smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1c(O)ccc(C(=O)Cc2nc3ccccc3s2)c1O | {
"ESOL (logS)": -5.6220078,
"LogP": 3.4413200000000015,
"Molecular Weight": 299.351,
"QED": 0.7267709517257542
} | C16H13NO3S | ['[16*]c1ccc(O)c(C)c1O', '[6*]C(=O)C[8*]', '[14*]c1nc2ccccc2s1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(O)c(C)c1O', ['6', '16']], ['[6*]C(=O)C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
N#CCOC(=O)Cc1cc(Cl)c2c(c1)OCCCO2 | {
"ESOL (logS)": -4.8061744,
"LogP": 2.1105799999999997,
"Molecular Weight": 281.695,
"QED": 0.7938451548918485
} | C13H12ClNO4 | ['[4*]CC#N', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1cc(Cl)c2c(c1)OCCCO2'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[1*]C(=O)C[8*]', '[16*]c1cc(Cl)c2c(c1)OCCCO2', ['8', '16']]] |
C=CCNC(=O)c1cccc(S(=O)(=O)NCc2ccccn2)c1 | {
"ESOL (logS)": -7.6084784,
"LogP": 1.4759,
"Molecular Weight": 331.397,
"QED": 0.7522544108882889
} | C16H17N3O3S | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
O=C(C1CC1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cc2)CC1 | {
"ESOL (logS)": -6.251886200000001,
"LogP": 2.672600000000001,
"Molecular Weight": 338.4110000000002,
"QED": 0.8575520150328098
} | C19H22N4O2 | ['[1*]C([6*])=O', '[15*]C1CC1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cn2c(=O)c(C(=O)N[C@H]3CCC[C@@H]4OCC[C@H]34)cnc2s1 | {
"ESOL (logS)": -4.028807199999999,
"LogP": 1.7518199999999993,
"Molecular Weight": 333.41299999999995,
"QED": 0.9086820807311404
} | C16H19N3O3S | ['[16*]c1cnc2sc(C)cn2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CCC[C@@H]2OCC[C@@H]21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CCC[C@@H]2OCC[C@@H]21', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cnc2sc(C)cn2c1=O', ['6', '16']]] |
Cc1ccc(C2NC(=O)c3c(C)cccc3N2)cc1F | {
"ESOL (logS)": -4.0687866,
"LogP": 3.296640000000001,
"Molecular Weight": 270.307,
"QED": 0.8344705032467175
} | C16H15FN2O | ['[16*]c1ccc(C)c(F)c1', '[13*]C1NC(=O)c2c(C)cccc2N1'] | [['[13*]C1NC(=O)c2c(C)cccc2N1', '[16*]c1ccc(C)c(F)c1', ['13', '16']]] |
CC(C)Cc1cc(NC(=O)Cc2coc(-c3cccs3)n2)n(C)n1 | {
"ESOL (logS)": -8.168797000000001,
"LogP": 3.516300000000002,
"Molecular Weight": 344.44,
"QED": 0.742443225986201
} | C17H20N4O2S | ['[8*]CC(C)C', '[14*]c1cc([14*])n(C)n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1coc([14*])n1', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[8*]CC(C)C', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
C[C@@H]1C[C@H]([NH3+])CN(Cc2cc(F)ccc2Br)C1 | {
"ESOL (logS)": -4.3472232,
"LogP": 2.0404999999999998,
"Molecular Weight": 302.211,
"QED": 0.8903250803275937
} | C13H19BrFN2+ | ['[5*]N1C[C@H](C)C[C@H]([NH3+])C1', '[4*]C[8*]', '[16*]c1cc(F)ccc1Br'] | [['[4*]C[8*]', '[5*]N1C[C@H](C)C[C@H]([NH3+])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(F)ccc1Br', ['8', '16']]] |
O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)Nc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.9314254,
"LogP": 1.2701999999999996,
"Molecular Weight": 394.3870000000001,
"QED": 0.6513255824093415
} | C20H18N4O5 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
Cc1cccc(-n2c(C)nc3ccc(O)nc32)c1C | {
"ESOL (logS)": -3.7428478000000016,
"LogP": 3.0513600000000016,
"Molecular Weight": 253.305,
"QED": 0.7248066913710828
} | C15H15N3O | ['[16*]c1cccc(C)c1C', '[9*]n1c(C)nc2ccc(O)nc21'] | [['[9*]n1c(C)nc2ccc(O)nc21', '[16*]c1cccc(C)c1C', ['9', '16']]] |
Cc1cc(-n2nc(C(C)C)nc2C(O)C2CCCCC2)ccn1 | {
"ESOL (logS)": -6.689411200000002,
"LogP": 3.7078200000000026,
"Molecular Weight": 314.43300000000005,
"QED": 0.9341416228089576
} | C18H26N4O | ['[16*]c1ccnc(C)c1', '[9*]n1nc([14*])nc1[14*]', '[8*]C(C)C', '[8*]C([8*])O', '[15*]C1CCCCC1'] | [['[8*]C(C)C', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]C([8*])O', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]C([8*])O', '[15*]C1CCCCC1', ['8', '15']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1ccnc(C)c1', ['9', '16']]] |
CNC(=O)NCC(=O)N1CCCC1C1CCCC1 | {
"ESOL (logS)": -4.057603199999999,
"LogP": 1.0965999999999994,
"Molecular Weight": 253.34599999999992,
"QED": 0.7908386417836806
} | C13H23N3O2 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[15*]C1CCCC1', ['13', '15']]] |
CCC(C)NC(=O)CCNC(=O)Nc1ccc(C)c(C(F)(F)F)c1 | {
"ESOL (logS)": -8.2585386,
"LogP": 3.440120000000001,
"Molecular Weight": 345.365,
"QED": 0.7390766056526994
} | C16H22F3N3O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(C)c([16*])c1',... |
CCOc1ccc(-c2nc3ccccc3[nH]2)cc1N | {
"ESOL (logS)": -5.323295,
"LogP": 3.2108,
"Molecular Weight": 253.305,
"QED": 0.7043439458969977
} | C15H15N3O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', '[14*]c1nc2ccccc2[nH]1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[14*]c1nc2ccccc2[nH]1', '[16*]c1ccc([16*])c(N)c1', ['14', '16']]] |
CC1CCCN(c2ccc(C(N)=O)cc2NC(=O)c2ncc[nH]2)C1 | {
"ESOL (logS)": -5.6260416,
"LogP": 1.9971999999999999,
"Molecular Weight": 327.38800000000003,
"QED": 0.7985501436258083
} | C17H21N5O2 | ['[5*]N1CCCC(C)C1', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC(C)C1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc[nH]1', ['6', '14']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CCc1nc2ccc(C(=O)NCc3ccco3)cc2nc1CC | {
"ESOL (logS)": -7.192975800000003,
"LogP": 3.2776000000000023,
"Molecular Weight": 309.3690000000001,
"QED": 0.7850891010173985
} | C18H19N3O2 | ['[8*]CC', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['6', '16']], ['[8*]CC', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]CC', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['8', '14']]] |
Cc1nc(C)c(C(=O)Cc2nc3ccccc3oc2=O)s1 | {
"ESOL (logS)": -5.218748000000001,
"LogP": 2.6867400000000012,
"Molecular Weight": 300.339,
"QED": 0.6952756273271845
} | C15H12N2O3S | ['[14*]c1sc(C)nc1C', '[6*]C(=O)C[8*]', '[14*]c1nc2ccccc2oc1=O'] | [['[6*]C(=O)C[8*]', '[14*]c1sc(C)nc1C', ['6', '14']], ['[6*]C(=O)C[8*]', '[14*]c1nc2ccccc2oc1=O', ['8', '14']]] |
CN(Cc1cc(Cl)cc(Cl)c1)C(=O)c1ccncc1F | {
"ESOL (logS)": -6.2633968000000015,
"LogP": 3.7997000000000023,
"Molecular Weight": 313.159,
"QED": 0.8633492197699073
} | C14H11Cl2FN2O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cc(Cl)cc(Cl)c1', '[1*]C([6*])=O', '[16*]c1ccncc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc(Cl)cc(Cl)c1', ['8', '16']]] |
CCc1ccc(NS(=O)(=O)c2[nH]ncc2C(=O)OC)cc1 | {
"ESOL (logS)": -5.9784364,
"LogP": 1.5594999999999999,
"Molecular Weight": 309.34700000000004,
"QED": 0.8161816136283014
} | C13H15N3O4S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1[nH]ncc1[16*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1[nH]ncc1[16*]', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1[nH]ncc1[16*]', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(C)c(OS(=O)(=O)c2cccc(C(=O)N(C)C)c2)c(C)c1 | {
"ESOL (logS)": -6.631360000000002,
"LogP": 3.081360000000002,
"Molecular Weight": 347.4360000000001,
"QED": 0.7974918979945067
} | C18H21NO4S | ['[16*]c1c(C)cc(C)cc1C', '[3*]OS(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]OS(=O)(=O)c1cccc([16*])c1', '[16*]c1c(C)cc(C)cc1C', ['3', '16']], ['[1*]C([6*])=O', '[3*]OS(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
Cc1nsc(N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)n1 | {
"ESOL (logS)": -4.5388672,
"LogP": 1.2291,
"Molecular Weight": 349.44100000000014,
"QED": 0.827715623634855
} | C14H15N5O2S2 | ['[14*]c1nc(C)ns1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc(C#N)c1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc(C#N)c1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)ns1', ['5', '14']]] |
O=C(Cc1ccc2c(c1)CCC2)NCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.194690000000001,
"LogP": 2.762900000000001,
"Molecular Weight": 309.365,
"QED": 0.9444984461562916
} | C19H19NO3 | ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCC2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCC2', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCC(=O)Nc1ccc(C(O)CN(C)c2ccccc2)cc1 | {
"ESOL (logS)": -7.8190802,
"LogP": 3.204900000000002,
"Molecular Weight": 298.38599999999997,
"QED": 0.8607851211790494
} | C18H22N2O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]CC([8*])O', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(Br)cc(C(=O)NNCc2ccccc2Cl)c1NC(=O)C(C)(C)CCl | {
"ESOL (logS)": -10.825677600000002,
"LogP": 5.049020000000003,
"Molecular Weight": 487.22500000000025,
"QED": 0.3785086853631907
} | C20H22BrCl2N3O2 | ['[16*]c1cc(Br)cc(C)c1[16*]', '[6*]C(=O)NNC[8*]', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[1*]C(=O)C(C)(C)CCl'] | [['[1*]C(=O)C(C)(C)CCl', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Br)cc(C)c1[16*]', ['5', '16']], ['[6*]C(=O)NNC[8*]', '[16*]c1cc(Br)cc(C)c1[16*]', ['6', '16']], ['[6*]C(=O)NNC[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
COc1c(C)cc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1C | {
"ESOL (logS)": -9.890716200000004,
"LogP": 4.979440000000003,
"Molecular Weight": 473.49500000000023,
"QED": 0.5294532674832513
} | C25H26F3N3O3 | ['[3*]OC', '[16*]c1cc(C)c([16*])c(C)c1', '[14*]c1c([16*])cc2n1[C@@H](CCN)CNC2=O', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[3*]OC', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1c([16*])cc2n1[C@@H](CCN)CNC2=O', '[16*]c1cc(C)c([16*])c(C)c1', ['14', '16']], ['[14*]c1c([16*])cc2n1[C@@H](CCN)CNC2=O', '[16*]c1cccc([16*])c1', ['16', '16']]] |
Cc1c2c(nn1CC(=O)NCc1ccccc1Cl)-c1ccccc1S(=O)(=O)N2C | {
"ESOL (logS)": -6.944782000000002,
"LogP": 2.966820000000001,
"Molecular Weight": 430.91700000000014,
"QED": 0.6892143245626312
} | C20H19ClN4O3S | ['[9*]n1nc2c(c1C)N(C)S(=O)(=O)c1ccccc1-2', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc2c(c1C)N(C)S(=O)(=O)c1ccccc1-2', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
O=C(C1CC(=O)N(C2CCCC2)C1)N1CCC2(CC1)OCCO2 | {
"ESOL (logS)": -3.775001,
"LogP": 1.1429999999999998,
"Molecular Weight": 322.4050000000001,
"QED": 0.7649487515167205
} | C17H26N2O4 | ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[15*]C1CCCC1', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[15*]C1CCCC1', ['10', '15']]] |
CS(=O)(=O)NC(=O)Nc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -3.8654015999999998,
"LogP": 1.7865,
"Molecular Weight": 282.243,
"QED": 0.8679229910325905
} | C9H9F3N2O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCO/C=N/Nc1nc(C(F)(F)F)nc2c1cnn2-c1ccccc1 | {
"ESOL (logS)": -7.216264800000001,
"LogP": 3.2260000000000018,
"Molecular Weight": 350.30400000000003,
"QED": 0.43426235766672033
} | C15H13F3N6O | ['[4*]CC', '[3*]O/C=N/Nc1nc([14*])nc2c1cnn2[9*]', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[3*]O/C=N/Nc1nc([14*])nc2c1cnn2[9*]', '[4*]CC', ['3', '4']], ['[8*]C(F)(F)F', '[3*]O/C=N/Nc1nc([14*])nc2c1cnn2[9*]', ['8', '14']], ['[3*]O/C=N/Nc1nc([14*])nc2c1cnn2[9*]', '[16*]c1ccccc1', ['9', '16']]] |
N#Cc1ccccc1Cn1c(C2CC2)nc2ccccc21 | {
"ESOL (logS)": -5.971920200000001,
"LogP": 3.833680000000003,
"Molecular Weight": 273.339,
"QED": 0.7273302115243709
} | C18H15N3 | ['[16*]c1ccccc1C#N', '[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', '[15*]C1CC1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']], ['[9*]n1c([14*])nc2ccccc21', '[15*]C1CC1', ['14', '15']]] |
N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Br)sc2c1CCC2 | {
"ESOL (logS)": -7.396563000000003,
"LogP": 3.144180000000002,
"Molecular Weight": 496.40800000000024,
"QED": 0.701449878963282
} | C19H18BrN3O4S2 | ['[14*]c1sc2c(c1C#N)CCC2', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Br)c([16*])c1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc(Br)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCC2', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Br)c([16*])c1', ['6', '16']]] |
COC(=O)c1ccccc1Sc1cc(C)nc(C)n1 | {
"ESOL (logS)": -5.3406202,
"LogP": 3.0312400000000013,
"Molecular Weight": 274.34499999999997,
"QED": 0.6357941793782067
} | C14H14N2O2S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[14*]c1cc(C)nc(C)n1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[14*]c1cc(C)nc(C)n1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
O=C(Nc1ccccc1OCC1CC1)[C@@H]1C[C@H]1c1ccc(F)cc1 | {
"ESOL (logS)": -8.844095600000003,
"LogP": 4.356700000000004,
"Molecular Weight": 325.3829999999999,
"QED": 0.8569391881407843
} | C20H20FNO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[15*][C@@H]1C[C@H]1[15*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@H]1[15*]', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[15*][C@@H]1C[C@H]1[15*]', '[16... |
O=C(Nc1ccc2c(c1)COC2)N1CCc2ccccc2CC1 | {
"ESOL (logS)": -4.404147200000001,
"LogP": 3.3495000000000017,
"Molecular Weight": 308.38100000000003,
"QED": 0.87755857322406
} | C19H20N2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', '[5*]N1CCc2ccccc2CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2ccccc2CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']]] |
O=C(NO)c1ccc(NC(=O)C2(c3ccc(-c4ccc(OCc5ccccc5)nc4)cc3)CCCC2)cc1 | {
"ESOL (logS)": -12.094231000000004,
"LogP": 5.8971000000000044,
"Molecular Weight": 507.5900000000003,
"QED": 0.20374087623218357
} | C31H29N3O4 | ['[6*]C(=O)NO', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[16*]c1ccc([16*])cc1', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[6*]C(=O)NO', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1... |
OCCN(CCO)c1ncnc2c1oc1ccc(Br)cc12 | {
"ESOL (logS)": -6.4111506,
"LogP": 1.9294999999999995,
"Molecular Weight": 352.18800000000005,
"QED": 0.7302731066605926
} | C14H14BrN3O3 | ['[4*]CCO', '[5*]N([5*])[5*]', '[4*]CCO', '[14*]c1ncnc2c1oc1ccc(Br)cc12'] | [['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ncnc2c1oc1ccc(Br)cc12', ['5', '14']]] |
Cc1nc2c(N(C)Cc3nncn3C(C)C)ncnc2o1 | {
"ESOL (logS)": -5.14649,
"LogP": 1.7350199999999998,
"Molecular Weight": 287.32700000000006,
"QED": 0.7219108910975158
} | C13H17N7O | ['[14*]c1ncnc2oc(C)nc12', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[8*]C(C)C'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2oc(C)nc12', ['5', '14']], ['[8*]C(C)C', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']]] |
CC(=O)c1nc2ccccc2n1C(=O)CNC(=O)c1ccccc1 | {
"ESOL (logS)": -5.8510162,
"LogP": 2.3091,
"Molecular Weight": 321.336,
"QED": 0.7477311586006109
} | C18H15N3O3 | ['[6*]C(C)=O', '[4*]CC(=O)n1c([14*])nc2ccccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)n1c([14*])nc2ccccc21', '[5*]N[5*]', ['4', '5']], ['[6*]C(C)=O', '[4*]CC(=O)n1c([14*])nc2ccccc21', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Oc1ccc2c(c1)Cc1c(-c3ccccc3O)cc(-c3ccc(C(F)(F)F)cc3)nc1-2 | {
"ESOL (logS)": -7.632876400000004,
"LogP": 6.416800000000006,
"Molecular Weight": 419.4020000000001,
"QED": 0.34731532100953005
} | C25H16F3NO2 | ['[14*]c1cc([16*])c2c(n1)-c1ccc(O)cc1C2', '[16*]c1ccccc1O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc([16*])c2c(n1)-c1ccc(O)cc1C2', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1cc([16*])c2c(n1)-c1ccc(O)cc1C2', '[16*]c1ccccc1O', ['16', '16']]] |
CC1CCC(C(N)=O)CN1C(=O)Cc1c(F)cccc1F | {
"ESOL (logS)": -4.719576399999999,
"LogP": 1.6196999999999995,
"Molecular Weight": 296.31699999999995,
"QED": 0.9209516263838615
} | C15H18F2N2O2 | ['[5*]N1CC([15*])CCC1C', '[6*]C(N)=O', '[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N1CC([15*])CCC1C', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CC([15*])CCC1C', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
CCCOc1ccc(CNC(=O)N(C)Cc2cc(C)on2)cc1 | {
"ESOL (logS)": -8.6192664,
"LogP": 3.1134200000000023,
"Molecular Weight": 317.389,
"QED": 0.8517579681924399
} | C17H23N3O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(C)on1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[4*]C[... |
CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC)C(C)C | {
"ESOL (logS)": -11.397513600000003,
"LogP": 2.7373000000000003,
"Molecular Weight": 477.58300000000025,
"QED": 0.5439417440783918
} | C23H31N3O6S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N(C)C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N(C... |
Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@@H](COP(=O)(O)O[C@@H]2[C@@H]3F)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]4F)c(=O)[nH]1 | {
"ESOL (logS)": -3.7642007999999985,
"LogP": -0.3871000000000013,
"Molecular Weight": 678.3989999999999,
"QED": 0.16870692454277472
} | C20H22F2N10O11P2 | ['[9*]n1cnc2c(=O)[nH]c(N)nc21', '[13*][C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](F)[C@@H](COP(=O)(O)O[C@H]2[C@H]1F)O[C@H]3[13*]', '[9*]n1cnc2c(N)ncnc21'] | [['[9*]n1cnc2c(=O)[nH]c(N)nc21', '[13*][C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](F)[C@@H](COP(=O)(O)O[C@H]2[C@H]1F)O[C@H]3[13*]', ['9', '13']], ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](F)[C@@H](COP(=O)(O)O[C@H]2[C@H]1F)O[C@H]3[13*]', ['9', '13']]] |
O=C(Nc1cc(-c2ccncc2)n[nH]1)c1ccn(C2CCCC2)n1 | {
"ESOL (logS)": -6.249134400000002,
"LogP": 3.0356000000000014,
"Molecular Weight": 322.3720000000002,
"QED": 0.7724766650805249
} | C17H18N6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccncc1', '[9*]n1ccc([14*])n1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[9*]n1ccc([14*])n1', '[15*]C1CCCC1', ['9', '15']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1nn(C)cc1NC(=O)N(Cc1cccnc1)C1CCCCC1 | {
"ESOL (logS)": -6.698980000000002,
"LogP": 3.4903200000000023,
"Molecular Weight": 327.4320000000002,
"QED": 0.9347275578325648
} | C18H25N5O | ['[16*]c1cn(C)nc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn(C)nc1C', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1nn(C)c(C)c1CCC(=O)Nc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -5.9548386,
"LogP": 1.2556399999999999,
"Molecular Weight": 336.4170000000001,
"QED": 0.8566235444926167
} | C15H20N4O3S | ['[16*]c1c(C)nn(C)c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(Cc2ccccc2)c2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -11.598907600000004,
"LogP": 5.032600000000005,
"Molecular Weight": 483.6080000000002,
"QED": 0.45549323391370405
} | C31H33NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC#CC([8*])([8*])C[8*]', '[5*]N1CCCC([15*])C1', '[6*]C(=O)O', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC#CC([8*])([8*])C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]CC#CC([8*])([8*])C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC#CC([8*])([8*])C[8*]', '[... |
O=C(OCCNc1cccnn1)c1cc(Br)ccc1F | {
"ESOL (logS)": -6.920615400000001,
"LogP": 2.647100000000001,
"Molecular Weight": 340.15200000000004,
"QED": 0.6697002341501058
} | C13H11BrFN3O2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1cccnn1', '[16*]c1cc(Br)ccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccnn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1F', ['6', '16']]] |
COC(=O)c1cccc(/C=C/C(=O)c2ccc(O)c(C(F)(F)F)c2)c1 | {
"ESOL (logS)": -7.2208414,
"LogP": 4.093700000000002,
"Molecular Weight": 350.292,
"QED": 0.5123799056330226
} | C18H13F3O4 | ['[3*]OC', '[1*]C([6*])=O', '[7*]=Cc1cccc([16*])c1', '[6*]C(=O)C=[7*]', '[16*]c1ccc(O)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[7*]=Cc1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[7*]=Cc1cccc([16*])c1', '[6*]C(=O)C=[7*]', ['7', '7']], ['[8*]C(F)(F)F', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(N(CC4CO4)CC4CO4)cn3C)cn2C)cc1C(=O)NCC/C(N)=N/C#N | {
"ESOL (logS)": -12.6163934,
"LogP": 0.7688800000000009,
"Molecular Weight": 590.645,
"QED": 0.09701351719325492
} | C28H34N10O5 | ['[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CO1', '[4*]C[8*]', '[13*]C1CO1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC/C(N)=N/C#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC/C(N)=N/C#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])cn1C', ['5', '16... |
O=C(CC1CCCC1)NCc1ccc(-n2ccnc2)c(F)c1 | {
"ESOL (logS)": -7.165440000000002,
"LogP": 3.2079000000000013,
"Molecular Weight": 301.36500000000007,
"QED": 0.9215268075120052
} | C17H20FN3O | ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[9*]n1ccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])c(F)c1', ['9', '16']]] |
CCC(C)(NC(=O)COc1ccc(F)cc1F)C(=O)OC | {
"ESOL (logS)": -6.9529368,
"LogP": 1.8015,
"Molecular Weight": 301.28900000000004,
"QED": 0.8138200117939184
} | C14H17F2NO4 | ['[1*]C(=O)C([4*])(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1F', '[3*]OC'] | [['[1*]C(=O)C([4*])(C)CC', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[1*]C(=O)C([4*])(C)CC', '[5*]N[5*]', ['4', '5']]] |
CC(C)C(=O)Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1 | {
"ESOL (logS)": -8.332301400000002,
"LogP": 3.326900000000002,
"Molecular Weight": 379.41200000000003,
"QED": 0.40335282902969377
} | C22H21NO5 | ['[1*]C(=O)C(C)C', '[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1cnn(CC2CCCO2)c1)N1CCOCC1C1CC1 | {
"ESOL (logS)": -5.464460600000001,
"LogP": 1.7047999999999999,
"Molecular Weight": 320.3930000000001,
"QED": 0.916751072424324
} | C16H24N4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[13*]C1CCCO1', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
Cc1ccc(N2CC(C(=O)NC(C)c3ccccc3)CC2=O)cc1 | {
"ESOL (logS)": -6.632881200000002,
"LogP": 3.2253200000000017,
"Molecular Weight": 322.40800000000013,
"QED": 0.9393642386777117
} | C20H22N2O2 | ['[16*]c1ccc(C)cc1', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
CC(=O)NCC(=O)NCCNC(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.277252599999999,
"LogP": 0.4312000000000003,
"Molecular Weight": 342.193,
"QED": 0.6555372742167256
} | C13H16BrN3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
CCOc1ccc(OCC)c(NC(=O)CN2CCC(NC(=O)c3cccc(F)c3)CC2)c1 | {
"ESOL (logS)": -10.965097800000002,
"LogP": 3.4560000000000013,
"Molecular Weight": 443.5190000000001,
"QED": 0.6206109716358933
} | C24H30FN3O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC... |
COc1nc2cc(C)ccc2cc1CN(C)Cc1n[nH]c2c1CCCC2 | {
"ESOL (logS)": -7.767892800000003,
"LogP": 3.785720000000002,
"Molecular Weight": 350.4660000000002,
"QED": 0.7606379823975091
} | C21H26N4O | ['[3*]OC', '[14*]c1nc2cc(C)ccc2cc1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1n[nH]c2c1CCCC2'] | [['[3*]OC', '[14*]c1nc2cc(C)ccc2cc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]c2c1CCCC2', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2cc(C)ccc2cc1[16*]', ['8', '16']]] |
CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | {
"ESOL (logS)": -6.634164000000002,
"LogP": 3.3972000000000024,
"Molecular Weight": 326.4400000000001,
"QED": 0.9352397721690103
} | C20H26N2O2 | ['[8*]CC', '[13*][C@@H]1CC2CCN1C[C@@H]2[15*]', '[8*]C([8*])O', '[16*]c1ccc2nccc([16*])c2c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[8*]C([8*])O', '[13*][C@@H]1CC2CCN1C[C@@H]2[15*]', ['8', '13']], ['[8*]CC', '[13*][C@@H]1CC2CCN1C[C@@H]2[15*]', ['8', '15']], ['[8*]C([8*])O', '[16*]c1ccc2nccc([16*])c2c1', ['8', '16']]] |
CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\Cc3ccccc3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 | {
"ESOL (logS)": -11.824311800000006,
"LogP": 5.661700000000006,
"Molecular Weight": 596.6840000000003,
"QED": 0.38176940217230265
} | C34H36N4O6 | ['[3*]OC1=C(CC)C2=CC[C@H]3C(=O)N([10*])C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/C[8*])OC(=O)N12', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC1=C(CC)C2=CC[C@H]3C(=O)N([10*])C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/C[8*])OC(=O)N12', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[3*]OC1=C(CC)C2=CC[C@H]3C(=O)N([10*])C(=O)[C@H]3[C@H]2[C@@]2(C... |
O=c1c(Br)c(NCc2ccc(F)cc2)cnn1-c1c(Cl)cccc1Cl | {
"ESOL (logS)": -8.400628600000001,
"LogP": 5.053000000000002,
"Molecular Weight": 443.1030000000002,
"QED": 0.6142279005603101
} | C17H11BrCl2FN3O | ['[9*]n1ncc([16*])c(Br)c1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[16*]c1c(Cl)cccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc([16*])c(Br)c1=O', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[9*]n1ncc([16*])c(Br)c1=O', '[16*]c1c(Cl)cccc1Cl', ['9', '16']]] |
CC(C)(C)c1ccc(N(Cc2cccnc2)C(=O)c2ccoc2)cc1 | {
"ESOL (logS)": -7.711430800000001,
"LogP": 4.819100000000004,
"Molecular Weight": 334.41900000000004,
"QED": 0.687044221128435
} | C21H22N2O2 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(C)OC[C@H](O)CC1(C(=O)[O-])CCCCC1 | {
"ESOL (logS)": -6.002166599999999,
"LogP": 0.8627999999999991,
"Molecular Weight": 243.32299999999992,
"QED": 0.7509797468836871
} | C13H23O4- | ['[4*]C(C)C', '[3*]O[3*]', '[4*]C[C@H](O)C[8*]', '[15*]C1([15*])CCCCC1', '[6*]C(=O)[O-]'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[C@H](O)C[8*]', ['3', '4']], ['[6*]C(=O)[O-]', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[4*]C[C@H](O)C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']]] |
FC(F)(F)c1nc(-c2ccccn2)ncc1-c1nnnn1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.5289860000000015,
"LogP": 3.8535000000000013,
"Molecular Weight": 403.7550000000001,
"QED": 0.5164215883287242
} | C17H9ClF3N7 | ['[8*]C(F)(F)F', '[14*]c1ncc([16*])c([14*])n1', '[14*]c1ccccn1', '[9*]n1nnnc1[14*]', '[16*]c1ccc(Cl)cc1'] | [['[8*]C(F)(F)F', '[14*]c1ncc([16*])c([14*])n1', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[14*]c1ncc([16*])c([14*])n1', '[14*]c1ccccn1', ['14', '14']], ['[9*]n1nnnc1[14*]', '[14*]c1ncc([16*])c([14*])n1', ['14', '16']]] |
COCC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccc(C)cc3)cc1)[C@@H]2CO | {
"ESOL (logS)": -7.670458000000003,
"LogP": 3.0595200000000022,
"Molecular Weight": 408.54200000000014,
"QED": 0.826269973886618
} | C25H32N2O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCCCN2[C@H](C1)[C@@H]([15*])[C@@H]2[13*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(C)cc1', '[8*]CO'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCN2[C@H](C1)[C@@H]([15*])[C@@H]2[13*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[8*]CO', '[5*]N1CCCCN2[C@H](C1)[C@@H]([15*])[C@@H]2[13*]', ['8', '13']], ['[5*]N1CCCCN2[C@H](C1)[C@@H]([15*])[C@@H]2[13*]', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[16*]c1ccc([16*])cc1', '[16*... |
N#Cc1cnc(SCc2nnc(C3CC3)n2C2CC2)nc1N | {
"ESOL (logS)": -6.165763400000001,
"LogP": 2.02658,
"Molecular Weight": 313.3900000000001,
"QED": 0.6644425504564465
} | C14H15N7S | ['[14*]c1ncc(C#N)c(N)n1', '[11*]S[11*]', '[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[14*]c1ncc(C#N)c(N)n1', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['14', '15']]] |
Nc1ccc(Cl)c(C(=O)NCc2ccncc2)c1 | {
"ESOL (logS)": -4.7683504,
"LogP": 2.2472000000000003,
"Molecular Weight": 261.71200000000005,
"QED": 0.8329602547679088
} | C13H12ClN3O | ['[16*]c1cc(N)ccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(N)ccc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)N(C(C)C)C2CCC2)s1 | {
"ESOL (logS)": -6.192338200000001,
"LogP": 3.0081200000000017,
"Molecular Weight": 273.42299999999994,
"QED": 0.845400558344202
} | C12H19NO2S2 | ['[12*]S(=O)(=O)c1ccc(C)s1', '[5*]N([5*])[5*]', '[4*]C(C)C', '[15*]C1CCC1'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)s1', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CCC1', ['5', '15']]] |
CCC(=O)N(c1ccc(Br)cc1)C1CCCC1N(C)C | {
"ESOL (logS)": -7.086641400000002,
"LogP": 3.674800000000002,
"Molecular Weight": 339.2770000000001,
"QED": 0.8355615135354583
} | C16H23BrN2O | ['[1*]C(=O)CC', '[5*]N([5*])[5*]', '[16*]c1ccc(Br)cc1', '[15*]C1CCCC1[15*]', '[5*]N(C)C'] | [['[1*]C(=O)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1[15*]', ['5', '15']], ['[5*]N(C)C', '[15*]C1CCCC1[15*]', ['5', '15']]] |
CCc1oc(-c2ccc(S(C)(=O)=O)cc2)cc1CO | {
"ESOL (logS)": -5.723163000000001,
"LogP": 2.404800000000001,
"Molecular Weight": 280.345,
"QED": 0.9334920350697391
} | C14H16O4S | ['[8*]CC', '[14*]c1cc([16*])c([14*])o1', '[16*]c1ccc(S(C)(=O)=O)cc1', '[8*]CO'] | [['[8*]CC', '[14*]c1cc([16*])c([14*])o1', ['8', '14']], ['[8*]CO', '[14*]c1cc([16*])c([14*])o1', ['8', '16']], ['[14*]c1cc([16*])c([14*])o1', '[16*]c1ccc(S(C)(=O)=O)cc1', ['14', '16']]] |
CC(C)(C)NC(=O)N(Cc1ccoc1)Cc1cccs1 | {
"ESOL (logS)": -6.775286800000002,
"LogP": 3.8514000000000026,
"Molecular Weight": 292.404,
"QED": 0.9299421032070236
} | C15H20N2O2S | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccoc1', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
CN(C)S(=O)(=O)NCc1cn(-c2ccccc2)nn1 | {
"ESOL (logS)": -4.9911932,
"LogP": 0.16329999999999978,
"Molecular Weight": 281.341,
"QED": 0.8465378407029959
} | C11H15N5O2S | ['[5*]NS(=O)(=O)N(C)C', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]NS(=O)(=O)N(C)C', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['9', '16']]] |
C[C@@](O)(CO)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1 | {
"ESOL (logS)": -2.9208836000000002,
"LogP": 0.2916999999999999,
"Molecular Weight": 324.37300000000005,
"QED": 0.6756461661535688
} | C17H24O6 | ['[8*][C@](C)(O)CO', '[15*][C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1'] | [['[8*][C@](C)(O)CO', '[15*][C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1', ['8', '15']]] |
CC(=O)Nc1cc2c(cc1O)C(c1ccccc1)CN(C)CC2 | {
"ESOL (logS)": -4.7858134,
"LogP": 2.9704000000000006,
"Molecular Weight": 310.3970000000001,
"QED": 0.8385788286233158
} | C19H22N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cc2c(cc1O)C(c1ccccc1)CN(C)CC2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1O)C(c1ccccc1)CN(C)CC2', ['5', '16']]] |
CCCNC(=O)C[NH2+]C[C@@H]1Cc2ccccc2S1 | {
"ESOL (logS)": -6.1610824,
"LogP": 0.7930000000000006,
"Molecular Weight": 265.402,
"QED": 0.7987684401123165
} | C14H21N2OS+ | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[13*][C@@H]1Cc2ccccc2S1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1Cc2ccccc2S1', ['8', '13']]] |
N#Cc1cccc(-c2nccn2CCOc2cccc3cccnc23)c1 | {
"ESOL (logS)": -7.8712506000000015,
"LogP": 4.048980000000003,
"Molecular Weight": 340.386,
"QED": 0.5496985347915372
} | C21H16N4O | ['[16*]c1cccc(C#N)c1', '[9*]n1ccnc1[14*]', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1cccc2cccnc12'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2cccnc12', ['3', '16']], ['[4*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[9*]n1ccnc1[14*]', '[16*]c1cccc(C#N)c1', ['14', '16']]] |
COc1cccc(C[NH+]2CCN(CC(N)=O)[C@@H](C)C2)c1 | {
"ESOL (logS)": -4.475716200000002,
"LogP": -0.7304999999999973,
"Molecular Weight": 278.376,
"QED": 0.7464150092836916
} | C15H24N3O2+ | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CC[NH+]([5*])C[C@@H]1C', '[4*]CC(N)=O'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC[NH+]([5*])C[C@@H]1C', ['4', '5']], ['[4*]CC(N)=O', '[5*]N1CC[NH+]([5*])C[C@@H]1C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cc(C[NH+]2CC[C@@H](Oc3cccnc3)C2)c(C)n1C1CC1 | {
"ESOL (logS)": -6.5178646,
"LogP": 2.071039999999999,
"Molecular Weight": 312.43700000000007,
"QED": 0.9163396692630067
} | C19H26N3O+ | ['[9*]n1c(C)cc([16*])c1C', '[4*]C[8*]', '[5*][NH+]1CC[C@@H]([15*])C1', '[3*]O[3*]', '[16*]c1cccnc1', '[15*]C1CC1'] | [['[3*]O[3*]', '[5*][NH+]1CC[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]C[8*]', '[5*][NH+]1CC[C@@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '16']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']]] |
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)n1 | {
"ESOL (logS)": -10.354600600000003,
"LogP": 4.543200000000003,
"Molecular Weight": 483.9330000000002,
"QED": 0.3023476766755247
} | C23H18ClN3O5S | ['[14*]c1nc(S(=O)(=O)CCC)ncc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(S(=O)(=O)CCC)ncc1Cl', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCN(CC)CC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC1=O | {
"ESOL (logS)": -25.513961999999996,
"LogP": -4.251800000000001,
"Molecular Weight": 1245.5799999999992,
"QED": 0.03131581998397986
} | C59H104N16O13 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([15*])CCNC1=O', '[8*]CCN', '[8*]CC(C)C', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCN', '[5*]N[5*]', '[1*]C(=O)[C@... | [['[1*]C(=O)[C@@H]([4*])CCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]... |
Cc1nc(CN2CCN(C(=O)OC(C)(C)C)CC2)no1 | {
"ESOL (logS)": -3.5758864,
"LogP": 1.43072,
"Molecular Weight": 282.344,
"QED": 0.8168633199030835
} | C13H22N4O3 | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']]] |
COc1cc(/C=C2\N=C3NCCCC(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1 | {
"ESOL (logS)": -7.615186200000003,
"LogP": 3.992220000000003,
"Molecular Weight": 445.49800000000016,
"QED": 0.6166926243889853
} | C25H24FN5O2 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1N=C2NCCCC([13*])N2C1=O', '[16*]c1ccc(F)cc1', '[9*]n1cnc(C)c1'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1N=C2NCCCC([13*])N2C1=O', ['7', '7']], ['[9*]n1cnc(C)c1', '[7*]=Cc1ccc([16*])c([16*])c1', ['9', '16']], ['[7*]=C1N=C2NCCCC([13*])N2C1=O', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CCN(CC)P(=O)(Nc1ccc([N+](=O)[O-])cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -14.029084400000006,
"LogP": 5.191400000000004,
"Molecular Weight": 543.9520000000003,
"QED": 0.19066751172601812
} | C24H27ClN7O4P | ['[9*]n1nc(C)c(P(=O)(Nc2ccc([N+](=O)[O-])cc2)N(CC)CC)c1[14*]', '[8*]CCC#N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c(P(=O)(Nc2ccc([N+](=O)[O-])cc2)N(CC)CC)c1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*]CCC#N', '[9*]n1nc(C)c(P(=O)(Nc2ccc([N+](=O)[O-])cc2)N(CC)CC)c1[14*]', ['8', '9']]] |
COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1Cl | {
"ESOL (logS)": -10.850547400000004,
"LogP": 6.521480000000004,
"Molecular Weight": 450.3250000000003,
"QED": 0.3396267785950583
} | C24H17Cl2N3O2 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c(Cl)c1', '[7*]=C(C#N)c1nc2ccccc2[nH]1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[7*]=Cc1cc([16*])c([16*])c(Cl)c1', '[7*]=C(C#N)c1nc2ccccc2[nH]1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
c1cc2cn[nH]c2cc1-n1nnc2nc(Nc3ccn(C4CCOCC4)n3)ncc21 | {
"ESOL (logS)": -6.001408400000001,
"LogP": 2.3784,
"Molecular Weight": 402.42200000000025,
"QED": 0.4694605876465254
} | C19H18N10O | ['[16*]c1ccc2cn[nH]c2c1', '[9*]n1nnc2nc([14*])ncc21', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[15*]C1CCOCC1'] | [['[5*]N[5*]', '[9*]n1nnc2nc([14*])ncc21', ['5', '14']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[9*]n1ccc([14*])n1', '[15*]C1CCOCC1', ['9', '15']], ['[9*]n1nnc2nc([14*])ncc21', '[16*]c1ccc2cn[nH]c2c1', ['9', '16']]] |
O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1.[Na+] | {
"ESOL (logS)": -4.3174592,
"LogP": 0.8689000000000004,
"Molecular Weight": 350.331,
"QED": 0.4300162530241231
} | C16H11N2NaO4S | ['O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1', '[Na+]'] | [] |
NCCn1cc(C(=O)N2CCCCCC2c2cccc(F)c2)nn1 | {
"ESOL (logS)": -5.802690999999999,
"LogP": 2.1334,
"Molecular Weight": 331.3949999999999,
"QED": 0.9309438287997664
} | C17H22FN5O | ['[8*]CCN', '[9*]n1cc([14*])nn1', '[1*]C([6*])=O', '[5*]N1CCCCCC1[13*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[8*]CCN', '[9*]n1cc([14*])nn1', ['8', '9']], ['[5*]N1CCCCCC1[13*]', '[16*]c1cccc(F)c1', ['13', '16']]] |
C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1OC3(CC=C12)C(=O)c1ccccc1C3=O | {
"ESOL (logS)": -6.272312400000005,
"LogP": 5.145200000000005,
"Molecular Weight": 448.5220000000003,
"QED": 0.3818120584121056
} | C29H24N2O3 | ['[9*]n1ncc2c1C=C1CC[C@@H]3OC4(CC=C3[C@@]1(C)C2)C(=O)c1ccccc1C4=O', '[16*]c1ccccc1'] | [['[9*]n1ncc2c1C=C1CC[C@@H]3OC4(CC=C3[C@@]1(C)C2)C(=O)c1ccccc1C4=O', '[16*]c1ccccc1', ['9', '16']]] |
N#CC(CO)(Cc1ccc(F)cc1)c1nc(-c2ccccc2)cs1 | {
"ESOL (logS)": -7.793838800000001,
"LogP": 3.9455800000000023,
"Molecular Weight": 338.407,
"QED": 0.7663111047211518
} | C19H15FN2OS | ['[8*]CC([8*])(C#N)CO', '[16*]c1ccc(F)cc1', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[8*]CC([8*])(C#N)CO', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CC([8*])(C#N)CO', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)c1c[nH]c(C(=O)NC2CCCN(C(=O)OC(C)(C)C)C2)c1 | {
"ESOL (logS)": -5.2218628,
"LogP": 2.3466000000000005,
"Molecular Weight": 335.40400000000005,
"QED": 0.8295281995668626
} | C17H25N3O4 | ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc... |
O=C(c1cc(NCCCCc2ccccn2)ccn1)N1CCOCC1 | {
"ESOL (logS)": -8.236441400000002,
"LogP": 2.383800000000001,
"Molecular Weight": 340.42700000000025,
"QED": 0.7840259000746375
} | C19H24N4O2 | ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[4*]CCCC[8*]', '[14*]c1ccccn1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']], ['[4*]CCCC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cn1ccc(C(=O)Nc2ccccc2-n2cncn2)cc1=O | {
"ESOL (logS)": -4.1964014,
"LogP": 1.2182999999999997,
"Molecular Weight": 295.3020000000001,
"QED": 0.7873377619856697
} | C15H13N5O2 | ['[16*]c1ccn(C)c(=O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1', ['6', '16']], ['[9*]n1cncn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
Cl.N[C@H]1CC[C@H](N[C@@H]2[C@H]3Cc4ccccc4[C@H]32)CC1 | {
"ESOL (logS)": -4.4265074,
"LogP": 2.6060000000000008,
"Molecular Weight": 278.8270000000001,
"QED": 0.8727337884458016
} | C16H23ClN2 | ['Cl', '[15*][C@H]1CC[C@H](N)CC1', '[5*]N[5*]', '[15*][C@@H]1[C@H]2Cc3ccccc3[C@@H]12'] | [['[5*]N[5*]', '[15*][C@H]1CC[C@H](N)CC1', ['5', '15']], ['[5*]N[5*]', '[15*][C@@H]1[C@H]2Cc3ccccc3[C@@H]12', ['5', '15']]] |
CN(C)c1cccc(-n2ccnc2C(=O)NC2CC2)c1 | {
"ESOL (logS)": -5.2992982,
"LogP": 1.8304999999999998,
"Molecular Weight": 270.336,
"QED": 0.9218305095638064
} | C15H18N4O | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[9*]n1ccnc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1ccnc1[14*]', ['6', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1cccc([16*])c1', ['9', '16']]] |
O=C(Nc1ccc2[nH]ccc2c1)c1csc(Nc2ccc3[nH]ncc3c2)n1 | {
"ESOL (logS)": -7.360317800000001,
"LogP": 4.496600000000002,
"Molecular Weight": 374.42900000000003,
"QED": 0.372239809266799
} | C19H14N6OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]ccc2c1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ccc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']]] |
C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](OC)C(C)(C)[C@@H](CC(O)CCC/C=C/C=C/C(=O)O)O2)O[C@H](C)[C@@H]1C | {
"ESOL (logS)": -15.739009200000002,
"LogP": 3.0968000000000018,
"Molecular Weight": 597.7460000000003,
"QED": 0.07282688103012072
} | C31H51NO10 | ['[13*]C1([13*])CC(=C)[C@@H](C)[C@@H](C)O1', '[3*]OC', '[1*]C(=O)[C@H]([8*])O', '[5*]N[5*]', '[4*]C([4*])[8*]', '[3*]OC', '[13*][C@@H]1C[C@@H]([15*])C(C)(C)[C@@H]([13*])O1', '[3*]OC', '[7*]=CCCCC(O)C[8*]', '[7*]=CC=[7*]', '[7*]=CC(=O)O'] | [['[1*]C(=O)[C@H]([8*])O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*]C1([13*])CC(=C)[C@@H](C)[C@@H](C)O1', ['3', '4']], ['[3*]OC', '[4*]C([4*])[8*]', ['3', '4']], ['[3*]OC', '[13*][C@@H]1C[C@@H]([15*])C(C)(C)[C@@H]([13*])O1', ['3', '15']], ['[4*]C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=CCCCC(O)C[8*]', '[7*]=CC=[... |
O=c1cc(N2CCOCC2)oc2cc(OCCOc3ccc(Cl)cc3)ccc12 | {
"ESOL (logS)": -8.732149200000002,
"LogP": 3.740800000000003,
"Molecular Weight": 401.84600000000006,
"QED": 0.5862551091318914
} | C21H20ClNO5 | ['[14*]c1cc(=O)c2ccc([16*])cc2o1', '[5*]N1CCOCC1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2ccc([16*])cc2o1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1cc(=O)c2ccc([16*])cc2o1', ['5', '14']]] |
O=C(COC(=O)c1ccc(F)cc1F)Nc1cc(F)cc(F)c1 | {
"ESOL (logS)": -6.4790996000000005,
"LogP": 3.038500000000001,
"Molecular Weight": 327.233,
"QED": 0.6936044363354835
} | C15H9F4NO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', '[5*]N[5*]', '[16*]c1cc(F)cc(F)c1'] | [['[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*]N[5*]', '[16*]c1cc(F)cc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
CCCc1cnc(N)c(CNC(=S)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n1 | {
"ESOL (logS)": -8.624903200000002,
"LogP": 3.8449000000000026,
"Molecular Weight": 416.5510000000002,
"QED": 0.5252327506125991
} | C20H28N6O2S | ['[8*]CCC', '[14*]c1cnc(N)c([14*])n1', '[4*]C[8*]', '[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCC', '[14*]c1cnc(N)c([14*... |
COC(=O)[C@@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccc(OC)c(OC)c1 | {
"ESOL (logS)": -8.866854,
"LogP": 2.0286999999999997,
"Molecular Weight": 401.4150000000002,
"QED": 0.3522213986901419
} | C21H23NO7 | ['[3*]OC', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc(O)c(O)c1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)[C@H]([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])c([16*])c1'... |
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