smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COC(=O)c1cccc(CCNC(=O)Nc2ccnc(C)c2)c1 | {
"ESOL (logS)": -6.687530000000001,
"LogP": 2.540820000000001,
"Molecular Weight": 313.357,
"QED": 0.8313300900727844
} | C17H19N3O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccnc(C)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', ... |
Cc1cccc(C(=O)NCc2cccc(OCc3ccccn3)c2)c1 | {
"ESOL (logS)": -8.533281200000001,
"LogP": 3.899020000000002,
"Molecular Weight": 332.403,
"QED": 0.744684896837176
} | C21H20N2O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '1... |
CN1C(=O)CCc2cc(NS(=O)(=O)Cc3ccc(F)cc3)ccc21 | {
"ESOL (logS)": -6.382331800000001,
"LogP": 2.6766000000000005,
"Molecular Weight": 348.39900000000006,
"QED": 0.9237147032002442
} | C17H17FN2O3S | ['[16*]c1ccc2c(c1)CCC(=O)N2C', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2C', ['5', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1ccc(Cl)cc1NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 | {
"ESOL (logS)": -12.270830400000005,
"LogP": 7.193800000000004,
"Molecular Weight": 513.0220000000003,
"QED": 0.24096403826703452
} | C28H21ClN4O2S | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1', ['7', '7']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]... |
Cc1nc(CCNC(=O)C2CNC(=O)N2)cs1 | {
"ESOL (logS)": -3.7834735999999998,
"LogP": -0.2083800000000004,
"Molecular Weight": 254.31500000000003,
"QED": 0.6950827422335546
} | C10H14N4O2S | ['[14*]c1csc(C)n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CNC(=O)N1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CNC(=O)N1', ['6', '13']], ['[4*]CC[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CN(C)C(=O)c1cccc(S(=O)(=O)Oc2ccc(CC#N)cc2)c1 | {
"ESOL (logS)": -6.7452038000000005,
"LogP": 2.22218,
"Molecular Weight": 344.39200000000005,
"QED": 0.776235607706933
} | C17H16N2O4S | ['[5*]N(C)C', '[1*]C([6*])=O', '[3*]OS(=O)(=O)c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', '[8*]CC#N'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]OS(=O)(=O)c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[3*]OS(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[8*]CC#N', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCC(c1cccs1)N1CCOCC1)c1ccccn1 | {
"ESOL (logS)": -6.3381988,
"LogP": 1.9464000000000001,
"Molecular Weight": 317.41399999999993,
"QED": 0.9156189933868202
} | C16H19N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1cccs1', '[5*]N1CCOCC1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]CC([4*])[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc([C@]23CCN(S(=O)(=O)c4ccc(C)cc4)[C@H]2[C@H](CO)C2(CC3)OCC(C)(C)CO2)cc1OC | {
"ESOL (logS)": -9.582764200000003,
"LogP": 3.884820000000003,
"Molecular Weight": 545.6980000000004,
"QED": 0.5887052237431305
} | C29H39NO7S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CC[C@]2([15*])CCC3(OCC(C)(C)CO3)[C@@H]([15*])[C@H]12', '[12*]S(=O)(=O)c1ccc(C)cc1', '[8*]CO', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CC[C@]2([15*])CCC3(OCC(C)(C)CO3)[C@@H]([15*])[C@H]12', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[8*]CO', '[5*]N1CC[C@]2([15*])CCC3(OCC(C)(C)CO3)[C@@H]([15*])[C@H]12', ['8', '15']], ['[5*]N1CC[C@]... |
Cc1ccc(C(=O)NCc2ccc(N3CCCCC3=O)cc2)cc1 | {
"ESOL (logS)": -6.769339200000001,
"LogP": 3.4419200000000023,
"Molecular Weight": 322.408,
"QED": 0.9371801728606531
} | C20H22N2O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
O=C(CC(O)c1cccc(F)c1)N1CCC[C@H]1CO | {
"ESOL (logS)": -4.903734999999999,
"LogP": 1.2325,
"Molecular Weight": 267.2999999999999,
"QED": 0.8623364952482645
} | C14H18FNO3 | ['[1*]C(=O)CC([8*])O', '[16*]c1cccc(F)c1', '[5*]N1CCC[C@H]1[13*]', '[8*]CO'] | [['[1*]C(=O)CC([8*])O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[8*]CO', '[5*]N1CCC[C@H]1[13*]', ['8', '13']], ['[1*]C(=O)CC([8*])O', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1cc(CCc2ccccc2)cc(=O)o1 | {
"ESOL (logS)": -4.978491399999999,
"LogP": 2.7334200000000006,
"Molecular Weight": 214.264,
"QED": 0.7859910156970065
} | C14H14O2 | ['[16*]c1cc(C)oc(=O)c1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[16*]c1cc(C)oc(=O)c1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
OC(CCCCN1Cc2c(n(-c3ccc(F)cc3)c3ccc(F)cc23)C1)c1ccc(F)cc1 | {
"ESOL (logS)": -11.497523800000003,
"LogP": 6.267300000000006,
"Molecular Weight": 450.5040000000002,
"QED": 0.3364198925311867
} | C27H25F3N2O | ['[4*]CCCCC([8*])O', '[5*]N1Cc2c(n([9*])c3ccc(F)cc23)C1', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[4*]CCCCC([8*])O', '[5*]N1Cc2c(n([9*])c3ccc(F)cc23)C1', ['4', '5']], ['[4*]CCCCC([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']], ['[5*]N1Cc2c(n([9*])c3ccc(F)cc23)C1', '[16*]c1ccc(F)cc1', ['9', '16']]] |
C=C1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(C)(C)[C@H]2O[C@@H]2[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O | {
"ESOL (logS)": -12.650654400000004,
"LogP": 4.759200000000004,
"Molecular Weight": 776.8320000000001,
"QED": 0.1545512734372679
} | C42H48O14 | ['[15*][C@@H]1[C@@H]2[C@@H]([15*])C(=C)[C@H]([15*])[C@@H]([15*])[C@@H]([15*])C(C)(C)[C@H]3O[C@@H]3[C@@H](C)C(=O)[C@@]2([15*])C[C@@H]1C', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]2[C@@H]([15*])C(=C)[C@H]([15*])[C@... |
COc1cc(OC)cc(C(=O)N(C)Cc2ccc(O)cc2)c1 | {
"ESOL (logS)": -6.767728400000001,
"LogP": 2.6816000000000013,
"Molecular Weight": 301.342,
"QED": 0.922167655322302
} | C17H19NO4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CN(CCO)C(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C | {
"ESOL (logS)": -8.2050278,
"LogP": 0.9376999999999993,
"Molecular Weight": 437.46400000000006,
"QED": 0.4674011160369414
} | C20H23N9O3 | ['[5*]N([5*])C', '[4*]CCO', '[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])c([14*])n1', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1cncnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1c([16*])cnn1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cncnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1c([16... |
O=C(C[NH+]1CCN(C(=O)c2cccc3cccnc23)CC1)Nc1ccc(F)cc1 | {
"ESOL (logS)": -5.761919400000002,
"LogP": 1.3533000000000004,
"Molecular Weight": 393.4420000000002,
"QED": 0.703414494690536
} | C22H22FN4O2+ | ['[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', '[1*]C([6*])=O', '[16*]c1cccc2cccnc12', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC[NH+]([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2cccnc12', ['6', '16']]] |
CCN(CC)CCNc1nc(-c2[nH]c3ccccc3c2Cl)nc2ccccc12 | {
"ESOL (logS)": -10.332992400000002,
"LogP": 5.185200000000004,
"Molecular Weight": 393.9220000000001,
"QED": 0.45358562108091743
} | C22H24ClN5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', '[14*]c1[nH]c2ccccc2c1Cl'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[14*]c1nc([14*])c2ccccc2n1', '[14*]c1[nH]c2ccccc2c1Cl', ['14', '14']]] |
O=C(Nc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(CCCc4ccccc4)CC3)ccc2o1 | {
"ESOL (logS)": -10.941089800000006,
"LogP": 5.330000000000005,
"Molecular Weight": 498.57900000000035,
"QED": 0.35838030553395767
} | C30H30N2O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[14*]c1cc2cc([16*])ccc2o1', '[5*]N1CCC([15*])(O)CC1', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2o1', ['6', '14']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCC([15*])(O)CC1', '[14*]c1cc2cc([16*])ccc2o1', ['15... |
O=C(CCCNC(=O)c1ccco1)NC1CCOc2ccccc21 | {
"ESOL (logS)": -7.4505296,
"LogP": 2.4296000000000006,
"Molecular Weight": 328.36800000000005,
"QED": 0.7981967028176905
} | C18H20N2O4 | ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]NC1CCOc2ccccc21'] | [['[1*]C(=O)CCC[4*]', '[5*]NC1CCOc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
O=C1CCCc2[nH]c(=O)c(C(=O)NCCc3cccc(F)c3)cc21 | {
"ESOL (logS)": -5.769191599999999,
"LogP": 2.0054999999999996,
"Molecular Weight": 328.343,
"QED": 0.9008997645982191
} | C18H17FN2O3 | ['[16*]c1cc2c([nH]c1=O)CCCC2=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCCC2=O', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1nn(C)c(C)c1C(C)NC(=O)c1cccc(-n2ccnc2)c1 | {
"ESOL (logS)": -6.118673200000001,
"LogP": 2.7136400000000007,
"Molecular Weight": 323.40000000000003,
"QED": 0.8026883052260988
} | C18H21N5O | ['[16*]c1c(C)nn(C)c1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1c(C)nn(C)c1C', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cn1cc(C(=O)NCCc2ccccc2)c(=O)c2cccc(F)c21 | {
"ESOL (logS)": -6.216564000000002,
"LogP": 2.650100000000001,
"Molecular Weight": 324.3550000000001,
"QED": 0.8019998548916955
} | C19H17FN2O2 | ['[16*]c1cn(C)c2c(F)cccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2c(F)cccc2c1=O', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cl.O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(OC4CCNCC4)cc3)o2)n1 | {
"ESOL (logS)": -10.400893800000002,
"LogP": 3.802900000000002,
"Molecular Weight": 457.9140000000002,
"QED": 0.49063948250433875
} | C23H24ClN3O5 | ['Cl', '[6*]C(=O)O', '[14*]c1cccc([14*])n1', '[14*]c1cnc([14*])o1', '[6*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[15*]C1CCNCC1'] | [['[3*]O[3*]', '[15*]C1CCNCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[6*]C(=O)CC[8*]', '[14*]c1cnc([14*])o1', ['6', '14']], ['[6*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cccc([14*])n1', '[14*]c1cnc([14*])o1', ['14',... |
CNc1cc(-c2cc(Br)cs2)nc(C)n1 | {
"ESOL (logS)": -4.842092000000001,
"LogP": 3.3177200000000013,
"Molecular Weight": 284.182,
"QED": 0.9189186734359205
} | C10H10BrN3S | ['[5*]NC', '[14*]c1cc([14*])nc(C)n1', '[14*]c1cc(Br)cs1'] | [['[5*]NC', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[14*]c1cc([14*])nc(C)n1', '[14*]c1cc(Br)cs1', ['14', '14']]] |
C[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1CN | {
"ESOL (logS)": -9.464953000000005,
"LogP": 5.219080000000004,
"Molecular Weight": 510.47300000000035,
"QED": 0.5057697444812592
} | C26H29Cl2N7 | ['[9*]n1nc(C#N)c2ncc(C3=CC[C@H]([15*])[C@H](C)C3)nc21', '[8*]C([8*])C', '[16*]c1ccc(Cl)cc1Cl', '[5*]N1CCC[C@H]1[13*]', '[8*]CN'] | [['[5*]N1CCC[C@H]1[13*]', '[9*]n1nc(C#N)c2ncc(C3=CC[C@H]([15*])[C@H](C)C3)nc21', ['5', '15']], ['[8*]C([8*])C', '[9*]n1nc(C#N)c2ncc(C3=CC[C@H]([15*])[C@H](C)C3)nc21', ['8', '9']], ['[8*]CN', '[5*]N1CCC[C@H]1[13*]', ['8', '13']], ['[8*]C([8*])C', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
NCCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O | {
"ESOL (logS)": -9.691061600000001,
"LogP": 0.7167000000000001,
"Molecular Weight": 418.3130000000001,
"QED": 0.4443541027785572
} | C15H20BrN3O4S | ['[1*]C(=O)CCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C(=O)CCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[1... |
O=C(NCc1noc(COc2ccccc2)n1)C1CCCC1 | {
"ESOL (logS)": -7.2989952,
"LogP": 2.455,
"Molecular Weight": 301.3460000000002,
"QED": 0.8864798380463631
} | C16H19N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
COCCn1c(C)cc(C(=O)CSc2ncc(F)c(N)n2)c1C | {
"ESOL (logS)": -7.9998428,
"LogP": 2.23764,
"Molecular Weight": 338.4080000000001,
"QED": 0.47348858446524994
} | C15H19FN4O2S | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1ncc(F)c(N)n1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[11*]S[11*]', '[14*]c1ncc(F)c(N)n1', ['11', '14']]] |
O=C1CN(C(=O)CNC(=O)c2cc(F)cc(F)c2)CCN1 | {
"ESOL (logS)": -3.3544082,
"LogP": -0.3469999999999999,
"Molecular Weight": 297.261,
"QED": 0.8004885987757494
} | C13H13F2N3O3 | ['[5*]N1CCNC(=O)C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', ['6', '16']]] |
Cc1ccnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1 | {
"ESOL (logS)": -5.211220200000001,
"LogP": 2.15282,
"Molecular Weight": 353.37800000000016,
"QED": 0.9144658576269359
} | C19H19N3O4 | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)OCCO2', ['10', '16']]] |
CC(Cc1cnccn1)NC(=O)c1ccc2cccc(F)c2n1 | {
"ESOL (logS)": -5.9847454,
"LogP": 2.5249000000000006,
"Molecular Weight": 310.33200000000005,
"QED": 0.8038279743319168
} | C17H15FN4O | ['[4*]C(C)C[8*]', '[14*]c1cnccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2cccc(F)c2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2cccc(F)c2n1', ['6', '14']], ['[4*]C(C)C[8*]', '[14*]c1cnccn1', ['8', '14']]] |
CS(=O)(=O)c1ccc(NCc2ccc(F)cc2)cn1 | {
"ESOL (logS)": -5.6168778,
"LogP": 2.2363,
"Molecular Weight": 280.324,
"QED": 0.9327505307949636
} | C13H13FN2O2S | ['[16*]c1ccc(S(C)(=O)=O)nc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)nc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
OCc1ccc2ccn(Cc3ccccc3F)c2c1 | {
"ESOL (logS)": -5.5370404,
"LogP": 3.3210000000000015,
"Molecular Weight": 255.29199999999997,
"QED": 0.7627261039794678
} | C16H14FNO | ['[8*]CO', '[9*]n1ccc2ccc([16*])cc21', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[8*]C[8*]', '[9*]n1ccc2ccc([16*])cc21', ['8', '9']], ['[8*]CO', '[9*]n1ccc2ccc([16*])cc21', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CC(=O)Nc1ccc(F)c(C(=O)N2CC[C@H](Cc3ccccc3)C2)c1 | {
"ESOL (logS)": -6.910474600000002,
"LogP": 3.4889000000000028,
"Molecular Weight": 340.398,
"QED": 0.9261437857590188
} | C20H21FN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])C1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CC[C@H]([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1cc(F)ccc1-n1nccn1 | {
"ESOL (logS)": -7.8543834000000015,
"LogP": 3.3683000000000005,
"Molecular Weight": 449.4120000000001,
"QED": 0.5800486068866667
} | C20H19F4N7O | ['[15*][C@H]1CCC[C@@]1([15*])C', '[5*]N[5*]', '[14*]c1cnc([14*])cn1', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1[16*]', '[9*]n1nccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*][C@H]1CCC[C@@]1([15*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])cn1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CCC[C@@]1([15*])C', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1cnc([14*])cn1', ['8', ... |
CSc1nc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -6.913537400000002,
"LogP": 3.557400000000002,
"Molecular Weight": 365.8670000000001,
"QED": 0.6612710096064093
} | C15H12ClN3O2S2 | ['[11*]SC', '[14*]c1nc([14*])n(S(=O)(=O)c2ccccc2)n1', '[16*]c1ccc(Cl)cc1'] | [['[11*]SC', '[14*]c1nc([14*])n(S(=O)(=O)c2ccccc2)n1', ['11', '14']], ['[14*]c1nc([14*])n(S(=O)(=O)c2ccccc2)n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=C(c1cccs1)N1CCCC(OCc2cc(F)cc(F)c2)C1 | {
"ESOL (logS)": -7.117875200000001,
"LogP": 3.8477000000000032,
"Molecular Weight": 337.391,
"QED": 0.8480789127835634
} | C17H17F2NO2S | ['[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N1CCCC([15*])C1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
CN(C)CCCC(c1ccc(Cl)cc1)c1ccccn1 | {
"ESOL (logS)": -8.590177400000002,
"LogP": 4.208700000000003,
"Molecular Weight": 288.822,
"QED": 0.7914845593965636
} | C17H21ClN2 | ['[5*]N(C)C', '[4*]CCCC([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[14*]c1ccccn1'] | [['[4*]CCCC([8*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCCC([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]CCCC([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(Cc1ccccc1F)Nc1nnc2n1CCCC2 | {
"ESOL (logS)": -4.6495148,
"LogP": 1.9346999999999999,
"Molecular Weight": 274.29900000000004,
"QED": 0.9300533476080924
} | C14H15FN4O | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[14*]c1nnc2n1CCCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc2n1CCCC2', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1 | {
"ESOL (logS)": -10.073750400000003,
"LogP": 5.176800000000005,
"Molecular Weight": 461.67200000000014,
"QED": 0.5542632498859528
} | C24H32FN3OS2 | ['[10*]N1C(=O)C2(CCCC2)SC1C', '[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1csc2cc(F)ccc12'] | [['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1csc2cc(F)ccc12', ['5', '16']], ['[4*]CCCC[8*]', '[10*]N1C(=O)C2(CCCC2)SC1C', ['8', '10']]] |
COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCN3CCOCC3)ccc2c1=O | {
"ESOL (logS)": -7.654081800000002,
"LogP": 0.8087000000000009,
"Molecular Weight": 438.4840000000003,
"QED": 0.565645079488352
} | C23H26N4O5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['8', '9']], ['[8*]C[... |
CCCCC1CN(S(=O)(=O)C2CCN(C=O)CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 | {
"ESOL (logS)": -11.411427800000004,
"LogP": 3.6330400000000047,
"Molecular Weight": 616.8730000000002,
"QED": 0.4108070238425531
} | C32H52N6O4S | ['[8*]CCCC', '[5*]N1CCC2(CC1)CCN([5*])CC2[15*]', '[12*]S(=O)(=O)C1CCN(C=O)CC1', '[5*]N1CCC([15*])(C)CC1', '[1*]C([6*])=O', '[16*]c1c(C)ncnc1C'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(C)CC1', ['1', '5']], ['[5*]N1CCC([15*])(C)CC1', '[5*]N1CCC2(CC1)CCN([5*])CC2[15*]', ['4', '5']], ['[5*]N1CCC2(CC1)CCN([5*])CC2[15*]', '[12*]S(=O)(=O)C1CCN(C=O)CC1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1c(C)ncnc1C', ['6', '16']], ['[8*]CCCC', '[5*]N1CCC2(CC1)CCN([5*])CC2[15*]', ['... |
CNC(=O)Nc1nc(OC)nc(OC)c1SC | {
"ESOL (logS)": -4.4826885999999995,
"LogP": 0.9669999999999999,
"Molecular Weight": 258.303,
"QED": 0.7825863196580573
} | C9H14N4O3S | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc([14*])c([16*])c([14*])n1', '[3*]OC', '[3*]OC', '[11*]SC'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc([14*])c([16*])c([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1nc([14*])c([16*])c([14*])n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c([16*])c([14*])n1', ['5', '14']], ['[11*]SC', '[14*]c1nc([14*])c([16*])c([14... |
O=C(NCCCCNC(=O)c1cc2cc(O)c(O)cc2[nH]1)c1cc2cc(O)c(O)cc2[nH]1 | {
"ESOL (logS)": -8.333636,
"LogP": 2.4116,
"Molecular Weight": 438.44000000000017,
"QED": 0.1626052503358557
} | C22H22N4O6 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2cc(O)c(O)cc2[nH]1', '[14*]c1cc2cc(O)c(O)cc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc(O)c(O)cc2[nH]1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc2cc(O)c(O)cc2[nH]1', ['6', '14']]] |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@... | {
"ESOL (logS)": -69.93349280000007,
"LogP": -6.12285999999988,
"Molecular Weight": 2484.982999999998,
"QED": 0.011110613538768794
} | C118H186N32O27 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', ... |
COCCCCc1cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)ccc1O | {
"ESOL (logS)": -13.221362800000003,
"LogP": 4.317200000000003,
"Molecular Weight": 611.2140000000002,
"QED": 0.27365587081801035
} | C20H23I2NO5 | ['[3*]OC', '[4*]CCCC[8*]', '[16*]c1ccc(O)c([16*])c1', '[3*]O[3*]', '[16*]c1cc(I)c([16*])c(I)c1', '[8*]CC(N)C(=O)O'] | [['[3*]OC', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(I)c([16*])c(I)c1', ['3', '16']], ['[4*]CCCC[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*]CC(N)C(=O)O', '[16*]c1cc(I)c([16*])c(I)c1', ['8', '16']]] |
O=C(CN1CCSCC1)c1cc(O)c(O)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -4.835209,
"LogP": 1.2374999999999998,
"Molecular Weight": 298.32,
"QED": 0.37274688815334583
} | C12H14N2O5S | ['[4*]CC([6*])=O', '[5*]N1CCSCC1', '[16*]c1cc(O)c(O)c([N+](=O)[O-])c1'] | [['[4*]CC([6*])=O', '[5*]N1CCSCC1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1cc(O)c(O)c([N+](=O)[O-])c1', ['6', '16']]] |
Cn1ccnc1N1CCN(C(=O)c2c(F)cccc2F)CC1 | {
"ESOL (logS)": -4.001400200000001,
"LogP": 1.6607000000000003,
"Molecular Weight": 306.3160000000001,
"QED": 0.847199845249946
} | C15H16F2N4O | ['[14*]c1nccn1C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccn1C', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
CCc1nnc2n1CCN(C(=O)c1ccc(S(=O)(=O)CC)cc1)C2 | {
"ESOL (logS)": -5.377016600000001,
"LogP": 1.2900999999999998,
"Molecular Weight": 348.42800000000017,
"QED": 0.8310526797848061
} | C16H20N4O3S | ['[8*]CC', '[5*]N1CCn2c([14*])nnc2C1', '[1*]C([6*])=O', '[16*]c1ccc(S(=O)(=O)CC)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCn2c([14*])nnc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['6', '16']], ['[8*]CC', '[5*]N1CCn2c([14*])nnc2C1', ['8', '14']]] |
Clc1ccc2c(NCCCN3CCN(CCCN(CC4CC4)N4CCCCCC4)CC3)ccnc2c1 | {
"ESOL (logS)": -14.716245800000005,
"LogP": 5.200900000000005,
"Molecular Weight": 513.1740000000004,
"QED": 0.39385947586472336
} | C29H45ClN6 | ['[16*]c1ccnc2cc(Cl)ccc12', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCCN(C[8*])N1CCCCCC1', '[15*]C1CC1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCN(C[8*])N1CCCCCC1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[4*]CCCN(C[8*])N1CCCCCC1', '[15*]C1CC1', ['8', '15']]] |
CC(NN)c1ccccc1 | {
"ESOL (logS)": -2.6632945999999995,
"LogP": 1.2109,
"Molecular Weight": 136.19799999999998,
"QED": 0.47347438835475697
} | C8H12N2 | ['[8*]C(C)NN', '[16*]c1ccccc1'] | [['[8*]C(C)NN', '[16*]c1ccccc1', ['8', '16']]] |
Nc1ccc(Cl)c(C(=O)Nc2cccc3ncccc23)c1 | {
"ESOL (logS)": -5.181320000000001,
"LogP": 3.7227000000000015,
"Molecular Weight": 297.74500000000006,
"QED": 0.7083242327354443
} | C16H12ClN3O | ['[16*]c1cc(N)ccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2ncccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2ncccc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(N)ccc1Cl', ['6', '16']]] |
O=S(=O)(C/C(=N/Nc1ccccc1)c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.628067600000001,
"LogP": 3.976700000000003,
"Molecular Weight": 350.4430000000001,
"QED": 0.5403362983602032
} | C20H18N2O2S | ['O=S(=O)(C/C(=N/Nc1ccccc1)c1ccccc1)c1ccccc1'] | [] |
CN(C)c1c(Cl)cccc1NC(=O)NCCC(=O)N1CCCC1 | {
"ESOL (logS)": -6.911001800000002,
"LogP": 2.540000000000001,
"Molecular Weight": 338.83900000000017,
"QED": 0.8667786123792569
} | C16H23ClN4O2 | ['[5*]N(C)C', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']]] |
CCc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1C2O | {
"ESOL (logS)": -3.9076814,
"LogP": 1.7247000000000001,
"Molecular Weight": 295.342,
"QED": 0.5796659875291277
} | C17H17N3O2 | ['[8*]CC', '[16*]c1ccc2c(c1)C(O)c1cccc([16*])c1-2', '[6*]C(=O)N=C(N)N'] | [['[6*]C(=O)N=C(N)N', '[16*]c1ccc2c(c1)C(O)c1cccc([16*])c1-2', ['6', '16']], ['[8*]CC', '[16*]c1ccc2c(c1)C(O)c1cccc([16*])c1-2', ['8', '16']]] |
NC(=O)c1c(N2CCCC2)nc2sc3ccccc3n2c1=O | {
"ESOL (logS)": -3.8203230000000006,
"LogP": 1.6082999999999998,
"Molecular Weight": 314.37000000000006,
"QED": 0.7789845033510974
} | C15H14N4O2S | ['[6*]C(N)=O', '[14*]c1nc2sc3ccccc3n2c(=O)c1[16*]', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[14*]c1nc2sc3ccccc3n2c(=O)c1[16*]', ['5', '14']], ['[6*]C(N)=O', '[14*]c1nc2sc3ccccc3n2c(=O)c1[16*]', ['6', '16']]] |
COc1ccccc1C(NS(N)(=O)=O)C(C)(C)C | {
"ESOL (logS)": -5.151259,
"LogP": 1.5755,
"Molecular Weight": 272.36999999999995,
"QED": 0.8726798295347186
} | C12H20N2O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C(C)(C)C', '[5*]NS(N)(=O)=O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C(C)(C)C', '[5*]NS(N)(=O)=O', ['4', '5']], ['[4*]C([8*])C(C)(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(NS(C)(=O)=O)c3)[nH]c(=O)c12 | {
"ESOL (logS)": -9.912395600000004,
"LogP": 4.593700000000004,
"Molecular Weight": 526.8330000000002,
"QED": 0.3816873665676483
} | C21H18Cl3N5O3S | ['[8*]CC', '[9*]n1nc([14*])c2c(=O)[nH]c([14*])nc21', '[16*]c1c(Cl)cc(Cl)cc1Cl', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[9*]n1nc([14*])c2c(=O)[nH]c([14*])nc21', ['8', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])c2c(=O)[nH]c([14*])nc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nc([14*])c2c(=O)[nH]c([... |
CNCc1cc(C)n(-c2ccccc2OC)c1C | {
"ESOL (logS)": -5.828843800000001,
"LogP": 2.822140000000001,
"Molecular Weight": 244.338,
"QED": 0.8947353428565499
} | C15H20N2O | ['[5*]NC', '[4*]C[8*]', '[9*]n1c(C)cc([16*])c1C', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]NC', ['4', '5']], ['[4*]C[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '16']], ['[9*]n1c(C)cc([16*])c1C', '[16*]c1ccccc1[16*]', ['9', '16']]] |
Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccccc2)cc1 | {
"ESOL (logS)": -7.910540800000002,
"LogP": 5.153900000000004,
"Molecular Weight": 364.44900000000007,
"QED": 0.6722422870803246
} | C21H24N4O2 | ['[14*]c1cc([14*])n(C)n1', '[8*]C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)(C)C', '[14*]c1cc(... |
Cc1cccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCC(C)CC3)c1 | {
"ESOL (logS)": -7.578888400000004,
"LogP": 4.171420000000004,
"Molecular Weight": 389.49900000000025,
"QED": 0.8529858848722596
} | C24H27N3O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)C(c2ccccc2)=NC12CCC(C)CC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)C(c2ccccc2)=NC12CCC(C)CC2', ['8', '10']]] |
CCC(=O)Nc1ccc(NC(=O)c2ccc(O[C@H](C)CC)cc2)cc1 | {
"ESOL (logS)": -9.613383600000002,
"LogP": 4.464700000000003,
"Molecular Weight": 340.42300000000006,
"QED": 0.7815121839439739
} | C20H24N2O3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*][C@H](C)CC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*][C@H](C)CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([1... |
COc1cccc(-c2cc3nc(-c4cccnc4)c(C#N)c(N)n3n2)c1 | {
"ESOL (logS)": -5.494735800000001,
"LogP": 2.9207800000000006,
"Molecular Weight": 342.3620000000001,
"QED": 0.6139723835348421
} | C19H14N6O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1cc2nc([14*])c(C#N)c(N)n2n1', '[16*]c1cccnc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1cc2nc([14*])c(C#N)c(N)n2n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1cc2nc([14*])c(C#N)c(N)n2n1', '[16*]c1cccnc1', ['14', '16']]] |
COc1cccc(C2CC2C(=O)N2CCC(C)CC2C)c1 | {
"ESOL (logS)": -5.8806896,
"LogP": 3.445700000000002,
"Molecular Weight": 287.40299999999996,
"QED": 0.8519507752217014
} | C18H25NO2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[15*]C1CC1[15*]', '[1*]C([6*])=O', '[5*]N1CCC(C)CC1C'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1cccc([16*])c1', ['15', '16']]] |
Cc1cc(Cl)ccc1OCCCC(=O)NCc1cccs1 | {
"ESOL (logS)": -9.400590600000001,
"LogP": 4.1853200000000035,
"Molecular Weight": 323.84499999999997,
"QED": 0.7759941992573893
} | C16H18ClNO2S | ['[16*]c1ccc(Cl)cc1C', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CN(C)CCC1=C(C(C)(C)c2ccccn2)c2ccccc2C1 | {
"ESOL (logS)": -8.030112600000002,
"LogP": 4.320800000000004,
"Molecular Weight": 306.4530000000001,
"QED": 0.8175493391621168
} | C21H26N2 | ['[5*]N(C)C', '[4*]CCC1=C(C([8*])(C)C)c2ccccc2C1', '[14*]c1ccccn1'] | [['[4*]CCC1=C(C([8*])(C)C)c2ccccc2C1', '[5*]N(C)C', ['4', '5']], ['[4*]CCC1=C(C([8*])(C)C)c2ccccc2C1', '[14*]c1ccccn1', ['8', '14']]] |
COc1ccc(NC(=O)NCc2noc3ccccc23)cc1OC | {
"ESOL (logS)": -7.1025290000000005,
"LogP": 3.1667000000000014,
"Molecular Weight": 327.3400000000001,
"QED": 0.7515930248349165
} | C17H17N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc2ccccc12', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]... |
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)N[C@H](C)[C@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(OCc3ncn(C)n3)cc12 | {
"ESOL (logS)": -11.0613168,
"LogP": 2.6343000000000005,
"Molecular Weight": 574.469,
"QED": 0.30791493494838823
} | C26H29Cl2N7O4 | ['[6*]C(C)=O', '[9*]n1nc([14*])c2cc([16*])ccc21', '[1*]C(=O)C[8*]', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[15*][C@H]1CC1(Cl)Cl', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C(=O)C[8*]', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1nc([14*])c2cc([16*])ccc21', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', ... |
CC(C(=O)NCC(=O)N1CCCc2ccccc21)n1ccnc1 | {
"ESOL (logS)": -5.376723599999999,
"LogP": 1.5396999999999992,
"Molecular Weight": 312.373,
"QED": 0.9309900163469882
} | C17H20N4O2 | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', '[9*]n1ccnc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1ccnc1', ['8', '9']]] |
O=C(Cn1cnc2ccccc21)Nc1cnc(N2CCOCC2)nc1 | {
"ESOL (logS)": -5.1899082,
"LogP": 1.3015999999999996,
"Molecular Weight": 338.37100000000015,
"QED": 0.7717677248819141
} | C17H18N6O2 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
CCN(CC)S(=O)(=O)c1cnn(-c2ccccc2)c1 | {
"ESOL (logS)": -6.206827,
"LogP": 1.9028,
"Molecular Weight": 279.365,
"QED": 0.8397103833903443
} | C13H17N3O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[9*]n1cc(S([12*])(=O)=O)cn1', '[16*]c1ccccc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1cc(S([12*])(=O)=O)cn1', ['5', '12']], ['[9*]n1cc(S([12*])(=O)=O)cn1', '[16*]c1ccccc1', ['9', '16']]] |
CC(=O)N1C[C@H]2N[C@H](CC(c3ccc(OCCOc4ccc(Cl)cc4)cc3)=C2C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1 | {
"ESOL (logS)": -15.089596400000003,
"LogP": 6.6420000000000075,
"Molecular Weight": 655.0219999999998,
"QED": 0.24836195842614717
} | C34H34Cl3N3O4 | ['[1*]C(C)=O', '[1*]C(=O)C1=C(c2ccc([16*])cc2)C[C@@H]2CN([5*])C[C@H]1N2', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1Cl', '[15*]C1CC1'] | [['[1*]C(C)=O', '[1*]C(=O)C1=C(c2ccc([16*])cc2)C[C@@H]2CN([5*])C[C@H]1N2', ['1', '5']], ['[1*]C(=O)C1=C(c2ccc([16*])cc2)C[C@@H]2CN([5*])C[C@H]1N2', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=C(c2ccc([16*])cc2)C[C@@H]2CN([5... |
CCc1cccc(C)c1NC(=O)C(C)Sc1nc2c(c(=O)[nH]1)CCCC2 | {
"ESOL (logS)": -7.739793800000003,
"LogP": 3.6388200000000017,
"Molecular Weight": 371.5060000000002,
"QED": 0.6215035131261972
} | C20H25N3O2S | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nc2c(c(=O)[nH]1)CCCC2'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2c(c(=O)[nH]1)CCCC2', ['11', '14']]] |
COCCCCNC(=O)c1c(F)cccc1OC | {
"ESOL (logS)": -7.5929328,
"LogP": 1.9907000000000004,
"Molecular Weight": 255.289,
"QED": 0.757907849098774
} | C13H18FNO3 | ['[3*]OC', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc(F)c1[16*]', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1[16*]', ['6', '16']]] |
Cc1ccccc1C[C@H](C)NC(=O)/C=C/c1cnn(C)c1 | {
"ESOL (logS)": -6.601070600000002,
"LogP": 2.4891200000000007,
"Molecular Weight": 283.37500000000006,
"QED": 0.8569942145994563
} | C17H21N3O | ['[16*]c1ccccc1C', '[4*][C@@H](C)C[8*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1cnn(C)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cnn(C)c1', ['7', '7']], ['[4*][C@@H](C)C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
Clc1ccc2nc(CN3CCNCC3)cn2c1 | {
"ESOL (logS)": -3.4220715999999998,
"LogP": 1.3928999999999998,
"Molecular Weight": 250.73299999999998,
"QED": 0.8745638951926019
} | C12H15ClN4 | ['[14*]c1cn2cc(Cl)ccc2n1', '[4*]C[8*]', '[5*]N1CCNCC1'] | [['[4*]C[8*]', '[5*]N1CCNCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cn2cc(Cl)ccc2n1', ['8', '14']]] |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[... | {
"ESOL (logS)": -70.77197930000005,
"LogP": -5.0605299999998925,
"Molecular Weight": 2490.985999999998,
"QED": 0.009839395847738066
} | C121H184N30O27 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', ... |
CCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1 | {
"ESOL (logS)": -11.175833400000002,
"LogP": 4.712300000000004,
"Molecular Weight": 458.56200000000007,
"QED": 0.5283686933241489
} | C27H30N4O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[15*]C1CCCCC1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1', '[16*]c1cccnc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccnc1', ['5', '16']], ['[5*]N[5*]', '[15*]C... |
Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)CCCO4)c2C)cc1 | {
"ESOL (logS)": -10.221629000000007,
"LogP": 6.606660000000007,
"Molecular Weight": 459.5860000000003,
"QED": 0.4650669390687008
} | C29H33NO4 | ['[16*]c1ccc(C)cc1', '[14*]c1nc(C)c([16*])c([16*])c1C', '[4*][C@@H]([8*])C(=O)O', '[3*]O[3*]', '[4*]C(C)(C)C', '[16*]c1ccc2c(c1)CCCO2'] | [['[3*]O[3*]', '[4*][C@@H]([8*])C(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*][C@@H]([8*])C(=O)O', '[14*]c1nc(C)c([16*])c([16*])c1C', ['8', '16']], ['[14*]c1nc(C)c([16*])c([16*])c1C', '[16*]c1ccc(C)cc1', ['14', '16']], ['[14*]c1nc(C)c([16*])c([16*])c1C', '[16*]c1ccc2c(c1)CCCO2', ['16', '16']]] |
COCC(C)NC(=O)COc1ccc2c(c1)CCC2 | {
"ESOL (logS)": -6.7229654,
"LogP": 1.7051999999999996,
"Molecular Weight": 263.337,
"QED": 0.849588712738565
} | C15H21NO3 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']]] |
COc1cc(/C=C/C(=O)C(Cc2cn(CCCCNC(=O)CCC(=O)NCCCN3CCN(CCCNC(=O)CCN4CCN(CCCO[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@@H]6CC[C@@]6(C)[C@H]7CC[C@@H]6[C@H](C)CCCC(C)C)C5)CC4)CC3)nn2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O | {
"ESOL (logS)": -42.394993799999995,
"LogP": 10.561399999999999,
"Molecular Weight": 1369.888999999999,
"QED": 0.015464935691042273
} | C79H120N10O10 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[7*]=CC(=O)C(C[8*])C(=O)C=[7*]', '[9*]n1cc([14*])nn1', '[4*]CCCC[8*]', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(... | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]32)C1', ['3', '15']], ['[3*]OC', '[7*]=Cc1c... |
Cc1ccc2ncc(C(=O)Oc3cccc(-n4cccn4)c3)n2c1 | {
"ESOL (logS)": -5.5576838,
"LogP": 3.047620000000001,
"Molecular Weight": 318.336,
"QED": 0.4301398868479084
} | C18H14N4O2 | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']], ['[9*]n1cccn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CSc1ncn(Cc2cc(F)ccc2F)c(=O)c1C#N | {
"ESOL (logS)": -4.911377,
"LogP": 2.16338,
"Molecular Weight": 293.298,
"QED": 0.6425508324251389
} | C13H9F2N3OS | ['[11*]SC', '[9*]n1cnc([14*])c(C#N)c1=O', '[8*]C[8*]', '[16*]c1cc(F)ccc1F'] | [['[8*]C[8*]', '[9*]n1cnc([14*])c(C#N)c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']], ['[11*]SC', '[9*]n1cnc([14*])c(C#N)c1=O', ['11', '14']]] |
Cc1noc(C)c1C(C)NC(=O)Nc1ccc2c(c1)COC2 | {
"ESOL (logS)": -5.551079400000002,
"LogP": 3.204340000000001,
"Molecular Weight": 301.3460000000001,
"QED": 0.9123949776587785
} | C16H19N3O3 | ['[16*]c1c(C)noc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[4*]C([8*])C', '[16*]c1c(C)noc1C', ['8', '16']]] |
COC(=O)N1CCC(NC(=O)Cc2ccc(F)c(F)c2)CC1 | {
"ESOL (logS)": -4.9005682,
"LogP": 1.8542999999999998,
"Molecular Weight": 312.3160000000001,
"QED": 0.926543731009726
} | C15H18F2N2O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
Cc1cc(C)cc(NC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -7.682021199999999,
"LogP": 3.6950400000000014,
"Molecular Weight": 345.83000000000004,
"QED": 0.7715848562043074
} | C18H20ClN3O2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C(N)=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(c1ccc2[nH]nnc2c1)N1CC=C(c2c[nH]c3ncccc23)CC1 | {
"ESOL (logS)": -4.800274600000002,
"LogP": 2.763700000000001,
"Molecular Weight": 344.37800000000016,
"QED": 0.5849027033470484
} | C19H16N6O | ['[1*]C([6*])=O', '[16*]c1ccc2[nH]nnc2c1', '[5*]N1CC=C(c2c[nH]c3ncccc23)CC1'] | [['[1*]C([6*])=O', '[5*]N1CC=C(c2c[nH]c3ncccc23)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]nnc2c1', ['6', '16']]] |
Cc1c(CO)cccc1-c1cccc(O)c1 | {
"ESOL (logS)": -4.1861864,
"LogP": 2.8599200000000007,
"Molecular Weight": 214.26399999999998,
"QED": 0.8065861406545188
} | C14H14O2 | ['[16*]c1cccc([16*])c1C', '[8*]CO', '[16*]c1cccc(O)c1'] | [['[8*]CO', '[16*]c1cccc([16*])c1C', ['8', '16']], ['[16*]c1cccc([16*])c1C', '[16*]c1cccc(O)c1', ['16', '16']]] |
COc1ccc(-c2cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3o2)cc1 | {
"ESOL (logS)": -11.544792400000002,
"LogP": 6.693320000000005,
"Molecular Weight": 425.4840000000001,
"QED": 0.29057543500377314
} | C27H23NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc2ccc([16*])cc2o1', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc2ccc([16*])cc2o1', ['3', '16']], ['[4*]CC[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1cc2ccc([16*])cc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', ['14... |
CC(C)n1c(NC(=O)Nc2ccccc2F)c2ccccc2nc1=O | {
"ESOL (logS)": -6.143334600000001,
"LogP": 3.7605000000000013,
"Molecular Weight": 340.35800000000006,
"QED": 0.7620591873758205
} | C18H17FN4O2 | ['[8*]C(C)C', '[9*]n1c([14*])c2ccccc2nc1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])c2ccccc2nc1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[8*]C(C)C', '[9*]n1c([14*])c2ccccc2nc1=O', ['8', '9']]] |
O=C(Nc1ccccc1C(F)(F)F)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1 | {
"ESOL (logS)": -6.995662000000002,
"LogP": 3.7418000000000022,
"Molecular Weight": 458.44000000000017,
"QED": 0.7126626772682315
} | C23H21F3N4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[5*]N1CCN2C(=O)N([10*])C(=O)C2C1', '[15*][C@H]1C[C@@H]1[15*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN2C(=O)N([10*])C(=O)C2C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[5*]N1CCN2C(=O)N([10*])C(=O)C2C1', '[15*][C@H]1C[C@@H]1[15*]', ['10', '15']], ['[15*][C@H]1C[C@@H]1[15*... |
CC(C)(O)c1cn([C@H]2C[C@@H](C(=O)NC3(C(=O)C(N)=O)CCCCC3)N(C(=O)[C@@H](CC3CCCCC3)NC(=O)c3ccc(S(C)(=O)=O)cc3)C2)nn1 | {
"ESOL (logS)": -13.309792000000002,
"LogP": 1.693500000000001,
"Molecular Weight": 727.8850000000003,
"QED": 0.2316640221433468
} | C35H49N7O8S | ['[8*]C(C)(C)O', '[9*]n1cc([14*])nn1', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCCC1', '[6*]C(=O)C(N)=O', '[1*]C(=O)[C@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])C[C@H]... |
Cc1ccc(NC(=O)c2snnc2C)cc1NS(C)(=O)=O | {
"ESOL (logS)": -5.416304800000001,
"LogP": 1.77874,
"Molecular Weight": 326.4030000000001,
"QED": 0.8915868750963512
} | C12H14N4O3S2 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1snnc1C', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1snnc1C', ['6', '14']]] |
COc1ccc(NCC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | {
"ESOL (logS)": -8.284924600000002,
"LogP": 3.2543000000000015,
"Molecular Weight": 400.43800000000016,
"QED": 0.5189780856595416
} | C23H20N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC(=O)Nn1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(=O)Nn1c([14*])nc2ccccc2c1=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC(=O)Nn1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NCCOc1ccccc1)NCC1CN2CCCC2CO1 | {
"ESOL (logS)": -6.637825,
"LogP": 1.2278,
"Molecular Weight": 319.40500000000014,
"QED": 0.7742993569587263
} | C17H25N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCC2CO1'] | [['[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*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CN2CCCC2CO1', ['8', '13']]] |
COc1ccc(C2(O)C[N+](c3ccc(C)cc3)=C3CCCCN32)cc1.[Br-] | {
"ESOL (logS)": -4.632351,
"LogP": 0.39491999999999994,
"Molecular Weight": 417.3470000000001,
"QED": 0.7349259908195793
} | C21H25BrN2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*]C1(O)C[N+](c2ccc(C)cc2)=C2CCCCN21', '[Br-]'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*]C1(O)C[N+](c2ccc(C)cc2)=C2CCCCN21', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CCn1nccc1CNc1nncn1Cc1ccccc1 | {
"ESOL (logS)": -6.9261631999999995,
"LogP": 2.1548999999999996,
"Molecular Weight": 282.351,
"QED": 0.7523296949665962
} | C15H18N6 | ['[8*]CC', '[9*]n1nccc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cnnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnnc1[14*]', ['5', '14']], ['[8*]CC', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nccc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc2cc(C(C)NCC(O)c3ccncc3)oc12 | {
"ESOL (logS)": -7.7836658,
"LogP": 3.220600000000001,
"Molecular Weight": 312.369,
"QED": 0.7312845740847437
} | C18H20N2O3 | ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', '[4*]C([8*])C', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccncc1'] | [['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1cc2cccc([16*])c2o1', ['8', '14']], ['[4*]CC([8*])O', '[16*]c1ccncc1', ['8', '16']]] |
CN(C(=O)c1cnn(C(C)(C)C)c1)C1(C#N)CCC1 | {
"ESOL (logS)": -4.028633599999999,
"LogP": 2.1563799999999995,
"Molecular Weight": 260.341,
"QED": 0.8182173628367945
} | C14H20N4O | ['[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[8*]C(C)(C)C', '[15*]C1(C#N)CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[15*]C1(C#N)CCC1', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CCCC1CC1NC(=O)Cn1nc2n(c1=O)CCCCC2 | {
"ESOL (logS)": -5.6346546,
"LogP": 1.075999999999999,
"Molecular Weight": 292.3830000000001,
"QED": 0.8825447403330101
} | C15H24N4O2 | ['[8*]CCC', '[15*]C1CC1[15*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2n(c1=O)CCCCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1[15*]', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nc2n(c1=O)CCCCC2', ['8', '9']], ['[8*]CCC', '[15*]C1CC1[15*]', ['8', '15']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.