0.9352700823771243
} | C15H16FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[9*]n1cncc1[14*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[9*]n1cncc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']]] |
O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)C(F)(F)F | {
"ESOL (logS)": -8.812106400000003,
"LogP": 4.326800000000004,
"Molecular Weight": 474.55200000000013,
"QED": 0.5983137273408328
} | C24H25F3N4OS | ['[1*]C(=O)C(F)(F)F', '[5*]NC1CCc2ccc([16*])cc21', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nsc2ccccc12'] | [['[1*]C(=O)C(F)(F)F', '[5*]NC1CCc2ccc([16*])cc21', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nsc2ccccc12', ['5', '14']], ['[4*]CC[8*]', '[5*]NC1CCc2ccc([16*])cc21', ['8', '16']]] |
N#Cc1ccc(OC(=O)c2sccc2-n2cnnn2)c(Cl)c1 | {
"ESOL (logS)": -5.143703199999999,
"LogP": 2.4680799999999996,
"Molecular Weight": 331.744,
"QED": 0.5402859469905358
} | C13H6ClN5O2S | ['[16*]c1ccc(C#N)cc1Cl', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1Cl', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[9*]n1cnnn1', '[14*]c1sccc1[16*]', ['9', '16']]] |
O=C(c1ncn(-c2ccccc2)n1)N1CCCC1CO | {
"ESOL (logS)": -3.8967555999999997,
"LogP": 0.8642000000000001,
"Molecular Weight": 272.30799999999994,
"QED": 0.8994318168986514
} | C14H16N4O2 | ['[1*]C([6*])=O', '[9*]n1cnc([14*])n1', '[16*]c1ccccc1', '[5*]N1CCCC1[13*]', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[8*]CO', '[5*]N1CCCC1[13*]', ['8', '13']], ['[9*]n1cnc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(O)cc2)n1 | {
"ESOL (logS)": -14.985103200000003,
"LogP": 4.533600000000003,
"Molecular Weight": 600.7960000000003,
"QED": 0.16149314189398792
} | C26H32N8O3S3 | ['[4*]CCCC', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[14*]c1cccs1', '[5*]N1CCC[C@@H]1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(O)cc1'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(O)cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCC[C@@H]1[13*]',... |
N#Cc1cccnc1N1CCC(NC(=O)c2ccc3nccn3c2)CC1 | {
"ESOL (logS)": -5.005504200000001,
"LogP": 1.99978,
"Molecular Weight": 346.39400000000006,
"QED": 0.7837725438944949
} | C19H18N6O | ['[14*]c1ncccc1C#N', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2nccn2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncccc1C#N', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2nccn2c1', ['6', '16']]] |
CCSc1nnc(N2CCCC2)n1CC1CCCO1 | {
"ESOL (logS)": -6.2616196,
"LogP": 2.1693,
"Molecular Weight": 282.413,
"QED": 0.774393017462764
} | C13H22N4OS | ['[4*]CC', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[5*]N1CCCC1', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCCC1', '[9*]n1c([14*])nnc1[14*]', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
Clc1ccnc(Nc2ccc(Oc3ncccc3-c3ccncc3)cc2)c1 | {
"ESOL (logS)": -9.076529200000003,
"LogP": 5.7279000000000035,
"Molecular Weight": 374.8310000000001,
"QED": 0.4831665208153344
} | C21H15ClN4O | ['[14*]c1cc(Cl)ccn1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(Cl)ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1ncccc1[16*]', '[16*]c1ccncc1', ['16', '16']]] |
CC1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](O)C(O)[C@H]1O | {
"ESOL (logS)": -2.8535819999999994,
"LogP": -0.37580000000000024,
"Molecular Weight": 283.28,
"QED": 0.512905215072028
} | C13H17NO6 | ['[13*][C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[13*][C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O', ['5', '13']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
NC(=O)c1c(F)ccc(OCC2COc3ccc(I)cc3O2)c1F | {
"ESOL (logS)": -7.061358000000001,
"LogP": 2.887100000000001,
"Molecular Weight": 447.175,
"QED": 0.7326273258381417
} | C16H12F2INO4 | ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1F', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1COc2ccc(I)cc2O1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']], ['[4*]C[8*]', '[13*]C1COc2ccc(I)cc2O1', ['8', '13']]] |
C/C=C1/C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C | {
"ESOL (logS)": -15.204606900000005,
"LogP": 1.57267000000001,
"Molecular Weight": 839.0039999999999,
"QED": 0.04247315598321006
} | C42H62N8O10 | ['[7*]=CC', '[7*]=C[C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H](C)[C@H]([13*])NC(=O)C(=[7*])N(C)C(=O)CC[C@H]([13*])NC(=O)[C@H]1C', '[6*]C(=O)O', '[4*]CCCC[8*]', '[5*]NC(=N)N', '[7*]=CC(=[7*])C', '[4*][C@@H](C[8*])[C@@H](C)C=[7*]', '[16*]c1ccccc1', '[3*]OC', '[6*]C(=O)O'] | [['[3*]OC', '[4*][C@@H](C[8*])[C@@H](C)C=[7*]', ['3', '4']], ['[4*]CCCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[6*]C(=O)O', '[7*]=C[C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H](C)[C@H]([13*])NC(=O)C(=[7*])N(C)C(=O)CC[C@H]([13*])NC(=O)[C@H]1C', ['6', '13']], ['[6*]C(=O)O', '[7*]=C[C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H](C)[C@H]([13*]... |
O=C(O)C1Cc2cc(C3NOc4ccccc43)c(Cl)c(Cl)c2O1 | {
"ESOL (logS)": -5.229249600000001,
"LogP": 3.3679000000000014,
"Molecular Weight": 352.17300000000006,
"QED": 0.867564186251942
} | C16H11Cl2NO4 | ['[6*]C(=O)O', '[13*]C1Cc2cc(C3NOc4ccccc43)c(Cl)c(Cl)c2O1'] | [['[6*]C(=O)O', '[13*]C1Cc2cc(C3NOc4ccccc43)c(Cl)c(Cl)c2O1', ['6', '13']]] |
O=C(Nc1ncc(Cl)cc1Cl)c1ccc2nccnc2c1 | {
"ESOL (logS)": -5.226593200000002,
"LogP": 3.5839000000000016,
"Molecular Weight": 319.15100000000007,
"QED": 0.7837088136992023
} | C14H8Cl2N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncc(Cl)cc1Cl', '[16*]c1ccc2nccnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(Cl)cc1Cl', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2nccnc2c1', ['6', '16']]] |
Cc1cc(C2CCC2)c(-c2nnc[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 | {
"ESOL (logS)": -8.219956200000004,
"LogP": 4.939100000000004,
"Molecular Weight": 425.5360000000003,
"QED": 0.6415063863591028
} | C26H27N5O | ['[16*]c1cc([16*])c(C)cc1[16*]', '[15*]C1CCC1', '[14*]c1nnc[nH]1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']], ['[14*]c1nnc[nH]1', '[16*]c1cc([16*])c(C)cc1[16*]', ['14', '16']], ['[15*]C1CCC1', '[16*]c1cc([16*])c(C)cc1[16*]', ['15', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(C#N)cc1', ['15', '16']]] |
CN(C)c1nc(NCc2ccc3nonc3c2)ncc1F | {
"ESOL (logS)": -5.2122732,
"LogP": 1.8299999999999998,
"Molecular Weight": 288.286,
"QED": 0.78402970172786
} | C13H13FN6O | ['[5*]N(C)C', '[14*]c1ncc(F)c([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2nonc2c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc2nonc2c1', ['8', '16']]] |
Cc1ccc(NCc2ccccc2OCC(C)C)cc1 | {
"ESOL (logS)": -8.6766152,
"LogP": 4.641920000000003,
"Molecular Weight": 269.388,
"QED": 0.8243847292967402
} | C18H23NO | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC(C)C'] | [['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(Nc1cc(F)c(F)cc1Cl)C1(c2ccccc2)CC1 | {
"ESOL (logS)": -6.537662400000001,
"LogP": 4.288500000000002,
"Molecular Weight": 307.7270000000001,
"QED": 0.8421650920808424
} | C16H12ClF2NO | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)c(F)cc1Cl', '[15*]C1([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)c(F)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
COc1cc2c(Nc3ccc(C#N)cc3)ncnc2cc1OCCCN1CCC(N(C)C)CC1 | {
"ESOL (logS)": -11.312213800000006,
"LogP": 4.048580000000003,
"Molecular Weight": 460.58200000000045,
"QED": 0.47882591544866043
} | C26H32N6O2 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1... |
COc1ccc(N2C(=O)CC(N3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1 | {
"ESOL (logS)": -6.714944600000001,
"LogP": 2.8027000000000006,
"Molecular Weight": 399.8780000000001,
"QED": 0.7398592074160892
} | C21H22ClN3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)CC([15*])C1=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[10*]N1C(=O)CC([15*])C1=O', ['5', '15']], ['[10*]N1C(=O)CC([15*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 | {
"ESOL (logS)": -9.010438400000002,
"LogP": 2.6306000000000003,
"Molecular Weight": 429.5420000000002,
"QED": 0.7330634170287493
} | C22H27N3O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC[C@@H]([NH2+]CC1(C)COC1)c1ccccc1 | {
"ESOL (logS)": -6.941501599999999,
"LogP": 2.127699999999999,
"Molecular Weight": 234.363,
"QED": 0.8014275649886484
} | C15H24NO+ | ['[4*][C@@H]([8*])CCC', '[5*][NH2+][5*]', '[4*]C[8*]', '[15*]C1(C)COC1', '[16*]c1ccccc1'] | [['[4*][C@@H]([8*])CCC', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1(C)COC1', ['8', '15']], ['[4*][C@@H]([8*])CCC', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NC[C@@H](O)c1ccc(Cl)cc1)C1CC1 | {
"ESOL (logS)": -5.218900399999999,
"LogP": 1.8995999999999997,
"Molecular Weight": 239.70199999999997,
"QED": 0.8433047536979849
} | C12H14ClNO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@H]([8*])O', '[16*]c1ccc(Cl)cc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[C@H]([8*])O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC1=C(C(=O)OCC(C)C)C(c2ccccc2C(F)(F)F)N(C(=O)OC2CCN(Cc3ccccc3)CC2)C(=O)N1 | {
"ESOL (logS)": -11.923437400000005,
"LogP": 6.046100000000006,
"Molecular Weight": 573.6120000000001,
"QED": 0.4062813562518211
} | C30H34F3N3O5 | ['[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', '[3*]O[3*]', '[4*]CC(C)C', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[1*]C([1*])=O', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', ['1', '10']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4',... |
CN(C)c1ncccc1C(=O)NCc1ncc(-c2ccccc2)o1 | {
"ESOL (logS)": -6.8642196,
"LogP": 2.7326000000000006,
"Molecular Weight": 322.368,
"QED": 0.7818482551306288
} | C18H18N4O2 | ['[5*]N(C)C', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CCOC(=O)Cc1csc(NC(=O)c2cc(CC)c(C)s2)n1 | {
"ESOL (logS)": -8.079406400000002,
"LogP": 3.433320000000002,
"Molecular Weight": 338.45400000000006,
"QED": 0.819413082938741
} | C15H18N2O3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', '[8*]CC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CC', '[14*]c1cc([16*])... |
N#Cc1ccnc(SCC2CN=C(N3CCOCC3)S2)c1 | {
"ESOL (logS)": -4.749604,
"LogP": 1.84898,
"Molecular Weight": 320.44300000000004,
"QED": 0.7922066981244648
} | C14H16N4OS2 | ['[14*]c1cc(C#N)ccn1', '[11*]S[11*]', '[4*]C[8*]', '[13*]C1CN=C(N2CCOCC2)S1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1CN=C(N2CCOCC2)S1', ['8', '13']], ['[11*]S[11*]', '[14*]c1cc(C#N)ccn1', ['11', '14']]] |
CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1 | {
"ESOL (logS)": -15.223044199999999,
"LogP": 9.583999999999996,
"Molecular Weight": 658.8910000000001,
"QED": 0.16889005703754043
} | C41H50N6O2 | ['[8*]C(C)(C)CC(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', '[8*]C[8*]', '[16*]c1cc([16*])c(O)c([16*])c1', '[8*]C(C)(C)CC(C)(C)C', '[9*]n1nc2ccccc2n1', '[9*]n1nc2ccccc2n1'] | [['[8*]C(C)(C)CC(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[8*]C(C)(C)CC(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[9*]n1nc2ccccc2n1', '[16*]c1cc([16*])c(O)c([16*... |
Cc1cc(Br)ccc1NC(=O)c1cnoc1C | {
"ESOL (logS)": -4.968774400000001,
"LogP": 3.3062400000000007,
"Molecular Weight": 295.1360000000001,
"QED": 0.9244206284935133
} | C12H11BrN2O2 | ['[16*]c1ccc(Br)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnoc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnoc1C', ['6', '16']]] |
COc1cc(OC)nc(N2C(=O)CSC2c2ccc(C#N)cc2)n1 | {
"ESOL (logS)": -5.8115264,
"LogP": 2.1440799999999998,
"Molecular Weight": 342.38000000000005,
"QED": 0.8408081424744968
} | C16H14N4O3S | ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', '[3*]OC', '[10*]N1C(=O)CSC1[13*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[10*]N1C(=O)CSC1[13*]', '[14*]c1cc([14*])nc([14*])n1', ['10', '14']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1ccc(C#N)cc1', ['13', '16']]] |
CC(C)N(C(=O)Cc1cccc(OCC#N)c1)c1cccc(C#N)c1 | {
"ESOL (logS)": -8.253223000000002,
"LogP": 3.4447600000000023,
"Molecular Weight": 333.391,
"QED": 0.8110490479989184
} | C20H19N3O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC#N', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
c1csc(-c2noc([C@H]3CC[NH+](CC4CCCCC4)C3)n2)c1 | {
"ESOL (logS)": -6.177367200000001,
"LogP": 2.7506000000000013,
"Molecular Weight": 318.46600000000007,
"QED": 0.9424851001270372
} | C17H24N3OS+ | ['[14*]c1cccs1', '[14*]c1noc([14*])n1', '[5*][NH+]1CC[C@H]([15*])C1', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[5*][NH+]1CC[C@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[14*]c1cccs1', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[5*][NH+]1CC[C@H]([15*])C1', ['14', '15']]] |
CCOC(=O)C1(NC(=O)c2cc3ccccc3[nH]2)CCCC1 | {
"ESOL (logS)": -6.079587600000002,
"LogP": 2.773600000000001,
"Molecular Weight": 300.3580000000002,
"QED": 0.8529041028484659
} | C17H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']]] |
Cc1cc(Cl)cc2c(=O)n(CC3(CO)CCC3)cnc12 | {
"ESOL (logS)": -5.1333288,
"LogP": 2.5209200000000003,
"Molecular Weight": 292.76599999999996,
"QED": 0.9455958830844685
} | C15H17ClN2O2 | ['[9*]n1cnc2c(C)cc(Cl)cc2c1=O', '[8*]C[8*]', '[15*]C1([15*])CCC1', '[8*]CO'] | [['[8*]C[8*]', '[9*]n1cnc2c(C)cc(Cl)cc2c1=O', ['8', '9']], ['[8*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])CCC1', ['8', '15']]] |
O=C(c1ccccc1)c1cccn1-c1nn[nH]n1 | {
"ESOL (logS)": -3.9167575999999995,
"LogP": 1.2213999999999992,
"Molecular Weight": 239.23800000000003,
"QED": 0.6970564309384568
} | C12H9N5O | ['[6*]C([6*])=O', '[16*]c1ccccc1', '[9*]n1cccc1[14*]', '[14*]c1nn[nH]n1'] | [['[6*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1cccc1[14*]', '[14*]c1nn[nH]n1', ['9', '14']]] |
CCCNC(=O)CNC(=O)Nc1ccc(F)c(NC(C)=O)c1 | {
"ESOL (logS)": -6.644073799999999,
"LogP": 1.4317999999999993,
"Molecular Weight": 310.32900000000006,
"QED": 0.6393695999915905
} | C14H19FN4O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[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(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N... |
CCC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OC | {
"ESOL (logS)": -15.002871400000004,
"LogP": 6.590500000000008,
"Molecular Weight": 375.6220000000001,
"QED": 0.21789169922209517
} | C23H37NOS | ['[4*][C@@H](CCC)CCC(=[7*])C', '[7*]=CC=[7*]', '[7*]=CCCC=[7*]', '[7*]=C[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1', '[3*]OC'] | [['[3*]OC', '[4*][C@@H](CCC)CCC(=[7*])C', ['3', '4']], ['[4*][C@@H](CCC)CCC(=[7*])C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=CCCC=[7*]', ['7', '7']], ['[7*]=CCCC=[7*]', '[7*]=C[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1', ['7', '7']]] |
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)c1C | {
"ESOL (logS)": -8.1673136,
"LogP": 2.25258,
"Molecular Weight": 472.6110000000002,
"QED": 0.6720062038266951
} | C24H32N4O4S | ['[12*]S(=O)(=O)c1c(C)c(C)cc(C)c1C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(C)c(C)cc(C)c1C', ['5', '12']], ['[4*]C[8*]', '[16*... |
COC(=O)c1ccc(C(=O)Nc2cccnc2-n2ccnc2C)nc1 | {
"ESOL (logS)": -5.6295624,
"LogP": 2.00962,
"Molecular Weight": 337.33900000000006,
"QED": 0.7312338791024656
} | C17H15N5O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[9*]n1ccnc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1ccnc1C', '[14*]c1ncccc1[16*]', ['9', '14']]] |
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.583166600000002,
"LogP": 4.089500000000003,
"Molecular Weight": 377.86800000000005,
"QED": 0.8035343388218161
} | C20H24ClNO4 | ['[3*]OC', '[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', '[4*]C(C)(C)C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
Cc1ccc(S(=O)(=O)NC(C)c2cc(C)oc2C)cc1 | {
"ESOL (logS)": -6.398952400000002,
"LogP": 3.244360000000002,
"Molecular Weight": 293.38800000000003,
"QED": 0.941047198912311
} | C15H19NO3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cc(C)oc1C'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]C([8*])C', '[16*]c1cc(C)oc1C', ['8', '16']]] |
Nc1ccc(NC(=O)c2ccc(Cl)cc2)c(Cl)c1 | {
"ESOL (logS)": -5.2106574000000005,
"LogP": 3.8279000000000014,
"Molecular Weight": 281.14200000000005,
"QED": 0.8218340723893328
} | C13H10Cl2N2O | ['[16*]c1ccc(N)cc1Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
N#Cc1ccnc(-c2ccc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)c1 | {
"ESOL (logS)": -3.7917042,
"LogP": 1.3857599999999999,
"Molecular Weight": 332.367,
"QED": 0.7676359396869252
} | C18H16N6O | ['[14*]c1cc(C#N)ccn1', '[14*]c1ccc([16*])cn1', '[5*]N1CCO[C@H]2CN(C#N)C[C@H]21'] | [['[5*]N1CCO[C@H]2CN(C#N)C[C@H]21', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[14*]c1cc(C#N)ccn1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
COc1ccc(C(=O)Nc2ccnn2Cc2cccc(C)c2)cc1 | {
"ESOL (logS)": -7.4080096000000015,
"LogP": 3.500720000000002,
"Molecular Weight": 321.38000000000005,
"QED": 0.7822866084091125
} | C19H19N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C[8*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
O=C(Cn1nc(-c2ccccc2F)ccc1=O)c1ccc2c(c1)CCC2 | {
"ESOL (logS)": -6.851167400000002,
"LogP": 3.421000000000002,
"Molecular Weight": 348.3770000000002,
"QED": 0.6790259165514494
} | C21H17FN2O2 | ['[6*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1F', '[16*]c1ccc2c(c1)CCC2'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCC2', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1F', ['14', '16']]] |
COc1ccc(N(C)C(=O)c2ncoc2-c2ccccc2)cc1OC | {
"ESOL (logS)": -7.5981526000000015,
"LogP": 3.6354000000000024,
"Molecular Weight": 338.36300000000006,
"QED": 0.7105550466137937
} | C19H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ncoc1[14*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[14*]c1ncoc1[14*]', '[16*]c1ccccc1', ['14',... |
Cc1csc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1 | {
"ESOL (logS)": -3.3705498,
"LogP": -0.16268000000000038,
"Molecular Weight": 334.3610000000001,
"QED": 0.7164899431567576
} | C13H14N6O3S | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']]] |
O=C(NCCO)Nc1cc2c(cc1Cl)OCCO2 | {
"ESOL (logS)": -4.0604156,
"LogP": 1.2249999999999999,
"Molecular Weight": 272.688,
"QED": 0.7730367736891189
} | C11H13ClN2O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCO', '[5*]N[5*]', '[16*]c1cc2c(cc1Cl)OCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1Cl)OCCO2', ['5', '16']]] |
Cn1cc(C(=O)N2CCNC(=O)CC2)c(-c2ccc(F)cc2F)n1 | {
"ESOL (logS)": -3.8990832,
"LogP": 1.3274,
"Molecular Weight": 334.326,
"QED": 0.9008708298159411
} | C16H16F2N4O2 | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N1CCNC(=O)CC1', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccc(F)cc1F', ['14', '16']]] |
O=C(c1cccnc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1 | {
"ESOL (logS)": -5.954799200000001,
"LogP": 3.0584000000000016,
"Molecular Weight": 349.35600000000005,
"QED": 0.8545695532008355
} | C18H18F3N3O | ['[1*]C([6*])=O', '[16*]c1cccnc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(CN1c2ccccc2Sc2ccccc21)NCc1cn(CC(=O)c2ccc(Br)cc2)nn1 | {
"ESOL (logS)": -10.856359800000003,
"LogP": 4.842600000000003,
"Molecular Weight": 534.4390000000002,
"QED": 0.34205890393028593
} | C25H20BrN5O2S | ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2Sc2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[6*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2Sc2ccccc21', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']]] |
c1ccc2c(NCCCN3CCOCC3)cc(-c3ccc(CNCCCN4CCOCC4)nc3)cc2c1 | {
"ESOL (logS)": -13.673061200000003,
"LogP": 3.8479000000000028,
"Molecular Weight": 503.6910000000004,
"QED": 0.3642219223136579
} | C30H41N5O2 | ['[16*]c1cc([16*])c2ccccc2c1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ccccc2c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '14... |
NCCCOc1ccc(CNc2nc3ccc(Oc4ccc(F)cc4)cc3s2)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -13.079158000000003,
"LogP": 6.200700000000004,
"Molecular Weight": 537.5350000000002,
"QED": 0.1723891297583737
} | C25H23F4N3O4S | ['[4*]CCCN', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[3*]O[3*]', '[16*]c1ccc(F)cc1', 'O=C(O)C(F)(F)F'] | [['[3*]O[3*]', '[4*]CCCN', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(... |
Cc1noc(-c2ccccc2)c1C(=O)Nc1ccc(OCCO)cc1 | {
"ESOL (logS)": -7.9781052,
"LogP": 3.2734200000000007,
"Molecular Weight": 338.3630000000001,
"QED": 0.7204173319668598
} | C19H18N2O4 | ['[14*]c1onc(C)c1[16*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[14*]c1onc(C)c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)NCCNS(=O)(=O)c1c(C)cc(C)cc1C | {
"ESOL (logS)": -5.619706,
"LogP": 1.0262599999999997,
"Molecular Weight": 284.38100000000003,
"QED": 0.7929036333243802
} | C13H20N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)cc(C)cc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)cc(C)cc1C', ['5', '12']]] |
CN(C)C(c1ccccc1Nc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C | {
"ESOL (logS)": -8.880279600000005,
"LogP": 5.024300000000005,
"Molecular Weight": 435.9630000000002,
"QED": 0.473955067650422
} | C23H26ClN7 | ['[5*]N(C)C', '[4*]C([8*])[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', '[9*]n1nnnc1[14*]', '[8*]C(C)(C)C'] | [['[4*]C([8*])[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Oc1ccc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 | {
"ESOL (logS)": -6.776032600000002,
"LogP": 5.600200000000003,
"Molecular Weight": 332.24299999999994,
"QED": 0.5604978549270094
} | C16H10F6O | ['[7*]=Cc1ccc(O)cc1', '[7*]=Cc1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[7*]=Cc1ccc(O)cc1', '[7*]=Cc1cc([16*])cc([16*])c1', ['7', '7']], ['[8*]C(F)(F)F', '[7*]=Cc1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[7*]=Cc1cc([16*])cc([16*])c1', ['8', '16']]] |
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