smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCC/C=C/C(=O)NNC(=O)Cc1cccc2c(=O)c3ccc(C)c(C)c3oc12 | {
"ESOL (logS)": -7.851042200000004,
"LogP": 3.6092400000000024,
"Molecular Weight": 392.4550000000002,
"QED": 0.39439460963326517
} | C23H24N2O4 | ['[7*]=CCCC', '[7*]=CC(=O)NNC(=O)C[8*]', '[16*]c1cccc2c(=O)c3ccc(C)c(C)c3oc12'] | [['[7*]=CCCC', '[7*]=CC(=O)NNC(=O)C[8*]', ['7', '7']], ['[7*]=CC(=O)NNC(=O)C[8*]', '[16*]c1cccc2c(=O)c3ccc(C)c(C)c3oc12', ['8', '16']]] |
CC(C)C(=O)NCCNC(=O)N(Cc1ccc(F)cc1)C1CC1 | {
"ESOL (logS)": -8.179952199999999,
"LogP": 2.2718999999999996,
"Molecular Weight": 321.3960000000001,
"QED": 0.7569293099338004
} | C17H24FN3O2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[15*]C1CC1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4... |
CC1CN(C(=O)C(C)OCC(F)(F)F)c2ccccc2NC1=O | {
"ESOL (logS)": -5.4662732,
"LogP": 2.5752000000000006,
"Molecular Weight": 330.306,
"QED": 0.9266072826177975
} | C15H17F3N2O3 | ['[5*]N1CC(C)C(=O)Nc2ccccc21', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C([4*])C', '[5*]N1CC(C)C(=O)Nc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']]] |
CNCCCCCCCCC(=O)N(O)CCC(=O)O.Cl | {
"ESOL (logS)": -11.477100399999998,
"LogP": 2.0507999999999997,
"Molecular Weight": 310.82199999999995,
"QED": 0.2914931872784391
} | C13H27ClN2O4 | ['[5*]NC', '[4*]CCCCCCCCC(=O)N(O)CCC(=O)O', 'Cl'] | [['[4*]CCCCCCCCC(=O)N(O)CCC(=O)O', '[5*]NC', ['4', '5']]] |
CN(C(=O)c1ccc2ccccc2n1)C1(C#N)CCC1 | {
"ESOL (logS)": -4.5013996,
"LogP": 2.7530800000000006,
"Molecular Weight": 265.316,
"QED": 0.8385324931027238
} | C16H15N3O | ['[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', '[15*]C1(C#N)CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[15*]C1(C#N)CCC1', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']]] |
CC(O)c1c(Cc2ccc(F)cc2)nc2ccccn12 | {
"ESOL (logS)": -5.435928400000002,
"LogP": 3.1175000000000015,
"Molecular Weight": 270.307,
"QED": 0.7936805604709435
} | C16H15FN2O | ['[8*]C(C)O', '[14*]c1nc2ccccn2c1[14*]', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[8*]C(C)O', '[14*]c1nc2ccccn2c1[14*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc2ccccn2c1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(C)c1nc(CN2CCCN(CC(C#N)CCC#N)CC2)no1 | {
"ESOL (logS)": -7.957587,
"LogP": 2.14426,
"Molecular Weight": 330.4360000000001,
"QED": 0.7557783506824537
} | C17H26N6O | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCCN([5*])CC1', '[4*]CC(C#N)CCC#N'] | [['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[4*]CC(C#N)CCC#N', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
C=CCn1nnc(NC(=O)c2cc3ccccc3o2)n1 | {
"ESOL (logS)": -5.1777248,
"LogP": 1.8575999999999997,
"Molecular Weight": 269.264,
"QED": 0.7304306218766357
} | C13H11N5O2 | ['[8*]CC=C', '[9*]n1nnc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[8*]CC=C', '[9*]n1nnc([14*])n1', ['8', '9']]] |
CC1CC1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl | {
"ESOL (logS)": -8.1273972,
"LogP": 2.6523000000000003,
"Molecular Weight": 414.9110000000003,
"QED": 0.7221096573324138
} | C18H23ClN2O5S | ['[15*]C1CC1C', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1C', ['6', '15']]] |
Cc1cccc(Cn2cc(Br)c(NS(C)(=O)=O)n2)c1 | {
"ESOL (logS)": -6.0997574000000006,
"LogP": 2.3738200000000003,
"Molecular Weight": 344.2340000000001,
"QED": 0.9262380307433621
} | C12H14BrN3O2S | ['[16*]c1cccc(C)c1', '[8*]C[8*]', '[9*]n1cc(Br)c([14*])n1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[9*]n1cc(Br)c([14*])n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1cc(Br)c([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CCN(Cc1ccncc1)C(=O)CCc1ccccc1 | {
"ESOL (logS)": -7.741459000000001,
"LogP": 3.0629000000000017,
"Molecular Weight": 268.35999999999996,
"QED": 0.806398605449339
} | C17H20N2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1nsnc1N1CCN(C[C@@H](Cc2ccccc2)N(C)C(=O)N2CCOCC2)CC1 | {
"ESOL (logS)": -8.396064800000001,
"LogP": 1.6640000000000001,
"Molecular Weight": 460.6040000000003,
"QED": 0.6222014539882137
} | C22H32N6O3S | ['[3*]OC', '[14*]c1nsnc1[14*]', '[5*]N1CCN([5*])CC1', '[4*]C[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[14*]c1nsnc1[14*]', ['3', '14']], ['[4*]C[C@H]([4*])C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[C@H]([4*])C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nsnc1[14*]', ['5', '14']], ['[4*... |
COC(=O)c1ccc2nc(-c3ccc(-c4ccccc4)cc3)c(C)c(C(=O)O)c2c1 | {
"ESOL (logS)": -8.312138600000004,
"LogP": 5.362020000000004,
"Molecular Weight": 397.4300000000002,
"QED": 0.4691002187826828
} | C25H19NO4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2c([16*])c1C', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2c([16*])c1C', ['6', '16']], ['[6*]C(=O)O', '[14*]c1nc2ccc([16*])cc2c([16*])c1C', ['6', '16']], ['[14*]c1nc2ccc([16*])cc2c([16*])c1C', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1nc(Cn2cccc2C(=O)NC2CCCc3ccccc32)no1 | {
"ESOL (logS)": -6.4018376,
"LogP": 3.0352200000000016,
"Molecular Weight": 336.395,
"QED": 0.7946504916244994
} | C19H20N4O2 | ['[14*]c1noc(C)n1', '[8*]C[8*]', '[9*]n1cccc1[14*]', '[1*]C([6*])=O', '[5*]NC1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1cccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']]] |
CC(NC(=O)c1ccc(S(C)=O)cc1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.845431800000002,
"LogP": 3.5684000000000022,
"Molecular Weight": 321.82899999999995,
"QED": 0.9354063690894909
} | C16H16ClNO2S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(C)=O)cc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)=O)cc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
C[C@@H](NC(=O)NCCCc1ccccc1)C1CCCCC1 | {
"ESOL (logS)": -8.319233000000002,
"LogP": 3.8872000000000035,
"Molecular Weight": 288.4350000000001,
"QED": 0.7661472046277221
} | C18H28N2O | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[15*]C1CCCCC1', ['8', '15']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNC[C@@H]1Oc2cc(C#Cc3cccc(OC)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C | {
"ESOL (logS)": -7.167486000000002,
"LogP": 2.0829999999999997,
"Molecular Weight": 458.5800000000002,
"QED": 0.6674247015259902
} | C24H30N2O5S | ['[5*]NC', '[4*]C[8*]', '[5*]N1C[C@H](C)[C@H]([13*])Oc2cc(C#Cc3cccc([16*])c3)ccc2S1(=O)=O', '[3*]OC', '[4*][C@@H](C)CO'] | [['[3*]OC', '[5*]N1C[C@H](C)[C@H]([13*])Oc2cc(C#Cc3cccc([16*])c3)ccc2S1(=O)=O', ['3', '16']], ['[4*]C[8*]', '[5*]NC', ['4', '5']], ['[4*][C@@H](C)CO', '[5*]N1C[C@H](C)[C@H]([13*])Oc2cc(C#Cc3cccc([16*])c3)ccc2S1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[5*]N1C[C@H](C)[C@H]([13*])Oc2cc(C#Cc3cccc([16*])c3)ccc2S1(=O)=O', ['8', ... |
Nc1ncnc2c1ncn2CCOC(Cc1ccccc1)CP(=O)(O)O | {
"ESOL (logS)": -8.204397199999999,
"LogP": 1.2140999999999993,
"Molecular Weight": 377.341,
"QED": 0.4984592134489165
} | C16H20N5O4P | ['[9*]n1cnc2c(N)ncnc21', '[4*]CC[8*]', '[3*]O[3*]', '[4*]C(C[8*])CP(=O)(O)O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C[8*])CP(=O)(O)O', ['3', '4']], ['[4*]CC[8*]', '[9*]n1cnc2c(N)ncnc21', ['8', '9']], ['[4*]C(C[8*])CP(=O)(O)O', '[16*]c1ccccc1', ['8', '16']]] |
CCSc1nn2c(=O)c(C#N)c(N)c(C#N)c2n1-c1ccccc1 | {
"ESOL (logS)": -4.7628948,
"LogP": 1.9227599999999998,
"Molecular Weight": 336.38000000000005,
"QED": 0.7311172956432759
} | C16H12N6OS | ['[4*]CC', '[11*]S[11*]', '[9*]n1c([14*])nn2c(=O)c(C#N)c(N)c(C#N)c12', '[16*]c1ccccc1'] | [['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nn2c(=O)c(C#N)c(N)c(C#N)c12', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nn2c(=O)c(C#N)c(N)c(C#N)c12', ['11', '14']]] |
CCN(CC)CCCNC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 | {
"ESOL (logS)": -12.382359600000001,
"LogP": 2.5248000000000017,
"Molecular Weight": 472.5380000000002,
"QED": 0.1374285865080728
} | C25H32N2O7 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc(O)c(O)c1', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C[8*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]'... |
COc1cc(OC)c2c(C)cc(NCCCN3CCOCC3)nc2c1 | {
"ESOL (logS)": -8.397357200000002,
"LogP": 2.6946200000000013,
"Molecular Weight": 345.44300000000015,
"QED": 0.7788966741057461
} | C19H27N3O3 | ['[3*]OC', '[14*]c1cc(C)c2c([16*])cc([16*])cc2n1', '[3*]OC', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[14*]c1cc(C)c2c([16*])cc([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1cc(C)c2c([16*])cc([16*])cc2n1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c2c([16*])cc([16*])cc2n1', ['5', '14']]] |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2CCC3 | {
"ESOL (logS)": -4.624694600000003,
"LogP": 3.0158200000000015,
"Molecular Weight": 420.4400000000002,
"QED": 0.4789868048662033
} | C24H21FN2O4 | ['CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2CCC3'] | [] |
C[C@]12CC[C@H](NC(=O)CBr)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | {
"ESOL (logS)": -7.327267000000004,
"LogP": 4.123100000000004,
"Molecular Weight": 494.4700000000004,
"QED": 0.4573532807399382
} | C25H36BrNO4 | ['[15*][C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1', '[5*]N[5*]', '[1*]C(=O)CBr'] | [['[1*]C(=O)CBr', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1', ['5', '15']]] |
COc1ccccc1/C=C/C(=O)NCCNC(=O)/C=C/c1ccccc1OC | {
"ESOL (logS)": -10.1403168,
"LogP": 2.6628000000000007,
"Molecular Weight": 380.4440000000001,
"QED": 0.5179917013196437
} | C22H24N2O4 | ['[3*]OC', '[7*]=Cc1ccccc1[16*]', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1ccccc1[16*]', '[1*]C(=O)C=[7*]', ['7', ... |
COC(=O)c1ccc2[nH]cc(-c3csc(NC(=N)NCc4ccccc4)n3)c2c1 | {
"ESOL (logS)": -8.1151107,
"LogP": 4.214470000000001,
"Molecular Weight": 405.4830000000001,
"QED": 0.22620469650429367
} | C21H19N5O2S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc2[nH]cc([16*])c2c1', '[14*]c1csc([14*])n1', '[5*]NC(=N)N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]NC(=N)N[5*]', ['4', '5']], ['[5*]NC(=N)N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cc([16*])c2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc2[nH]cc([16*])c2c1', ['14', '16... |
Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cccnn23)cc1 | {
"ESOL (logS)": -3.3421839999999996,
"LogP": 1.86032,
"Molecular Weight": 320.352,
"QED": 0.5377060945799853
} | C18H16N4O2 | ['[16*]c1ccc(C)cc1', '[14*]c1c2c(=O)n(C)c(=O)n(C)c2c2cccnn12'] | [['[14*]c1c2c(=O)n(C)c(=O)n(C)c2c2cccnn12', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Nc1cc(F)ccc1Sc1ccc2c(n1)CNC(=O)N2c1c(Cl)cccc1Cl | {
"ESOL (logS)": -7.904914200000002,
"LogP": 5.622200000000002,
"Molecular Weight": 435.31100000000015,
"QED": 0.5240395275287982
} | C19H13Cl2FN4OS | ['[16*]c1ccc(F)cc1N', '[11*]S[11*]', '[14*]c1ccc2c(n1)CNC(=O)N2c1c(Cl)cccc1Cl'] | [['[11*]S[11*]', '[14*]c1ccc2c(n1)CNC(=O)N2c1c(Cl)cccc1Cl', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc(F)cc1N', ['11', '16']]] |
Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2 | {
"ESOL (logS)": -5.0475636,
"LogP": 2.07652,
"Molecular Weight": 345.3800000000001,
"QED": 0.7407939853785583
} | C16H15N3O4S | ['[16*]c1ccccc1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
Cc1ccc(/C=C2\CS(=O)(=O)C/C(=C\c3ccc(C)cc3)C2=O)cc1 | {
"ESOL (logS)": -5.681023200000002,
"LogP": 3.767940000000003,
"Molecular Weight": 352.4550000000001,
"QED": 0.77328523244744
} | C21H20O3S | ['[7*]=Cc1ccc(C)cc1', '[7*]=C1CS(=O)(=O)CC(=[7*])C1=O', '[7*]=Cc1ccc(C)cc1'] | [['[7*]=Cc1ccc(C)cc1', '[7*]=C1CS(=O)(=O)CC(=[7*])C1=O', ['7', '7']], ['[7*]=C1CS(=O)(=O)CC(=[7*])C1=O', '[7*]=Cc1ccc(C)cc1', ['7', '7']]] |
CCC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2cc(OC)ccc2nc1O | {
"ESOL (logS)": -11.383055800000005,
"LogP": 4.3445000000000045,
"Molecular Weight": 452.58400000000023,
"QED": 0.40387184143503624
} | C23H28N6O2S | ['[8*]C(C)(C)CC', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[4*]C[8*]', '[16*]c1ccc2nc(O)c([16*])cc2c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2nc(O)c([16*])cc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]C(C)(C)CC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc... |
CCCCCCCCC1OC1C/C=C\CCCCCCC(=O)NS(C)(=O)=O | {
"ESOL (logS)": -17.6462736,
"LogP": 4.867100000000003,
"Molecular Weight": 401.6130000000001,
"QED": 0.21431262358825254
} | C21H39NO4S | ['[8*]CCCCCCCC', '[13*]C1OC1[13*]', '[7*]=CC[8*]', '[1*]C(=O)CCCCCCC=[7*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)CCCCCCC=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[7*]=CC[8*]', '[1*]C(=O)CCCCCCC=[7*]', ['7', '7']], ['[8*]CCCCCCCC', '[13*]C1OC1[13*]', ['8', '13']], ['[7*]=CC[8*]', '[13*]C1OC1[13*]', ['8', '13']]] |
O=C(Cn1[nH]c(=O)ccc1=O)Nc1ccc(O)cc1 | {
"ESOL (logS)": -3.076636399999999,
"LogP": -0.11910000000000076,
"Molecular Weight": 261.23699999999997,
"QED": 0.6698412155481358
} | C12H11N3O4 | ['[1*]C(=O)C[8*]', '[9*]n1[nH]c(=O)ccc1=O', '[5*]N[5*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1[nH]c(=O)ccc1=O', ['8', '9']]] |
O=C(O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 | {
"ESOL (logS)": -4.339764800000001,
"LogP": 3.211900000000001,
"Molecular Weight": 333.269,
"QED": 0.7424405608780499
} | C16H10F3N3O2 | ['[6*]C(=O)O', '[14*]c1cc2nc3c(c([14*])n2n1)CCc1ccccc1-3', '[8*]C(F)(F)F'] | [['[6*]C(=O)O', '[14*]c1cc2nc3c(c([14*])n2n1)CCc1ccccc1-3', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cc2nc3c(c([14*])n2n1)CCc1ccccc1-3', ['8', '14']]] |
Cc1ccc(N2CCC(Nc3ccc4c(c3)C(=O)NCC4)C2=O)cc1 | {
"ESOL (logS)": -5.383465000000001,
"LogP": 2.4983200000000005,
"Molecular Weight": 335.40700000000015,
"QED": 0.9058830540864087
} | C20H21N3O2 | ['[16*]c1ccc(C)cc1', '[10*]N1CCC([15*])C1=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)NCC2'] | [['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)NCC2', ['5', '16']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
O=C(Nc1cc[nH]n1)c1cc(N2CCCC2=O)ccc1Cl | {
"ESOL (logS)": -5.1579554,
"LogP": 2.4422000000000006,
"Molecular Weight": 304.73699999999997,
"QED": 0.9139314928879196
} | C14H13ClN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc[nH]n1', '[16*]c1ccc(Cl)c([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc(Cl)c([16*])c1', ['10', '16']]] |
CCOC(=O)c1c(NS(=O)(=O)c2cccc3ccccc23)sc2c1CCCC2 | {
"ESOL (logS)": -8.717611200000004,
"LogP": 4.757600000000004,
"Molecular Weight": 415.53600000000023,
"QED": 0.610104613360623
} | C21H21NO4S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCC2', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2ccccc12', ['5', '12']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCC2', ['6', '16']]] |
C#CC[C@H](C[C@H](N)C(=O)O)C(=O)O | {
"ESOL (logS)": -3.9849848000000008,
"LogP": -0.487499999999999,
"Molecular Weight": 185.179,
"QED": 0.5016987328317513
} | C8H11NO4 | ['C#CC[C@H](C[C@H](N)C(=O)O)C(=O)O'] | [] |
Cc1nccc2c1[nH]c1cc(OCCc3ccccc3)ccc12 | {
"ESOL (logS)": -7.403730000000002,
"LogP": 4.646020000000003,
"Molecular Weight": 302.377,
"QED": 0.5958085766310095
} | C20H18N2O | ['[16*]c1ccc2c(c1)[nH]c1c(C)nccc12', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)[nH]c1c(C)nccc12', ['3', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1 | {
"ESOL (logS)": -4.5746818000000005,
"LogP": 2.1078799999999998,
"Molecular Weight": 255.27700000000004,
"QED": 0.8514794594900699
} | C14H13N3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc(C#N)c(N)c1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cc(C#N)c(N)c1[14*]', ['6', '14']], ['[9*]n1cc(C#N)c(N)c1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
NC1CCN(CCc2cccc3c2CC(=O)N3)CC1 | {
"ESOL (logS)": -4.060472599999999,
"LogP": 1.146799999999999,
"Molecular Weight": 259.353,
"QED": 0.8557652273526757
} | C15H21N3O | ['[5*]N1CCC(N)CC1', '[4*]CC[8*]', '[16*]c1cccc2c1CC(=O)N2'] | [['[4*]CC[8*]', '[5*]N1CCC(N)CC1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cccc2c1CC(=O)N2', ['8', '16']]] |
Cc1cc2n(n1)CCC(=O)N2C(C)C(=O)NCCCc1ccccc1 | {
"ESOL (logS)": -7.362051,
"LogP": 2.06572,
"Molecular Weight": 340.4270000000001,
"QED": 0.8187329029643373
} | C19H24N4O2 | ['[1*]C(=O)C(C)N1C(=O)CCn2nc(C)cc21', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)N1C(=O)CCn2nc(C)cc21', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CCn2c(=O)c3cccnc3n(CC(=O)Nc3ccc(C)cc3C)c2=O)cc1OC | {
"ESOL (logS)": -10.131366000000003,
"LogP": 3.073640000000002,
"Molecular Weight": 488.5440000000003,
"QED": 0.40882301676250593
} | C27H28N4O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC[8*]', '[9*]n1c(=O)c2cccnc2n([9*])c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1C', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['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*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[8*]CC[8*]', '[9*]n1c(=O)c2cccnc2n([9*])c1=O', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2cccnc2n([9*])c1=O'... |
COCC(C)OC(=O)Cc1nc2ccc(C(C)C)cc2c(=O)[nH]1 | {
"ESOL (logS)": -7.2231856,
"LogP": 2.1671,
"Molecular Weight": 318.37300000000005,
"QED": 0.8255482555384145
} | C17H22N2O4 | ['[3*]OC', '[4*]CC([4*])C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1nc2ccc([16*])cc2c(=O)[nH]1', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[1*]C(=O)C[8*]', '[14*]c1nc2ccc([16*])cc2c(=O)[nH]1', ['8', '14']], ['[8*]C(C)C', '[14*]c1nc2ccc([16*])cc2c(=O)[nH]1', ['8', '16']]] |
COc1c(C2CCCN2C(=O)c2ccc3cc[nH]c3c2)c(C)nn1C | {
"ESOL (logS)": -5.8414518000000015,
"LogP": 3.1957200000000014,
"Molecular Weight": 338.4110000000001,
"QED": 0.7975541163569543
} | C19H22N4O2 | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1c([16*])c(C)nn1C', ['13', '16']]] |
N#CC(C(=O)c1ccsc1)c1nnc2n1CCCCC2 | {
"ESOL (logS)": -5.0497624000000005,
"LogP": 2.5560800000000006,
"Molecular Weight": 286.36000000000007,
"QED": 0.8128747865503239
} | C14H14N4OS | ['[6*]C(=O)C([8*])C#N', '[16*]c1ccsc1', '[14*]c1nnc2n1CCCCC2'] | [['[6*]C(=O)C([8*])C#N', '[16*]c1ccsc1', ['6', '16']], ['[6*]C(=O)C([8*])C#N', '[14*]c1nnc2n1CCCCC2', ['8', '14']]] |
CC(C)(NC(=O)NC(C)(C)c1ccncc1)c1ccncc1 | {
"ESOL (logS)": -6.176124000000001,
"LogP": 2.946200000000001,
"Molecular Weight": 298.39000000000004,
"QED": 0.9116659841797429
} | C17H22N4O | ['[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])(C)C', '[16*]c1ccncc1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[16*]c1ccncc1', ['8', '16']], ['[4*]C([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
CCN(CC)CCNCCCOc1ccc(-c2c(OC)ccc3[nH]c(=O)c4sccc4c23)cc1 | {
"ESOL (logS)": -14.390586200000001,
"LogP": 5.118700000000004,
"Molecular Weight": 479.6460000000002,
"QED": 0.2762296857952619
} | C27H33N3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc2[nH]c(=O)c3sccc3c2c1[16*]', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2[nH]c(=O)c3sccc3c2c1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]',... |
Cc1cnc(C(=O)Nc2ccc(Sc3nccn3C)cc2)cn1 | {
"ESOL (logS)": -6.196334000000001,
"LogP": 2.9220200000000007,
"Molecular Weight": 325.39700000000005,
"QED": 0.7982563248381748
} | C16H15N5OS | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[14*]c1nccn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CCN(CC1COc2ccccc2O1)C(=O)c1cc2ccccc2o1 | {
"ESOL (logS)": -6.980712000000002,
"LogP": 3.734900000000003,
"Molecular Weight": 337.37500000000006,
"QED": 0.727723713198283
} | C20H19NO4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1COc2ccccc2O1', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[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([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
CC(C)CCCNC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -6.3610062,
"LogP": 0.6395,
"Molecular Weight": 355.8260000000001,
"QED": 0.6077733356999693
} | C15H22ClN5O3 | ['[4*]CCCC(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(Cl)nc2c1c(=O)n(C)c(=O)n2C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(Cl)nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']]] |
CC(C)C(NC(=O)C1CC(=O)N(C)C1)c1nccn1C | {
"ESOL (logS)": -4.644178199999999,
"LogP": 0.7116999999999993,
"Molecular Weight": 278.356,
"QED": 0.8818287405086376
} | C14H22N4O2 | ['[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', '[14*]c1nccn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']], ['[4*]C([8*])C(C)C', '[14*]c1nccn1C', ['8', '14']]] |
O=C(NCCC1=c2ccccc2=[NH+]C1)C1=NN[C@@H]2N(CCN2c2ccccc2)C1=O | {
"ESOL (logS)": -4.0323592000000055,
"LogP": -2.3509999999999938,
"Molecular Weight": 403.4660000000002,
"QED": 0.5215170360063155
} | C22H23N6O2+ | ['[1*]C(=O)C1=NN[C@H]2N([5*])CCN2C1=O', '[5*]N[5*]', '[4*]CCC1=c2ccccc2=[NH+]C1', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=NN[C@H]2N([5*])CCN2C1=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=c2ccccc2=[NH+]C1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C1=NN[C@H]2N([5*])CCN2C1=O', '[16*]c1ccccc1', ['5', '16']]] |
O=C(/C=C/C1=Cc2c(ccc3ccccc23)OC1)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -7.878290000000003,
"LogP": 4.962900000000005,
"Molecular Weight": 357.36500000000007,
"QED": 0.28625080578679246
} | C22H15NO4 | ['[6*]C(=O)C=[7*]', '[7*]=CC1=Cc2c(ccc3ccccc23)OC1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=CC1=Cc2c(ccc3ccccc23)OC1', ['7', '7']]] |
CC(=O)Nc1ccc(C(=O)N2N=C(C)/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1 | {
"ESOL (logS)": -6.657613200000002,
"LogP": 2.9951000000000016,
"Molecular Weight": 392.3710000000001,
"QED": 0.3708886761739061
} | C20H16N4O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[7*]=C1C(=O)N([10*])N=C1C', '[7*]=Cc1cccc([N+](=O)[O-])c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[7*]=C1C(=O)N([10*])N=C1C', ['1', '10']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=C1C(=O)N([10*])N=C1C', '[7*]=Cc1cccc([N+](=O)[O-])c1', ['7', '7']]] |
COc1ccc(-n2cnc3c2N=C(O)C[C@H]3c2cccc(F)c2F)c(OC)c1 | {
"ESOL (logS)": -7.496813000000003,
"LogP": 4.291300000000003,
"Molecular Weight": 385.3700000000001,
"QED": 0.7274340261358404
} | C20H17F2N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1cnc2c1N=C(O)C[C@H]2c1cccc(F)c1F', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[9*]n1cnc2c1N=C(O)C[C@H]2c1cccc(F)c1F', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']]] |
O=C(NCCc1ccc(I)s1)N1CCC1 | {
"ESOL (logS)": -5.402042600000001,
"LogP": 2.3105,
"Molecular Weight": 336.1980000000001,
"QED": 0.8444821459520355
} | C10H13IN2OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccc(I)s1', '[5*]N1CCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccc(I)s1', ['8', '14']]] |
N#CC(NC(=O)c1cccc(C(N)=O)c1)c1cccc(Cl)c1 | {
"ESOL (logS)": -5.9483682,
"LogP": 2.43358,
"Molecular Weight": 313.744,
"QED": 0.9068935432708773
} | C16H12ClN3O2 | ['[4*]C([8*])C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[6*]C(N)=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C#N', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC(C)c1ccc(OC(C)(C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)cc1 | {
"ESOL (logS)": -13.557158800000003,
"LogP": 3.533400000000002,
"Molecular Weight": 495.6640000000003,
"QED": 0.4405802172296864
} | C29H41N3O4 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4... |
CCOc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 | {
"ESOL (logS)": -7.527040400000003,
"LogP": 4.206500000000004,
"Molecular Weight": 388.2170000000001,
"QED": 0.6804051198971893
} | C18H14BrNO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2cc(Br)ccc2oc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2cc(Br)ccc2oc1=O', ['6', '16']]] |
CCCCCCCCCn1cc2c(=O)[nH]cnc2n1 | {
"ESOL (logS)": -8.864839400000001,
"LogP": 2.8702000000000005,
"Molecular Weight": 262.357,
"QED": 0.7439216050042488
} | C14H22N4O | ['[8*]CCCCCCCCC', '[9*]n1cc2c(=O)[nH]cnc2n1'] | [['[8*]CCCCCCCCC', '[9*]n1cc2c(=O)[nH]cnc2n1', ['8', '9']]] |
C[C@H]1CCN(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c2ccccc2S1 | {
"ESOL (logS)": -6.919449800000002,
"LogP": 2.8949000000000025,
"Molecular Weight": 423.4940000000001,
"QED": 0.5582318834205129
} | C22H21N3O4S | ['[5*]N1CC[C@H](C)Sc2ccccc21', '[1*]C(=O)C[8*]', '[10*]N1C(=O)C(=O)N([10*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CC[C@H](C)Sc2ccccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)C(=O)N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)C(=O)N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(c1ccccn1)S(=O)(=O)c1ccccc1C#N | {
"ESOL (logS)": -4.6109447999999995,
"LogP": 1.7783799999999998,
"Molecular Weight": 273.317,
"QED": 0.8539538364019068
} | C13H11N3O2S | ['[5*]N([5*])C', '[14*]c1ccccn1', '[12*]S(=O)(=O)c1ccccc1C#N'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1C#N', ['5', '12']], ['[5*]N([5*])C', '[14*]c1ccccn1', ['5', '14']]] |
Oc1nc(SCc2ccc(Cl)cc2)nc2ccsc12 | {
"ESOL (logS)": -6.314491000000001,
"LogP": 4.342600000000002,
"Molecular Weight": 308.81500000000005,
"QED": 0.577206260757057
} | C13H9ClN2OS2 | ['[14*]c1nc(O)c2sccc2n1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(O)c2sccc2n1', ['11', '14']]] |
COc1ccc2c(ccn2CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(NC(=O)[C@H](Cc3ccc(CP(=O)(O)O)cc3)NC(C)=O)CCCCC2)c1 | {
"ESOL (logS)": -17.045139600000002,
"LogP": 1.7606000000000044,
"Molecular Weight": 726.7679999999999,
"QED": 0.07927090677812311
} | C35H47N6O9P | ['[3*]OC', '[9*]n1ccc2cc([16*])ccc21', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[8*]CP(=O)(O)O', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)[C@@H]([4*])CC(N)=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']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1ccc2cc([16*])ccc21', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])... |
CCCn1ccc2c(OCC(N)=O)cccc2c1=O | {
"ESOL (logS)": -5.6274446,
"LogP": 1.2755999999999998,
"Molecular Weight": 260.29299999999995,
"QED": 0.8794650937731897
} | C14H16N2O3 | ['[8*]CCC', '[9*]n1ccc2c([16*])cccc2c1=O', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[9*]n1ccc2c([16*])cccc2c1=O', ['3', '16']], ['[8*]CCC', '[9*]n1ccc2c([16*])cccc2c1=O', ['8', '9']]] |
CC(NCc1ccc2c(c1)OCO2)C(=O)N(C)Cc1ccccc1 | {
"ESOL (logS)": -7.5814151999999995,
"LogP": 2.5520000000000005,
"Molecular Weight": 326.39599999999996,
"QED": 0.8862596099479343
} | C19H22N2O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1cc2c(cc1CNC(=O)c1cccn1C)OC(C)C2 | {
"ESOL (logS)": -6.845823000000001,
"LogP": 2.677200000000001,
"Molecular Weight": 314.38500000000005,
"QED": 0.92295129608748
} | C18H22N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc2c(cc1[16*])OC(C)C2', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])OC(C)C2', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1cc2c(cc1[16*])OC(C)C2', ['8', '16']]] |
Cc1ccc(C2(C)CC(C)(C)N(C(=O)CSc3nnc(C)s3)c3ccccc32)cc1 | {
"ESOL (logS)": -8.817511000000003,
"LogP": 5.768540000000006,
"Molecular Weight": 437.6340000000001,
"QED": 0.4862993537506244
} | C24H27N3OS2 | ['[5*]N1c2ccccc2C(C)(c2ccc(C)cc2)CC1(C)C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc(C)s1'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2C(C)(c2ccc(C)cc2)CC1(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']]] |
O=C1CCCC(c2ccccc2OC(F)(F)F)N1Cc1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -9.643445600000003,
"LogP": 5.737600000000003,
"Molecular Weight": 433.34800000000007,
"QED": 0.5650221553270667
} | C20H17F6NO3 | ['[10*]N1C(=O)CCCC1[13*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[10*]N1C(=O)CCCC1[13*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1C(=O)CCCC1[13*]', '[16*]c1ccccc1[16*]', ['13', '16']]] |
CN(CC1CN(Cc2cccc(F)c2)CCO1)c1cccnn1 | {
"ESOL (logS)": -6.401883,
"LogP": 1.9528999999999994,
"Molecular Weight": 316.38,
"QED": 0.843270312333543
} | C17H21FN4O | ['[5*]N([5*])C', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[14*]c1cccnn1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cccnn1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(NCc1ccco1)NC1CCOC(c2ccccc2)C1 | {
"ESOL (logS)": -6.2216526000000005,
"LogP": 2.999100000000001,
"Molecular Weight": 300.358,
"QED": 0.9120713541567481
} | C17H20N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[13*]C1CC([15*])CCO1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*]C1CC([15*])CCO1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[13*]C1CC([15*])CCO1', '[16*]c1ccccc1', ['13', '16']]] |
CCCCCCCc1cc2ccc(F)cc2c2c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)n12 | {
"ESOL (logS)": -12.090196600000006,
"LogP": 5.104300000000005,
"Molecular Weight": 457.4980000000003,
"QED": 0.25243123605159534
} | C25H28FNO6 | ['[8*]CCCCCCC', '[14*]c1cc2ccc(F)cc2c2c([16*])c([16*])c([14*])n12', '[1*]C([6*])=O', '[3*]OC', '[1*]C([6*])=O', '[3*]OC', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1cc2ccc(F)cc2c2c([16*])c([16*])c([14*])n12', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc2ccc(F)cc2c2c([16*])c([16*])c([14*])n12', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1cc... |
O=C(NCCc1csc(-c2ccccc2)n1)N1CCCCC1 | {
"ESOL (logS)": -6.727043400000003,
"LogP": 3.5481000000000025,
"Molecular Weight": 315.44200000000023,
"QED": 0.9375850069101729
} | C17H21N3OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccccc1NC(=O)NNC(=O)CCC(=O)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -7.330440200000001,
"LogP": 3.0890200000000014,
"Molecular Weight": 361.348,
"QED": 0.5649017483467867
} | C18H17F2N3O3 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)NNC(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)NNC(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)NNC(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
CCOC(=O)CN(CC)S(=O)(=O)N1CCc2ccccc2C1 | {
"ESOL (logS)": -6.7797266,
"LogP": 1.1744999999999997,
"Molecular Weight": 326.41800000000006,
"QED": 0.7362498593101238
} | C15H22N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])S(=O)(=O)N1CCc2ccccc2C1', '[4*]CC'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])S(=O)(=O)N1CCc2ccccc2C1', ['4', '5']], ['[4*]CC', '[5*]N([5*])S(=O)(=O)N1CCc2ccccc2C1', ['4', '5']]] |
CCC12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O | {
"ESOL (logS)": -4.642115,
"LogP": 3.9434000000000027,
"Molecular Weight": 286.41499999999996,
"QED": 0.7923682530467089
} | C19H26O2 | ['[8*]CC', '[15*]C12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O'] | [['[8*]CC', '[15*]C12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O', ['8', '15']]] |
CSCc1cc(F)ccc1CNC(=O)C1CCOCC1 | {
"ESOL (logS)": -6.840694000000002,
"LogP": 2.7315000000000014,
"Molecular Weight": 297.3950000000001,
"QED": 0.9079511532298977
} | C15H20FNO2S | ['[11*]SC', '[4*]C[8*]', '[16*]c1ccc(F)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]SC', ['4', '11']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1[16*]', ['8', '16']]] |
O=C(Cc1cc(F)ccc1F)NCC1(c2ccc(F)cc2F)CC1 | {
"ESOL (logS)": -7.788464200000003,
"LogP": 3.6335000000000024,
"Molecular Weight": 337.3160000000001,
"QED": 0.829600142744747
} | C18H15F4NO | ['[1*]C(=O)C[8*]', '[16*]c1cc(F)ccc1F', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1F', ['15', '16']]] |
COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnnn2C2CC2)c1C | {
"ESOL (logS)": -7.177294400000001,
"LogP": 2.10304,
"Molecular Weight": 349.41600000000017,
"QED": 0.4837610021662139
} | C15H19N5O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[4*]C(C)C([6*])=O', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C(C)C([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]C(C)C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
Nc1ccc(C2NCCc3ccc(O)c(F)c32)cc1 | {
"ESOL (logS)": -3.2650532000000005,
"LogP": 2.3486000000000002,
"Molecular Weight": 258.296,
"QED": 0.6881036218287239
} | C15H15FN2O | ['Nc1ccc(C2NCCc3ccc(O)c(F)c32)cc1'] | [] |
CCOC(=O)C1=CN(c2cc(C)ccc2C)C=C(C(=O)OCC)C1c1ccccc1OCC | {
"ESOL (logS)": -11.427153600000004,
"LogP": 5.199940000000006,
"Molecular Weight": 449.54700000000025,
"QED": 0.5163197039931424
} | C27H31NO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[15*]', '[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[4*]CC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C1=... |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)c1cc(N=C=S)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@@H](CO)C(N)=O | {
"ESOL (logS)": -28.272566800000003,
"LogP": 1.2143000000000101,
"Molecular Weight": 1201.2189999999998,
"QED": 0.013298354550717253
} | C55H65N10O17PS | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OP(=O)(O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(N=C=S)cc... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=... |
CCNC(=O)Nc1ccccc1SCC(N)=O | {
"ESOL (logS)": -5.6000294,
"LogP": 1.4054000000000002,
"Molecular Weight": 253.32699999999997,
"QED": 0.6935107953665866
} | C11H15N3O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
COc1cc(-c2n[nH]c(=O)n2-c2ccc(F)cc2F)ccc1O | {
"ESOL (logS)": -4.9760554,
"LogP": 2.22,
"Molecular Weight": 319.26700000000005,
"QED": 0.7755745488575755
} | C15H11F2N3O3 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[9*]n1c([14*])n[nH]c1=O', '[16*]c1ccc(F)cc1F'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[9*]n1c([14*])n[nH]c1=O', '[16*]c1ccc(F)cc1F', ['9', '16']], ['[9*]n1c([14*])n[nH]c1=O', '[16*]c1ccc(O)c([16*])c1', ['14', '16']]] |
O=C(Nc1nncs1)c1ccc(-c2noc(C(F)(F)F)n2)cc1 | {
"ESOL (logS)": -5.449194800000001,
"LogP": 2.8592000000000004,
"Molecular Weight": 341.274,
"QED": 0.7871656733438288
} | C12H6F3N5O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)c1nnc(SCc2cccc(C(N)=O)c2)n1C | {
"ESOL (logS)": -6.412141400000001,
"LogP": 2.3297000000000008,
"Molecular Weight": 290.392,
"QED": 0.8576634099163607
} | C14H18N4OS | ['[8*]C(C)C', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(C)C', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']]] |
N#Cc1ccccc1OCC(=O)NCCCc1ccccc1 | {
"ESOL (logS)": -8.2732252,
"LogP": 2.6860800000000005,
"Molecular Weight": 294.3539999999999,
"QED": 0.7985878030423645
} | C18H18N2O2 | ['[16*]c1ccccc1C#N', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C#CCN(Cc1ccc2nc(NCC)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | {
"ESOL (logS)": -12.5428162,
"LogP": 2.4547999999999996,
"Molecular Weight": 505.53100000000023,
"QED": 0.2308813893993828
} | C26H27N5O6 | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nc(O)c2cc([16*])ccc2n1', '[5*]N[5*]', '[4*]CC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(CCC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C(CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(O)c2cc([16*])ccc2n1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccc([1... |
Cc1cc(C)n(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)n1 | {
"ESOL (logS)": -7.2301278,
"LogP": 1.9412399999999999,
"Molecular Weight": 342.4430000000001,
"QED": 0.815310638210417
} | C19H26N4O2 | ['[9*]n1nc(C)cc1C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1nc(C)cc1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cc(CN2CCNC(=O)C[C@@H]2c2ccccc2)c(C)o1 | {
"ESOL (logS)": -5.510566400000002,
"LogP": 2.959640000000001,
"Molecular Weight": 298.3860000000001,
"QED": 0.9473155112617487
} | C18H22N2O2 | ['[16*]c1cc(C)oc1C', '[4*]C[8*]', '[5*]N1CCNC(=O)C[C@@H]1[13*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCNC(=O)C[C@@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']], ['[5*]N1CCNC(=O)C[C@@H]1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1 | {
"ESOL (logS)": -5.1444278,
"LogP": 1.9157999999999993,
"Molecular Weight": 345.39900000000017,
"QED": 0.8395950000719117
} | C18H23N3O4 | ['[5*]N1CCC(C)CC1', '[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[10*]N1CCN([10*])C1=O', '[16*]c1ccc2c(c1)OCO2', ['10', '16']]] |
O=C(CSc1ncn[nH]1)Nc1ccccc1C(=O)NC1CC1 | {
"ESOL (logS)": -6.6191698,
"LogP": 1.4276999999999997,
"Molecular Weight": 317.37400000000014,
"QED": 0.699881465642678
} | C14H15N5O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncn[nH]1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[14*]c1ncn[nH]1', [... |
Cc1cccc(CNC(=O)c2cccc(NS(C)(=O)=O)c2C)c1 | {
"ESOL (logS)": -6.9121472000000015,
"LogP": 2.604940000000001,
"Molecular Weight": 332.4250000000001,
"QED": 0.883564100586963
} | C17H20N2O3S | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CCS(=O)(=O)NC(c1ccccc1)C1CCCC1 | {
"ESOL (logS)": -6.799878800000002,
"LogP": 2.8572000000000015,
"Molecular Weight": 267.394,
"QED": 0.8913548043011382
} | C14H21NO2S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CCCC1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C([8*])[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCNC(=O)c1cc2c(nc1N)CCC(C)C2 | {
"ESOL (logS)": -5.5511428,
"LogP": 2.3185000000000002,
"Molecular Weight": 261.36899999999997,
"QED": 0.8172670199765513
} | C15H23N3O | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2c(nc1N)CCC(C)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c(nc1N)CCC(C)C2', ['6', '16']]] |
Cn1ccc(NC(=O)c2nn(C)c3ccc(F)cc3c2=O)n1 | {
"ESOL (logS)": -3.3927342000000005,
"LogP": 1.0583999999999998,
"Molecular Weight": 301.28100000000006,
"QED": 0.7670390636741113
} | C14H12FN5O2 | ['[14*]c1ccn(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)c2ccc(F)cc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2ccc(F)cc2c1=O', ['6', '14']]] |
Cc1cc(CNCC2CCCCC2)c(C)n1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.806585800000004,
"LogP": 5.417440000000005,
"Molecular Weight": 330.903,
"QED": 0.7743931862001237
} | C20H27ClN2 | ['[9*]n1c(C)cc([16*])c1C', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '16']], ['[9*]n1c(C)cc([16*])c1C', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
O=C(CN1CCOC(c2ccccc2)C1)c1ccc2[nH]c(=O)[nH]c2c1 | {
"ESOL (logS)": -5.8265618,
"LogP": 2.1124,
"Molecular Weight": 337.379,
"QED": 0.714939860130249
} | C19H19N3O3 | ['[4*]CC([6*])=O', '[5*]N1CCOC([13*])C1', '[16*]c1ccccc1', '[16*]c1ccc2[nH]c(=O)[nH]c2c1'] | [['[4*]CC([6*])=O', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['6', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccccc1', ['13', '16']]] |
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1c(-c2ccccc2)noc1C | {
"ESOL (logS)": -8.075045600000003,
"LogP": 3.8527400000000025,
"Molecular Weight": 414.4870000000002,
"QED": 0.6597484135066564
} | C20H22N4O4S | ['[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[5*]N(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[14*]c1noc(C)c1[16*]', ['5', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1', ['14', '1... |
COC(=O)C1CCCC1NC(=O)Nc1nc(-c2cccnc2)cs1 | {
"ESOL (logS)": -6.100783400000001,
"LogP": 2.6683000000000012,
"Molecular Weight": 346.41200000000003,
"QED": 0.8303434105025286
} | C16H18N4O3S | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1CCCC1[15*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1[15*]', ['6', '15']], ['[14*]c1csc([14*])n1', '[16*]c1cccnc... |
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