smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(O)CCC/C=C/C[C@H]1[C@H](/C=N/Oc2ccc(F)cc2)C2CC1(c1ccc(-c3ccccc3)cc1)CO2 | {
"ESOL (logS)": -15.264157800000007,
"LogP": 7.031400000000008,
"Molecular Weight": 513.6090000000003,
"QED": 0.1293396384471178
} | C32H32FNO4 | ['[7*]=CCCCC(=O)O', '[7*]=CC[8*]', '[3*]O/N=C/[C@@H]1C2CC([15*])(CO2)[C@H]1[15*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]O/N=C/[C@@H]1C2CC([15*])(CO2)[C@H]1[15*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[7*]=CCCCC(=O)O', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[3*]O/N=C/[C@@H]1C2CC([15*])(CO2)[C@H]1[15*]', ['8', '15']], ['[3*]O/N=C/[C@@H]1C2CC([15*])(CO2)[C@H]1[15*]', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[16*]c1ccc([16*])cc1... |
Cc1csc(NC(=O)c2cccn(Cc3ccc(F)cc3)c2=O)n1 | {
"ESOL (logS)": -6.456314200000001,
"LogP": 3.052920000000001,
"Molecular Weight": 343.3830000000001,
"QED": 0.7917928969663486
} | C17H14FN3O2S | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc(OC(=O)c2cncc(Br)c2)c(C)c1 | {
"ESOL (logS)": -5.338674000000001,
"LogP": 3.6801400000000024,
"Molecular Weight": 306.15900000000005,
"QED": 0.627398639810878
} | C14H12BrNO2 | ['[16*]c1ccc(C)cc1C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cncc(Br)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cncc(Br)c1', ['6', '16']]] |
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)C[NH3+] | {
"ESOL (logS)": -3.9397608000000006,
"LogP": 1.2394000000000003,
"Molecular Weight": 360.47400000000016,
"QED": 0.7737599037109133
} | C21H30NO4+ | ['[15*][C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C', '[6*]C(=O)C[NH3+]'] | [['[6*]C(=O)C[NH3+]', '[15*][C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C', ['6', '15']]] |
Cc1ccc(S(=O)(=O)OCOS(=O)(=O)c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -7.5880064,
"LogP": 2.371740000000001,
"Molecular Weight": 356.42100000000005,
"QED": 0.5832831783139121
} | C15H16O6S2 | ['Cc1ccc(S(=O)(=O)OCOS(=O)(=O)c2ccc(C)cc2)cc1'] | [] |
CC(C)c1nc(CN2CCN(c3nccs3)C(C)C2)no1 | {
"ESOL (logS)": -5.730948600000001,
"LogP": 2.3602000000000007,
"Molecular Weight": 307.4230000000001,
"QED": 0.8640363369110504
} | C14H21N5OS | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])C(C)C1', '[14*]c1nccs1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])C(C)C1', ['4', '5']], ['[5*]N1CCN([5*])C(C)C1', '[14*]c1nccs1', ['5', '14']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccn2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C | {
"ESOL (logS)": -13.258758200000003,
"LogP": 3.1307000000000036,
"Molecular Weight": 854.9060000000001,
"QED": 0.13036020698706524
} | C46H50N2O14 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3([15*])[C@H]2[C@H]([15*])[C@]2(O)C[C@H]([15*])C(C)=C1C2(C)C', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccccn1', '[3*]O[3*]', '[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3([15*])[C@H]2[C@H]([15*])[... |
CC1CN(Cc2ccccc2NC(N)=O)CC(C)O1 | {
"ESOL (logS)": -4.488146199999999,
"LogP": 1.7864,
"Molecular Weight": 263.34099999999995,
"QED": 0.8732613965113626
} | C14H21N3O2 | ['[5*]N1CC(C)OC(C)C1', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCCCn1ncc(-c2cc(F)ccc2F)c(CC#N)c1=O | {
"ESOL (logS)": -7.080982800000001,
"LogP": 3.054680000000002,
"Molecular Weight": 303.312,
"QED": 0.8526650230203208
} | C16H15F2N3O | ['[8*]CCCC', '[9*]n1ncc([16*])c([16*])c1=O', '[16*]c1cc(F)ccc1F', '[8*]CC#N'] | [['[8*]CCCC', '[9*]n1ncc([16*])c([16*])c1=O', ['8', '9']], ['[8*]CC#N', '[9*]n1ncc([16*])c([16*])c1=O', ['8', '16']], ['[9*]n1ncc([16*])c([16*])c1=O', '[16*]c1cc(F)ccc1F', ['16', '16']]] |
N=C(N)c1ccc(OCCCCCOc2ccccc2)cc1 | {
"ESOL (logS)": -10.287218300000001,
"LogP": 3.5987700000000027,
"Molecular Weight": 298.38599999999997,
"QED": 0.4220495773164522
} | C18H22N2O2 | ['[16*]c1ccc(C(=N)N)cc1', '[3*]O[3*]', '[4*]CCCCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
COc1ccc2c(c1)[n+]([O-])c(-c1ccc(C)cc1)c(N)[n+]2[O-] | {
"ESOL (logS)": -3.8872234000000003,
"LogP": 1.67282,
"Molecular Weight": 297.314,
"QED": 0.5753338424325267
} | C16H15N3O3 | ['[3*]OC', '[14*]c1c(N)[n+]([O-])c2ccc([16*])cc2[n+]1[O-]', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[14*]c1c(N)[n+]([O-])c2ccc([16*])cc2[n+]1[O-]', ['3', '16']], ['[14*]c1c(N)[n+]([O-])c2ccc([16*])cc2[n+]1[O-]', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COC(=O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 | {
"ESOL (logS)": -9.306270600000001,
"LogP": 5.243300000000002,
"Molecular Weight": 482.4180000000001,
"QED": 0.3367408795397383
} | C24H17F3N4O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2[nH]1', '[6*]C([6*])=O', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2[nH]1', ['6', '16']], ['[6*]C([6*])=... |
COc1ccc(Cn2cc(-c3ccc(C(N)=O)c(Cl)c3)cn2)cc1 | {
"ESOL (logS)": -7.445506600000001,
"LogP": 3.359300000000001,
"Molecular Weight": 341.798,
"QED": 0.7731721914412899
} | C18H16ClN3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccc([16*])c(Cl)c1', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccc([16*])c(Cl)c1', ['16', '16']]] |
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccccc1F | {
"ESOL (logS)": -7.227156600000001,
"LogP": 2.1056,
"Molecular Weight": 476.55300000000017,
"QED": 0.6835600433892636
} | C23H33FN6O4 | ['[10*]N1C[C@H](C)[C@@H]([13*])OCc2cn(nn2)CCCC1=O', '[8*][C@@H](C)CO', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[8*][C@@H](C)CO', '[10*]N1C[C@H](C)[C@@H]([13*])OCc2cn(nn2)CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[10*]N1C[C@H](C)[C@@H]([13*])OCc2cn(nn2... |
CNC(=O)c1cccc(CNC(=O)c2cccc(OCC(F)F)n2)c1 | {
"ESOL (logS)": -8.0594024,
"LogP": 2.0151000000000003,
"Molecular Weight": 349.33700000000005,
"QED": 0.8013786170107683
} | C17H17F2N3O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6... |
C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(OCc2ccccc2)c1 | {
"ESOL (logS)": -13.186485600000005,
"LogP": 4.339500000000004,
"Molecular Weight": 494.61300000000017,
"QED": 0.2683145897637202
} | C27H30N2O5S | ['[4*][C@H](C)C[8*]', '[16*]c1c[nH]c2c([16*])cccc12', '[3*]OS(C)(=O)=O', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OS(C)(=O)=O', '[16*]c1c[nH]c2c([16*])cccc12', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*][C@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C)C[8*]', '[16*]c1c[nH]c2c([16*])cccc12', ['8', '16'... |
Cc1cc(NC(=O)NCCOc2ccc(Cl)cc2)no1 | {
"ESOL (logS)": -6.764760800000001,
"LogP": 2.836920000000001,
"Molecular Weight": 295.726,
"QED": 0.8316716524998605
} | C13H14ClN3O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']]] |
NCCCNc1ccc(O)cc1[N+](=O)[O-] | {
"ESOL (logS)": -4.9900632,
"LogP": 1.0610999999999997,
"Molecular Weight": 211.22099999999998,
"QED": 0.2923581690220624
} | C9H13N3O3 | ['[4*]CCCN', '[5*]N[5*]', '[16*]c1ccc(O)cc1[N+](=O)[O-]'] | [['[4*]CCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1[N+](=O)[O-]', ['5', '16']]] |
Cc1ccc(C(=O)N2CCN(c3ncccc3C#N)CC2)c(=O)[nH]1 | {
"ESOL (logS)": -3.5036192000000006,
"LogP": 0.9123999999999999,
"Molecular Weight": 323.3560000000001,
"QED": 0.8865849945530612
} | C17H17N5O2 | ['[16*]c1ccc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)[nH]c1=O', ['6', '16']]] |
Brc1c[nH]c(-c2nc(-c3ccsc3)no2)c1 | {
"ESOL (logS)": -5.066214800000001,
"LogP": 3.5557000000000007,
"Molecular Weight": 296.149,
"QED": 0.7863967091304688
} | C10H6BrN3OS | ['[14*]c1cc(Br)c[nH]1', '[14*]c1noc([14*])n1', '[16*]c1ccsc1'] | [['[14*]c1cc(Br)c[nH]1', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccsc1', ['14', '16']]] |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCOCC3)c(F)c1)C2 | {
"ESOL (logS)": -6.4570560000000015,
"LogP": 1.7448000000000001,
"Molecular Weight": 378.36000000000024,
"QED": 0.5780262504973127
} | C17H19FN4O5 | ['[15*][C@@H]1COc2nc([N+](=O)[O-])cn2C1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1COc2nc([N+](=O)[O-])cn2C1', ['3', '15']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@H](C)Nc3ccccc3)ccc21 | {
"ESOL (logS)": -7.2460732,
"LogP": 1.9400999999999993,
"Molecular Weight": 366.42100000000005,
"QED": 0.5810720471789936
} | C20H22N4O3 | ['[8*]CC', '[9*]n1c(=O)c(=O)[nH]c2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@@H]([4*])C', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(=O)c(=O)[nH]c2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1c(=O)c(=O)[nH]c2cc([16*])ccc21', ['8', '9'... |
CCOC(=O)N1CCC(C(=O)Nc2nnc(SCC)s2)CC1 | {
"ESOL (logS)": -6.695637400000001,
"LogP": 2.4571000000000005,
"Molecular Weight": 344.46200000000016,
"QED": 0.6523070738428572
} | C13H20N4O3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]CC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '1... |
O=C(Cc1coc2ccc(F)cc12)Oc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.506406800000001,
"LogP": 4.373400000000003,
"Molecular Weight": 304.70399999999995,
"QED": 0.5324901833093986
} | C16H10ClFO3 | ['[1*]C(=O)C[8*]', '[16*]c1coc2ccc(F)cc12', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1coc2ccc(F)cc12', ['8', '16']]] |
CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@H](CCCN)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CNCC[C@H]1N | {
"ESOL (logS)": -22.837315600000004,
"LogP": 1.0749000000000062,
"Molecular Weight": 829.0529999999998,
"QED": 0.06630627611451856
} | C42H68N8O9 | ['[1*]C(=O)C[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*][C@@H](CCC(=O)O)CC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CCCC[C@H]1[15*]', '[5*]N[5*]', '[1*]C(=O)C[C@@H]([4*])CCCN', '[5*]N[5*]', '[1*]C(=O)C[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CNCC[C@H]1N'] | [['[1*]C(=O)C[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@@H]([4*])CCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']]... |
CCCCc1nc(N2CCCC2)c2sccc2n1 | {
"ESOL (logS)": -6.446125800000002,
"LogP": 3.6341000000000028,
"Molecular Weight": 261.39399999999995,
"QED": 0.8411889025110805
} | C14H19N3S | ['[8*]CCCC', '[14*]c1nc([14*])c2sccc2n1', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[14*]c1nc([14*])c2sccc2n1', ['5', '14']], ['[8*]CCCC', '[14*]c1nc([14*])c2sccc2n1', ['8', '14']]] |
CCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCN1CCCNCCNCCCNCC1)C2=O | {
"ESOL (logS)": -14.307504800000004,
"LogP": 4.462900000000003,
"Molecular Weight": 564.8190000000004,
"QED": 0.2236130051529444
} | C33H52N6O2 | ['[4*]CCCCCCCC', '[5*]N[5*]', '[10*]N1C(=O)c2cccc3c([16*])ccc(c23)C1=O', '[4*]CCC[8*]', '[5*]N1CCCNCCNCCCNCC1'] | [['[4*]CCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N1CCCNCCNCCCNCC1', ['4', '5']], ['[5*]N[5*]', '[10*]N1C(=O)c2cccc3c([16*])ccc(c23)C1=O', ['5', '16']], ['[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3c([16*])ccc(c23)C1=O', ['8', '10']]] |
CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2C | {
"ESOL (logS)": -3.0747394000000003,
"LogP": 1.7739,
"Molecular Weight": 275.352,
"QED": 0.8482399591613494
} | C15H21N3O2 | ['[5*]NC', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc2c(c1)[C@@]1(C)CCN(C)C1N2C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)[C@@]1(C)CCN(C)C1N2C', ['3', '16']]] |
CC(C)(C)N(CC(N)=O)Cc1ccc(C#N)cc1Br | {
"ESOL (logS)": -6.062321799999999,
"LogP": 2.40658,
"Molecular Weight": 324.222,
"QED": 0.9244523582440823
} | C14H18BrN3O | ['[4*]C(C)(C)C', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1Br'] | [['[4*]C(C)(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1Br', ['8', '16']]] |
Cc1cc(C)nc(CN(C)C(=O)c2ccc3c(c2)ncn3C)c1 | {
"ESOL (logS)": -5.508111200000001,
"LogP": 2.8573400000000015,
"Molecular Weight": 308.38500000000005,
"QED": 0.7473704963259539
} | C18H20N4O | ['[14*]c1cc(C)cc(C)n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)ncn2C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)ncn2C', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(C)cc(C)n1', ['8', '14']]] |
Clc1cc(Cl)cc(COC[C@H](c2ccccc2)N2CCNCC2)c1 | {
"ESOL (logS)": -8.899479800000002,
"LogP": 4.156500000000004,
"Molecular Weight": 365.30400000000014,
"QED": 0.8322050242223038
} | C19H22Cl2N2O | ['[16*]c1cc(Cl)cc(Cl)c1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[C@@H]([4*])[8*]', '[16*]c1ccccc1', '[5*]N1CCNCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])[8*]', ['3', '4']], ['[4*]C[C@@H]([4*])[8*]', '[5*]N1CCNCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(Cl)cc(Cl)c1', ['8', '16']], ['[4*]C[C@@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C(CC)N(C)C | {
"ESOL (logS)": -13.202657800000004,
"LogP": 5.493900000000005,
"Molecular Weight": 477.9840000000002,
"QED": 0.45803482612861485
} | C20H27ClF3N5OS | ['[8*]CCCC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F', '[4*]C([8*])CC', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N(C)C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[8*]CCCC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[4*]C([8*])CC', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]C(F)(F)F... |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O | {
"ESOL (logS)": -19.677013799999994,
"LogP": -2.1320000000000032,
"Molecular Weight": 753.8989999999999,
"QED": 0.04795408382924651
} | C34H59N9O10 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[4*][C@@H](CC(N)=O)C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCC[C@H]1[13*]', ['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*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]'... |
CCCC(=O)N1CCCC(C(=O)Nc2cccc(Cl)c2)C1 | {
"ESOL (logS)": -6.606451800000002,
"LogP": 3.3172000000000015,
"Molecular Weight": 308.8090000000001,
"QED": 0.9273511239215586
} | C16H21ClN2O2 | ['[1*]C(=O)CCC', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)CCC', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CCc1sc(C(=O)N2C(C)COCC2C)cc1C | {
"ESOL (logS)": -4.586884400000001,
"LogP": 2.8683200000000015,
"Molecular Weight": 267.39399999999995,
"QED": 0.8243517458976488
} | C14H21NO2S | ['[8*]CC', '[14*]c1cc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N1C(C)COCC1C'] | [['[1*]C([6*])=O', '[5*]N1C(C)COCC1C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([14*])s1', ['6', '14']], ['[8*]CC', '[14*]c1cc(C)c([14*])s1', ['8', '14']]] |
CN(C)c1cc(C(=O)N2CCC(c3cc4ccccc4[nH]3)CC2)ccn1 | {
"ESOL (logS)": -6.255071000000001,
"LogP": 3.6487000000000025,
"Molecular Weight": 348.4500000000001,
"QED": 0.7859786853166607
} | C21H24N4O | ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[14*]c1cc2ccccc2[nH]1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COc1ccccc1NC(=O)c1cnn2ncccc12 | {
"ESOL (logS)": -4.5811372,
"LogP": 1.9901999999999997,
"Molecular Weight": 268.276,
"QED": 0.788377351284687
} | C14H12N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2ncccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn2ncccc12', ['6', '16']]] |
N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccccn2)cc1 | {
"ESOL (logS)": -9.038178900000002,
"LogP": 2.6278700000000006,
"Molecular Weight": 455.5840000000002,
"QED": 0.6675480656692392
} | C23H29N5O3S | ['[5*]N1CCN([5*])C1=N', '[15*]C1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])C1=N', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N1CCN([5*])C1=N', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]CC[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']... |
CC(C)(C[NH3+])NC(=O)[C@]1(C)CCCO1 | {
"ESOL (logS)": -2.850084,
"LogP": -0.30779999999999874,
"Molecular Weight": 201.28999999999994,
"QED": 0.6576773843404953
} | C10H21N2O2+ | ['[4*]C(C)(C)C[NH3+]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@]1(C)CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C[NH3+]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@]1(C)CCCO1', ['6', '13']]] |
O=C(Nc1ccccc1-c1nnc(SCc2ccccc2)o1)c1ccccc1 | {
"ESOL (logS)": -9.613432800000002,
"LogP": 5.281200000000004,
"Molecular Weight": 387.46400000000006,
"QED": 0.45588828255679015
} | C22H17N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cc... |
O=C(O)C(Cc1ccc(OCCOc2ccc3c(c2)CCCC3)cc1)C(=O)O | {
"ESOL (logS)": -10.598646600000002,
"LogP": 3.3511000000000015,
"Molecular Weight": 384.42800000000017,
"QED": 0.5087162332457184
} | C22H24O6 | ['[8*]CC(C(=O)O)C(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCCC2'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCCC2', ['3', '16']], ['[8*]CC(C(=O)O)C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(OC)c(CNC(=O)N2CCCCCC2)c(OC)c1 | {
"ESOL (logS)": -6.971651000000001,
"LogP": 2.798000000000001,
"Molecular Weight": 322.40500000000003,
"QED": 0.9053975304862232
} | C17H26N2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCCCC1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']]... |
COc1cc2ncn3c(=O)n(CC(=O)OC(C)C)nc3c2cc1OC | {
"ESOL (logS)": -5.7315166,
"LogP": 1.0129999999999997,
"Molecular Weight": 346.3430000000001,
"QED": 0.6361079708244223
} | C16H18N4O5 | ['[3*]OC', '[9*]n1nc2c3cc([16*])c([16*])cc3ncn2c1=O', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]C(C)C', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[9*]n1nc2c3cc([16*])c([16*])cc3ncn2c1=O', ['3', '16']], ['[3*]OC', '[9*]n1nc2c3cc([16*])c([16*])cc3ncn2c1=O', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2c3cc([16*])c([16*])cc3ncn2c1=O', ['8', '9']]] |
CC(NC(=O)c1ccc2c(c1)NC(=O)CCS2)c1ccc(F)cc1 | {
"ESOL (logS)": -6.2284782000000005,
"LogP": 3.751000000000002,
"Molecular Weight": 344.411,
"QED": 0.8914385270794658
} | C18H17FN2O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CCS2', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CCS2', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCCS(=O)(=O)NCc1noc(-c2ccccc2C)n1 | {
"ESOL (logS)": -7.9688718000000005,
"LogP": 2.26452,
"Molecular Weight": 309.391,
"QED": 0.8476781953112225
} | C14H19N3O3S | ['[12*]S(=O)(=O)CCCC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1C', ['14', '16']]] |
CN(C)C(=O)c1cccc(/N=c2/c(N(C)c3ccccc3)c(O)c2=O)c1O | {
"ESOL (logS)": -5.819902800000001,
"LogP": 2.0357000000000003,
"Molecular Weight": 365.38900000000007,
"QED": 0.7379371735314753
} | C20H19N3O4 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc(/N=c2/c([16*])c(O)c2=O)c1O', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1cccc(/N=c2/c([16*])c(O)c2=O)c1O', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(/N=c2/c([16*])c(O)c2=O)c1O', ['6', '16']]] |
O[C@H](CN1CC(Cc2cccc(OC(F)(F)F)c2)(c2cccc(Cl)c2)c2ccccc21)C(F)(F)F | {
"ESOL (logS)": -11.316140200000003,
"LogP": 6.5106000000000055,
"Molecular Weight": 515.8810000000001,
"QED": 0.3798635239032851
} | C25H20ClF6NO2 | ['[4*]C[C@@H](O)C(F)(F)F', '[5*]N1CC(C[8*])(c2cccc(Cl)c2)c2ccccc21', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[C@@H](O)C(F)(F)F', '[5*]N1CC(C[8*])(c2cccc(Cl)c2)c2ccccc21', ['4', '5']], ['[5*]N1CC(C[8*])(c2cccc(Cl)c2)c2ccccc21', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=c1c(C(Nc2ccccc2I)c2nnnn2C2CCCCC2)coc2ccccc12 | {
"ESOL (logS)": -9.488873200000004,
"LogP": 5.090800000000004,
"Molecular Weight": 527.3660000000003,
"QED": 0.3642475106393716
} | C23H22IN5O2 | ['[16*]c1coc2ccccc2c1=O', '[4*]C([8*])[8*]', '[5*]N[5*]', '[16*]c1ccccc1I', '[9*]n1nnnc1[14*]', '[15*]C1CCCCC1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1I', ['5', '16']], ['[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1coc2ccccc2c1=O', ['8', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', ['9', '15']]] |
CCc1noc(CNc2cccc(OCC3CCCO3)c2)n1 | {
"ESOL (logS)": -8.204041400000001,
"LogP": 2.8019000000000007,
"Molecular Weight": 303.362,
"QED": 0.8479331192723256
} | C16H21N3O3 | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', ... |
Cc1cccc(Cn2c(-c3cccnc3O)nc3ccccc32)c1 | {
"ESOL (logS)": -6.306521800000001,
"LogP": 4.160620000000002,
"Molecular Weight": 315.3760000000001,
"QED": 0.6173772181738489
} | C20H17N3O | ['[16*]c1cccc(C)c1', '[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', '[16*]c1cccnc1O'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[9*]n1c([14*])nc2ccccc21', '[16*]c1cccnc1O', ['14', '16']]] |
CCCCn1c2c(cc(-c3nnc(NC)s3)c1=O)CCC2 | {
"ESOL (logS)": -6.664696800000002,
"LogP": 2.697300000000001,
"Molecular Weight": 304.41900000000015,
"QED": 0.9223995347200598
} | C15H20N4OS | ['[8*]CCCC', '[9*]n1c2c(cc([16*])c1=O)CCC2', '[14*]c1nnc([14*])s1', '[5*]NC'] | [['[5*]NC', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CCCC', '[9*]n1c2c(cc([16*])c1=O)CCC2', ['8', '9']], ['[14*]c1nnc([14*])s1', '[9*]n1c2c(cc([16*])c1=O)CCC2', ['14', '16']]] |
O=C(CC1CCCC1)N1CCN(S(=O)(=O)C2CC2)CC1 | {
"ESOL (logS)": -5.2225818,
"LogP": 1.2031,
"Molecular Weight": 300.42400000000015,
"QED": 0.783770734928524
} | C14H24N2O3S | ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
O=S(=O)(NCCn1ccc(-c2cccs2)n1)C1CC1 | {
"ESOL (logS)": -6.794753,
"LogP": 1.6934,
"Molecular Weight": 297.40500000000014,
"QED": 0.8822874833878338
} | C12H15N3O2S2 | ['[12*]S(=O)(=O)C1CC1', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ccc([14*])n1', '[14*]c1cccs1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[9*]n1ccc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
CNC(=O)c1cccc(-c2ccc3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)c1 | {
"ESOL (logS)": -6.262721800000001,
"LogP": 4.491800000000002,
"Molecular Weight": 383.369,
"QED": 0.6850361417416779
} | C22H16F3NO2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2', ['16', '16']]] |
COC(=O)Cn1cc(NC(=O)CCc2nc(C)no2)cn1 | {
"ESOL (logS)": -5.705211199999999,
"LogP": 0.31881999999999966,
"Molecular Weight": 293.283,
"QED": 0.7629379670162181
} | C12H15N5O4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc(C)no1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
CCCOc1cc(C)ccc1NC(=O)CSc1ccncc1 | {
"ESOL (logS)": -9.1149018,
"LogP": 3.909620000000002,
"Molecular Weight": 316.426,
"QED": 0.7869111364638394
} | C17H20N2O2S | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccncc1', ['11', '16']]] |
C/C(=C/C[C@@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O1 | {
"ESOL (logS)": -11.168287200000005,
"LogP": 5.988800000000007,
"Molecular Weight": 587.6360000000001,
"QED": 0.29389159393648095
} | C30H51BrO6 | ['[7*]=C(C)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O1', '[7*]=CC[C@H]([8*])O', '[13*][C@H]1CC[C@]([13*])(C)O1', '[8*]C(C)(C)O'] | [['[7*]=C(C)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O1', '[7*]=CC[C@H]([8*])O', ['7', '7']], ['[7*]=CC[C@H]([8*])O', '[13*][C@H]1CC[C@]([13*])(C)O1', ['8', '13']], ['[8*]C(C)(C)O', '[13*][C@H]1CC[C@]([13*])(C)O1', ['8', '13']]] |
O=C(NCc1cccc(F)c1)c1ccc(-c2ccco2)o1 | {
"ESOL (logS)": -6.578179800000001,
"LogP": 3.6087000000000025,
"Molecular Weight": 285.274,
"QED": 0.7963349814391848
} | C16H12FNO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[14*]c1ccc([14*])o1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[14*]c1ccc([14*])o1', '[14*]c1ccco1', ['14', '14']]] |
O=C1OC(COc2ccc(Br)cc2)CN1c1ccccc1 | {
"ESOL (logS)": -7.188394200000001,
"LogP": 3.8533000000000026,
"Molecular Weight": 348.196,
"QED": 0.8424668189365534
} | C16H14BrNO3 | ['[10*]N1CC([13*])OC1=O', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[4*]C[8*]', '[10*]N1CC([13*])OC1=O', ['8', '13']], ['[10*]N1CC([13*])OC1=O', '[16*]c1ccccc1', ['10', '16']]] |
COc1ccc(C2=Nn3c(C)nnc3-c3ccccc3C2)cc1OC | {
"ESOL (logS)": -5.677058400000002,
"LogP": 3.079220000000001,
"Molecular Weight": 334.37900000000013,
"QED": 0.7383651248849371
} | C19H18N4O2 | ['[3*]OC', '[16*]c1ccc(C2=Nn3c(C)nnc3-c3ccccc3C2)cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(C2=Nn3c(C)nnc3-c3ccccc3C2)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C2=Nn3c(C)nnc3-c3ccccc3C2)cc1[16*]', ['3', '16']]] |
Fc1ccc2c(c1)CC/C2=C/c1cccnc1 | {
"ESOL (logS)": -4.246374200000002,
"LogP": 3.707500000000003,
"Molecular Weight": 225.26600000000002,
"QED": 0.7206096880402029
} | C15H12FN | ['[7*]=C1CCc2cc(F)ccc21', '[7*]=Cc1cccnc1'] | [['[7*]=C1CCc2cc(F)ccc21', '[7*]=Cc1cccnc1', ['7', '7']]] |
O=C(Cc1nc2ccccc2c(=O)[nH]1)Nc1cccc2ccccc12 | {
"ESOL (logS)": -5.8242508000000015,
"LogP": 3.257500000000001,
"Molecular Weight": 329.3590000000001,
"QED": 0.6056689718296098
} | C20H15N3O2 | ['[1*]C(=O)C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']]] |
CCCOc1cccc(-c2cc(CC#N)c(=O)n(CC)n2)c1 | {
"ESOL (logS)": -7.54822,
"LogP": 2.7850800000000007,
"Molecular Weight": 297.35799999999995,
"QED": 0.8218805107057683
} | C17H19N3O2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[9*]n1nc([14*])cc([16*])c1=O', '[8*]CC#N', '[8*]CC'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CC', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '9']], ['[8*]CC#N', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '16']], ['[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1cccc([16*])c1', ['14', '16']]] |
NS(=O)(=O)Cc1ccc(CNC(=O)c2ccncc2)cc1 | {
"ESOL (logS)": -5.541288799999999,
"LogP": 0.8000999999999991,
"Molecular Weight": 305.359,
"QED": 0.8525460385636584
} | C14H15N3O3S | ['[8*]CS(N)(=O)=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[8*]CS(N)(=O)=O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC1=C(C(N)=O)C(c2ccc(Br)cc2)n2nc(CCCO)nc2N1 | {
"ESOL (logS)": -6.474004400000002,
"LogP": 1.7397,
"Molecular Weight": 392.2570000000002,
"QED": 0.7189416706204811
} | C16H18BrN5O2 | ['[14*]c1nc2n(n1)C(c1ccc(Br)cc1)C(C(N)=O)=C(C)N2', '[8*]CCCO'] | [['[8*]CCCO', '[14*]c1nc2n(n1)C(c1ccc(Br)cc1)C(C(N)=O)=C(C)N2', ['8', '14']]] |
O=C(COc1ccccc1F)NCCSc1ccccc1 | {
"ESOL (logS)": -8.6105088,
"LogP": 3.1130000000000013,
"Molecular Weight": 305.37399999999997,
"QED": 0.6307932881659807
} | C16H16FNO2S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[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*]c1ccccc1F', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CC(=O)NCCCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1 | {
"ESOL (logS)": -11.266799400000002,
"LogP": 3.3378000000000014,
"Molecular Weight": 427.41700000000014,
"QED": 0.2148256637655381
} | C20H21N5O6 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CCCCC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c2nonc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c2nonc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(... |
O=C(Nc1cc2ncncc2cc1OCc1cccc(F)c1)Nc1cccc2ccccc12 | {
"ESOL (logS)": -9.733877400000003,
"LogP": 6.145100000000004,
"Molecular Weight": 438.4620000000001,
"QED": 0.34531920283267686
} | C26H19FN4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc2cncnc2cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2cncnc2cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc2cncnc2cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(F... |
Nc1c(NCc2cccnc2)ncnc1Oc1ccccc1 | {
"ESOL (logS)": -6.631312000000001,
"LogP": 2.858200000000001,
"Molecular Weight": 293.33,
"QED": 0.7519807846386025
} | C16H15N5O | ['[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[14*]c1ncnc([14*])c1N', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1ccc(NC(=O)c2ccc3ccccc3n2)cc1S(C)(=O)=O | {
"ESOL (logS)": -5.855887400000001,
"LogP": 3.199020000000001,
"Molecular Weight": 340.4040000000001,
"QED": 0.794228771807621
} | C18H16N2O3S | ['[16*]c1ccc(C)c(S(C)(=O)=O)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']]] |
CCCCN1C(S)=NC[C@@H]1Cc1ccc(O)cc1 | {
"ESOL (logS)": -6.553266800000001,
"LogP": 2.7048000000000014,
"Molecular Weight": 264.39399999999995,
"QED": 0.8021853321746919
} | C14H20N2OS | ['[4*]CCCC', '[5*]N1C(S)=NC[C@@H]1[13*]', '[8*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[4*]CCCC', '[5*]N1C(S)=NC[C@@H]1[13*]', ['4', '5']], ['[8*]C[8*]', '[5*]N1C(S)=NC[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
O=C1CC(c2cccs2)Cc2[nH]c(=O)c(C(=O)NC3CCCC3)cc21 | {
"ESOL (logS)": -5.777516400000001,
"LogP": 3.0215000000000014,
"Molecular Weight": 356.4470000000001,
"QED": 0.8871416869145756
} | C19H20N2O3S | ['[15*]C1CC(=O)c2cc([16*])c(=O)[nH]c2C1', '[14*]c1cccs1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC(=O)c2cc([16*])c(=O)[nH]c2C1', ['6', '16']], ['[14*]c1cccs1', '[15*]C1CC(=O)c2cc([16*])c(=O)[nH]c2C1', ['14', '15']]] |
CN(C)c1cccc(NC(=O)c2snc(C#N)c2N)c1 | {
"ESOL (logS)": -4.5201839999999995,
"LogP": 1.9152799999999996,
"Molecular Weight": 287.348,
"QED": 0.898814730291313
} | C13H13N5OS | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1snc(C#N)c1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1snc(C#N)c1N', ['6', '14']]] |
CCCCn1c(=O)c(NC(=O)C2CCCC2)c2n(c1=O)CCCN2 | {
"ESOL (logS)": -6.190676,
"LogP": 1.7543999999999995,
"Molecular Weight": 334.4200000000001,
"QED": 0.8590206625749639
} | C17H26N4O3 | ['[8*]CCCC', '[9*]n1c(=O)c([16*])c2n(c1=O)CCCN2', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c2n(c1=O)CCCN2', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[8*]CCCC', '[9*]n1c(=O)c([16*])c2n(c1=O)CCCN2', ['8', '9']]] |
CNC1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3N)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(O)cc1[C@H](C(=O)O)NC3=O | {
"ESOL (logS)": -12.295258600000007,
"LogP": 0.25040000000000573,
"Molecular Weight": 1550.2430000000006,
"QED": 0.0969437609395966
} | C71H66Cl2N8O28 | ['[16*]c1cc(O)cc2c1-c1cc(ccc1O)C1NC(=O)C3NC(=O)C4NC(=O)C(Cc5ccc(cc5)Oc5cc3cc(c5[16*])Oc3ccc(cc3Cl)C(O)C(NC1=O)C(=O)N[C@H]2C(=O)O)NC(=O)C(NC)c1ccc(O)c(c1)Oc1cc(O)c(Cl)c4c1', '[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)[C@H](O)[C@@H]1N', '[6*]C(=O)O', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', '[8... | [['[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)[C@H](O)[C@@H]1N', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C(O)[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1cc(O)cc2c1-c1cc(ccc1O)C1NC(=O)C3NC(=O)C4NC(=O)C(Cc5ccc(cc5)Oc5cc3cc(c5[16*])Oc3ccc(cc3Cl)C(O)C(NC1=O)C(=O)N[C@H]2C(=O)O)NC(=O)C(NC)c1ccc(... |
Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1 | {
"ESOL (logS)": -12.014070200000006,
"LogP": 5.999100000000006,
"Molecular Weight": 463.0060000000002,
"QED": 0.32611851825352944
} | C25H23ClN4OS | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C'... |
CCCCn1nccc1NC(=O)c1cc2c(C)nn(C)c2s1 | {
"ESOL (logS)": -7.057027200000001,
"LogP": 3.192120000000001,
"Molecular Weight": 317.418,
"QED": 0.785712165634765
} | C15H19N5OS | ['[8*]CCCC', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(C)nn(C)c2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2c(C)nn(C)c2s1', ['6', '14']], ['[8*]CCCC', '[9*]n1nccc1[14*]', ['8', '9']]] |
O=C(NC1CC1)C1(c2ccc(Cl)cc2Cl)CCOCC1 | {
"ESOL (logS)": -5.901840400000001,
"LogP": 3.3202000000000016,
"Molecular Weight": 314.21200000000016,
"QED": 0.9292904836681873
} | C15H17Cl2NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[15*]C1([15*])CCOCC1', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccc(Cl)cc1Cl', ['15', '16']]] |
CCCNC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C | {
"ESOL (logS)": -5.8004718,
"LogP": 2.38992,
"Molecular Weight": 283.68100000000004,
"QED": 0.9221663843122099
} | C10H13ClF3N3O | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])c(Cl)c1C', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])c(Cl)c1C', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])c(Cl)c1C', ['8', '14']]] |
Cc1ccc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)cc1 | {
"ESOL (logS)": -5.416712200000001,
"LogP": 2.6790200000000013,
"Molecular Weight": 322.408,
"QED": 0.8541759859791749
} | C20H22N2O2 | ['[14*]c1ccc(C#Cc2ccc(C)cc2)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](C)C(C)(C)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)C(C)(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C#Cc2ccc(C)cc2)cn1', ['6', '14']]] |
COc1ccc(CCSc2ccc(NC(C)=O)cc2)cc1 | {
"ESOL (logS)": -8.3974402,
"LogP": 3.988400000000002,
"Molecular Weight": 301.411,
"QED": 0.8199374149250993
} | C17H19NO2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CCc1ccc(CC)c(NCc2nnc(C3CCC3)o2)c1 | {
"ESOL (logS)": -8.286044200000001,
"LogP": 4.074000000000003,
"Molecular Weight": 285.39099999999996,
"QED": 0.8687339373747379
} | C17H23N3O | ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[15*]C1CCC1', ['14', '15']]] |
COC(=O)c1c(-c2ccc(F)cc2)noc1N1CCCCC1 | {
"ESOL (logS)": -5.669078200000001,
"LogP": 3.257600000000002,
"Molecular Weight": 304.32100000000014,
"QED": 0.8146815923023664
} | C16H17FN2O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1noc([14*])c1[16*]', '[16*]c1ccc(F)cc1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCCCC1', '[14*]c1noc([14*])c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1noc([14*])c1[16*]', ['6', '16']], ['[14*]c1noc([14*])c1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCNc1nc(C)c2cc(-c3cnc4[nH]ccc4c3)c(=O)n(C3CCCC3)c2n1 | {
"ESOL (logS)": -7.320320600000004,
"LogP": 4.190120000000003,
"Molecular Weight": 388.47500000000025,
"QED": 0.547181030000534
} | C22H24N6O | ['[4*]CC', '[5*]N[5*]', '[9*]n1c(=O)c([16*])cc2c(C)nc([14*])nc21', '[16*]c1cnc2[nH]ccc2c1', '[15*]C1CCCC1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])cc2c(C)nc([14*])nc21', ['5', '14']], ['[9*]n1c(=O)c([16*])cc2c(C)nc([14*])nc21', '[15*]C1CCCC1', ['9', '15']], ['[9*]n1c(=O)c([16*])cc2c(C)nc([14*])nc21', '[16*]c1cnc2[nH]ccc2c1', ['16', '16']]] |
COCCN(CC(C)C)C(=O)c1cc(C)nc2c1cnn2C(C)C | {
"ESOL (logS)": -8.6822662,
"LogP": 3.065220000000002,
"Molecular Weight": 332.44800000000004,
"QED": 0.7816584057834541
} | C18H28N4O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc(C)nc21', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc(C)nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc(C)nc21', ['8', '9']]] |
COC(=O)c1nsc(C(=O)Nc2ccc(C)c(C)c2)c1N | {
"ESOL (logS)": -4.925281,
"LogP": 2.38104,
"Molecular Weight": 305.3590000000001,
"QED": 0.849010362365431
} | C14H15N3O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']]] |
Cc1nn2cnc3sc4c(c3c2nc1=O)CCCC4 | {
"ESOL (logS)": -2.3209092,
"LogP": 1.88642,
"Molecular Weight": 272.333,
"QED": 0.6267334408658086
} | C13H12N4OS | ['Cc1nn2cnc3sc4c(c3c2nc1=O)CCCC4'] | [] |
CCOC(=O)C1=C(C)N=c2s/c(=C\C(=O)OC)c(=O)n2C1c1ccc(OC)cc1 | {
"ESOL (logS)": -6.114929000000001,
"LogP": 0.9315999999999993,
"Molecular Weight": 416.45500000000015,
"QED": 0.6731844299331676
} | C20H20N2O6S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)/C=c1\\sc2n(c1=O)C(c1ccc([16*])cc1)C(C([1*])=O)=C(C)N=2', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)/C=c1\\sc2n(c1=O)C(c1ccc([16*])cc1)C(C([1*])=O)=C(C)N=2', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)/C=c1\\sc2n(c1=O)C(c1ccc([16*])cc1)C(C([1*])=O)=C(C)N=2', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[1*]C(=O)/C=c1\\sc2n(c1=O)C(c1ccc([16*])cc1)C(C([1*])=O)=C(C)N=2', ['3', '16']]] |
CS(=O)(=O)N1CC(C(=O)NCCOc2ccccc2)C1 | {
"ESOL (logS)": -5.8458468,
"LogP": 0.0730000000000004,
"Molecular Weight": 298.36400000000003,
"QED": 0.7543538074693131
} | C13H18N2O4S | ['[12*]S(C)(=O)=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
O=C(NCc1ccccc1)c1cccc(-n2sc3ccccc3c2=O)c1 | {
"ESOL (logS)": -7.213501600000002,
"LogP": 3.9822000000000033,
"Molecular Weight": 360.4380000000001,
"QED": 0.5983706165679128
} | C21H16N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1cccc([16*])c1', '[9*]n1sc2ccccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1sc2ccccc2c1=O', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cn1c(=O)c2c(ncn2CCCCCO)n(C)c1=O | {
"ESOL (logS)": -4.4087352,
"LogP": -0.40370000000000017,
"Molecular Weight": 266.30099999999993,
"QED": 0.7462795929096406
} | C12H18N4O3 | ['[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', '[8*]CCCCCO'] | [['[8*]CCCCCO', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']]] |
CCN(C(=O)c1ccc2nncn2c1)C(C)Cc1ccc(OC)cc1 | {
"ESOL (logS)": -7.8318042000000005,
"LogP": 2.831200000000001,
"Molecular Weight": 338.41100000000006,
"QED": 0.6933351223267097
} | C19H22N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccc2nncn2c1', '[4*]C(C)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nncn2c1', ['6', '16']], ['[4*]C(C)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cccc(CN2C(=O)CN(C(=O)c3ccc(N4CCCC4)cc3)C[C@@H]2Cc2ccccc2)c1 | {
"ESOL (logS)": -10.520913400000005,
"LogP": 4.391300000000004,
"Molecular Weight": 483.6120000000003,
"QED": 0.500235806733356
} | C30H33N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCCC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', ['8', '10']], ['[8*]C[8*]', '[5*]N1CC... |
COC(=O)C[C@H](NC(=O)CN1C(=O)NC(C)(c2ccc(C(=N)N)cc2)C1=O)C(=O)N[C@H](C(=O)OC)c1ccccc1 | {
"ESOL (logS)": -10.452864300000005,
"LogP": -0.1839299999999946,
"Molecular Weight": 566.5710000000004,
"QED": 0.10548622822708828
} | C27H30N6O8 | ['[3*]OC', '[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])(C)C1=O', '[16*]c1ccc(C(=N)N)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[3*]OC', '[16*]c1ccccc1'] | [['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]'... |
CC(C)NC(=O)Nc1ccc(NC(=O)Cc2ccc(F)cc2F)cc1 | {
"ESOL (logS)": -7.67948,
"LogP": 3.6759000000000013,
"Molecular Weight": 347.365,
"QED": 0.7721636466720614
} | C18H19F2N3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F', ['... |
CCC1CCc2nc(NC(=O)CNC(=O)NC)sc2C1 | {
"ESOL (logS)": -5.1367202,
"LogP": 1.5255,
"Molecular Weight": 296.3960000000001,
"QED": 0.7875900307230056
} | C13H20N4O2S | ['[8*]CC', '[14*]c1nc2c(s1)CC([15*])CC2', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CC([15*])CC2', ['5', '14']], ['[8*]CC', '[14*]c1nc2c(s1)CC([15*])CC2', ['8', '15']]] |
O=C(Cn1ncc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c1=O)NCCC1=CCCCC1 | {
"ESOL (logS)": -10.756498400000005,
"LogP": 5.059600000000004,
"Molecular Weight": 474.99200000000036,
"QED": 0.38051670934688875
} | C27H27ClN4O2 | ['[1*]C(=O)C[8*]', '[9*]n1ncc2c3ccccc3n([9*])c2c1=O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2c3ccccc3n([9*])c2c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1ncc2c3ccccc3n([9*])c2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C1C(=O)N(c2ccc(Cl)cc2)C(=O)C(=O)C1c1nc2ccccc2s1 | {
"ESOL (logS)": -5.039047000000002,
"LogP": 2.7449000000000012,
"Molecular Weight": 384.80000000000007,
"QED": 0.3850972100814793
} | C18H9ClN2O4S | ['[10*]N1C(=O)C(=O)C([15*])C(=O)C1=O', '[16*]c1ccc(Cl)cc1', '[14*]c1nc2ccccc2s1'] | [['[10*]N1C(=O)C(=O)C([15*])C(=O)C1=O', '[16*]c1ccc(Cl)cc1', ['10', '16']], ['[14*]c1nc2ccccc2s1', '[10*]N1C(=O)C(=O)C([15*])C(=O)C1=O', ['14', '15']]] |
CCCOc1ccccc1NC(=O)c1ccncc1 | {
"ESOL (logS)": -6.8323920000000005,
"LogP": 3.122700000000001,
"Molecular Weight": 256.30499999999995,
"QED": 0.8937758778225052
} | C15H16N2O2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
O=C1NC(=S)S/C1=C\c1csc(-c2cccc(Cl)c2)n1 | {
"ESOL (logS)": -5.5149182,
"LogP": 3.952300000000002,
"Molecular Weight": 338.86600000000004,
"QED": 0.6646593984988147
} | C13H7ClN2OS3 | ['[7*]=C1SC(=S)NC1=O', '[7*]=Cc1csc([14*])n1', '[16*]c1cccc(Cl)c1'] | [['[7*]=C1SC(=S)NC1=O', '[7*]=Cc1csc([14*])n1', ['7', '7']], ['[7*]=Cc1csc([14*])n1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
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