smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cn1cnc(Cc2ccc3c(c2)OCO3)c1 | {
"ESOL (logS)": -3.4926359999999996,
"LogP": 1.7395999999999998,
"Molecular Weight": 216.23999999999995,
"QED": 0.7667782623164047
} | C12H12N2O2 | ['[14*]c1cn(C)cn1', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[8*]C[8*]', '[14*]c1cn(C)cn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CC1(c2ccccc2)CCC(=O)N(Cc2n[nH]c(=O)[nH]2)C1 | {
"ESOL (logS)": -4.247605999999999,
"LogP": 1.1783,
"Molecular Weight": 286.335,
"QED": 0.8885415156257247
} | C15H18N4O2 | ['[10*]N1CC([15*])(C)CCC1=O', '[16*]c1ccccc1', '[8*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1'] | [['[8*]C[8*]', '[10*]N1CC([15*])(C)CCC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1', ['8', '14']], ['[10*]N1CC([15*])(C)CCC1=O', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccc(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)cc1 | {
"ESOL (logS)": -5.736319400000002,
"LogP": 3.146840000000002,
"Molecular Weight": 326.4210000000001,
"QED": 0.8036910494366968
} | C18H18N2O2S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)sc2ccn(C)c(=O)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)sc2ccn(C)c(=O)c12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCN1C[C@H](C2CCCCC2)[NH2+]Cc2ccccc21 | {
"ESOL (logS)": -4.3958294,
"LogP": 2.5388,
"Molecular Weight": 259.417,
"QED": 0.8649852163479396
} | C17H27N2+ | ['[4*]CC', '[5*]N1C[C@H]([13*])[NH2+]Cc2ccccc21', '[15*]C1CCCCC1'] | [['[4*]CC', '[5*]N1C[C@H]([13*])[NH2+]Cc2ccccc21', ['4', '5']], ['[5*]N1C[C@H]([13*])[NH2+]Cc2ccccc21', '[15*]C1CCCCC1', ['13', '15']]] |
O=C(c1cc2ccccc2[nH]1)c1cc2c(Nc3cccc(C(F)(F)F)c3)ncnc2s1 | {
"ESOL (logS)": -8.940870800000003,
"LogP": 6.166000000000003,
"Molecular Weight": 438.4340000000001,
"QED": 0.3295253233112792
} | C22H13F3N4OS | ['[6*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', '[14*]c1cc2c([14*])ncnc2s1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1cc2c([14*])ncnc2s1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN(Cc1cnn(C)c1)Cc1nc(Cc2cccc(Cl)c2)no1 | {
"ESOL (logS)": -7.6291624,
"LogP": 2.6793000000000005,
"Molecular Weight": 331.807,
"QED": 0.6946977203426059
} | C16H18ClN5O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCN1C(=O)CS/C1=N\NC(=O)CSc1nc2ccccc2c(=O)n1CC | {
"ESOL (logS)": -7.139461000000001,
"LogP": 1.4909999999999997,
"Molecular Weight": 405.50500000000017,
"QED": 0.4443539495742475
} | C17H19N5O3S2 | ['[8*]CC', '[4*]CC(=O)N/N=C1\\SCC(=O)N1[10*]', '[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', '[8*]CC'] | [['[4*]CC(=O)N/N=C1\\SCC(=O)N1[10*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[8*]CC', '[4*]CC(=O)N/N=C1\\SCC(=O)N1[10*]', ['8', '10']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
C[C@H](Nc1nc(C(F)F)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Cl)cc2)no1 | {
"ESOL (logS)": -9.793246800000002,
"LogP": 3.9967000000000024,
"Molecular Weight": 480.8590000000002,
"QED": 0.5154528481028283
} | C20H19ClF2N6O4 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', '[8*]C(F)F', '[10*]N1C(=O)OC[C@@H]1[13*]', '[8*][C@@H](C)O', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[8*][C@@H](C)O', '[10*]N1C(=O)OC[C@@H]1[13*]', ['8', '13']], ['[4*][C@H]([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(F)F', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[10*]N1C(=O)OC[C@@H]1[13*]', '[... |
Cc1ccccc1SCC(=O)N1CCNCC1C(=O)NC1CC1 | {
"ESOL (logS)": -5.946089,
"LogP": 1.1661199999999996,
"Molecular Weight": 333.45700000000005,
"QED": 0.7942286519725756
} | C17H23N3O2S | ['[16*]c1ccccc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCNCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCNCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCNCC1[13*]', ['6', '13']], ['[11*]S[11*]', '[16*]c1ccccc1C', ['11', '16']]] |
Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccccc3NCCO)c2C)cc1 | {
"ESOL (logS)": -9.6076808,
"LogP": 2.9972600000000007,
"Molecular Weight": 422.4850000000002,
"QED": 0.4821485999263586
} | C23H26N4O4 | ['[16*]c1ccc(C)cc1', '[9*]n1nc(C)c([16*])c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]CCO'] | [['[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']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6... |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(Cl)cc3C(=O)c3ccccc3Cl)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC | {
"ESOL (logS)": -13.659720400000005,
"LogP": 7.066800000000008,
"Molecular Weight": 662.5220000000003,
"QED": 0.1569305181622777
} | C35H29Cl2NO8 | ['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', '[16*]c1ccc(Cl)cc1[16*]', '[6*]C([6*])=O', '[16*]c1ccccc1Cl', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', ['3', '16']], ['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', ['3', '16']], ['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]2... |
Fc1cccc2c1ccn2CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-] | {
"ESOL (logS)": -10.455760000000001,
"LogP": 3.1686000000000023,
"Molecular Weight": 565.4100000000001,
"QED": 0.2113147033905454
} | C29H26FINP | ['[9*]n1ccc2c(F)cccc21', '[8*]CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[I-]'] | [['[8*]CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[9*]n1ccc2c(F)cccc21', ['8', '9']]] |
Cc1nc(SCC2CCCO2)c2c(C)c(C)sc2n1 | {
"ESOL (logS)": -6.004784800000001,
"LogP": 3.887660000000003,
"Molecular Weight": 294.445,
"QED": 0.6352884505826217
} | C14H18N2OS2 | ['[14*]c1nc(C)nc2sc(C)c(C)c12', '[11*]S[11*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]S[11*]', '[14*]c1nc(C)nc2sc(C)c(C)c12', ['11', '14']]] |
COc1ccccc1NC(=S)NNC(=O)c1cc(-c2ccccc2)nc2ccccc12 | {
"ESOL (logS)": -7.856139400000002,
"LogP": 4.541800000000003,
"Molecular Weight": 428.51700000000017,
"QED": 0.3272995919425483
} | C24H20N4O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]NC(=S)NNC([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]NC(=S)NNC([6*])=O', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]NC(=S)NNC([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(C)n2nc(Sc3nccnc3C#N)nc2n1 | {
"ESOL (logS)": -3.5276166,
"LogP": 1.5540199999999997,
"Molecular Weight": 283.32000000000005,
"QED": 0.7040316935321064
} | C12H9N7S | ['[14*]c1nc2nc(C)cc(C)n2n1', '[11*]S[11*]', '[14*]c1nccnc1C#N'] | [['[11*]S[11*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['11', '14']], ['[11*]S[11*]', '[14*]c1nccnc1C#N', ['11', '14']]] |
Cc1cc(=O)oc2cc(OCC(=O)Nc3nnc(C(C)C)s3)ccc12 | {
"ESOL (logS)": -7.1894300000000015,
"LogP": 3.093820000000002,
"Molecular Weight": 359.40700000000004,
"QED": 0.7035974101688651
} | C17H17N3O4S | ['[16*]c1ccc2c(C)cc(=O)oc2c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COc1cc(O)c2c(=O)n(-c3ccc(O)cc3)cnc2c1 | {
"ESOL (logS)": -3.6919451999999997,
"LogP": 1.8054999999999997,
"Molecular Weight": 284.271,
"QED": 0.7493228568510261
} | C15H12N2O4 | ['[3*]OC', '[9*]n1cnc2cc([16*])cc(O)c2c1=O', '[16*]c1ccc(O)cc1'] | [['[3*]OC', '[9*]n1cnc2cc([16*])cc(O)c2c1=O', ['3', '16']], ['[9*]n1cnc2cc([16*])cc(O)c2c1=O', '[16*]c1ccc(O)cc1', ['9', '16']]] |
Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C)c3c2C(=O)NC3)c1 | {
"ESOL (logS)": -6.593343400000001,
"LogP": 3.3672400000000007,
"Molecular Weight": 365.48100000000017,
"QED": 0.66669815415123
} | C21H27N5O | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[14*]c1nc([14*])c2c(c1C)CNC2=O', '[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1N'] | [['[5*]N[5*]', '[14*]c1nc([14*])c2c(c1C)CNC2=O', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(c1C)CNC2=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1N', ['5', '15']]] |
Cc1ccsc1-c1cn(CC2(C)CCCO2)nn1 | {
"ESOL (logS)": -5.1798648,
"LogP": 2.8841200000000002,
"Molecular Weight": 263.36599999999993,
"QED": 0.8545428292571893
} | C13H17N3OS | ['[14*]c1sccc1C', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[13*]C1(C)CCCO1'] | [['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[13*]C1(C)CCCO1', ['8', '13']], ['[14*]c1sccc1C', '[9*]n1cc([14*])nn1', ['14', '14']]] |
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(N)=S)C2 | {
"ESOL (logS)": -2.9869721999999994,
"LogP": 2.0218,
"Molecular Weight": 225.361,
"QED": 0.530067949222228
} | C11H19N3S | ['CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(N)=S)C2'] | [] |
CC(C)(C)c1ccc(Oc2ccc3nc(-c4ccc(OCCCN5CCCCC5)cc4)oc3c2)cc1 | {
"ESOL (logS)": -13.373590000000007,
"LogP": 7.839400000000008,
"Molecular Weight": 484.64000000000044,
"QED": 0.23843941561294862
} | C31H36N2O3 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2o1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2o1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2ccc(... |
CCCCCCNC(=O)Cc1nc2cc(N)ccc2o1 | {
"ESOL (logS)": -8.000052400000001,
"LogP": 2.649,
"Molecular Weight": 275.35200000000003,
"QED": 0.6009650645018256
} | C15H21N3O2 | ['[4*]CCCCCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1nc2cc(N)ccc2o1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nc2cc(N)ccc2o1', ['8', '14']]] |
CCC[C@](O)(c1ccccc1)C1(C[NH3+])CCC(CC)CC1 | {
"ESOL (logS)": -8.0896842,
"LogP": 3.5028000000000024,
"Molecular Weight": 290.471,
"QED": 0.8273592605294784
} | C19H32NO+ | ['[8*]C([8*])(O)CCC', '[16*]c1ccccc1', '[15*]C1CCC([15*])([15*])CC1', '[8*]C[NH3+]', '[8*]CC'] | [['[8*]C([8*])(O)CCC', '[15*]C1CCC([15*])([15*])CC1', ['8', '15']], ['[8*]C[NH3+]', '[15*]C1CCC([15*])([15*])CC1', ['8', '15']], ['[8*]CC', '[15*]C1CCC([15*])([15*])CC1', ['8', '15']], ['[8*]C([8*])(O)CCC', '[16*]c1ccccc1', ['8', '16']]] |
Cc1c(C(=O)N2CCCCC2C(N)=O)oc2c(C)cccc12 | {
"ESOL (logS)": -4.511892800000001,
"LogP": 2.5296400000000006,
"Molecular Weight": 300.358,
"QED": 0.9255153680781312
} | C17H20N2O3 | ['[14*]c1oc2c(C)cccc2c1C', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1oc2c(C)cccc2c1C', ['6', '14']]] |
COc1ccccc1C(=O)n1cc(C)n(-c2ccccc2C)c1=S | {
"ESOL (logS)": -6.551283300000002,
"LogP": 4.322230000000004,
"Molecular Weight": 338.4320000000001,
"QED": 0.6672949647209521
} | C19H18N2O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[6*]C(=O)n1cc(C)n([9*])c1=S', '[16*]c1ccccc1C'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(=O)n1cc(C)n([9*])c1=S', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)n1cc(C)n([9*])c1=S', '[16*]c1ccccc1C', ['9', '16']]] |
CCOCCCNC(=O)c1ccc(OC)cc1O | {
"ESOL (logS)": -7.1754836,
"LogP": 1.5572000000000001,
"Molecular Weight": 253.298,
"QED": 0.7235322004064857
} | C13H19NO4 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(O)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(O)c1', ['6', '16']]] |
CC(C)c1ccsc1C(=O)NC(C)c1ccco1 | {
"ESOL (logS)": -6.6608094000000015,
"LogP": 3.9555000000000025,
"Molecular Weight": 263.362,
"QED": 0.906964556733809
} | C14H17NO2S | ['[8*]C(C)C', '[14*]c1sccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', '14']], ['[8*]C(C)C', '[14*]c1sccc1[16*]', ['8', '16']]] |
O=C(NCCCc1ccccc1)c1cccc(NC(=O)C2CC2)c1 | {
"ESOL (logS)": -8.895480600000003,
"LogP": 3.397700000000002,
"Molecular Weight": 322.40800000000013,
"QED": 0.7676761236354833
} | C20H22N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['... |
COc1ccc(-c2cc(C(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)n[nH]2)cc1 | {
"ESOL (logS)": -4.834763,
"LogP": 1.7126799999999998,
"Molecular Weight": 337.383,
"QED": 0.8620186050783196
} | C18H19N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N1CC[C@@H]2CN(C#N)C[C@@H]21'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@H]2CN(C#N)C[C@@H]21', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCNC(=O)c1ccc(NC(=O)NCC2CCCO2)cc1 | {
"ESOL (logS)": -7.1172906,
"LogP": 2.1269,
"Molecular Weight": 305.37800000000004,
"QED": 0.7529986824773865
} | C16H23N3O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], [... |
COc1ccccc1CCN(C)C(=O)c1c[nH]c2cccc(F)c12 | {
"ESOL (logS)": -7.652589200000001,
"LogP": 3.630300000000002,
"Molecular Weight": 326.37100000000004,
"QED": 0.778025950825173
} | C19H19FN2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCn1cc(C(=O)Nc2ccnc(C)c2)c(C(C)C)n1 | {
"ESOL (logS)": -6.037318000000001,
"LogP": 2.982120000000001,
"Molecular Weight": 272.352,
"QED": 0.9304118541564592
} | C15H20N4O | ['[8*]CC', '[9*]n1cc([16*])c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccnc(C)c1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccnc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[8*]C(C)C', '[9*]n1cc([16*])c([14*])n1', ['8', '14']]] |
CC(C)(CNC(=O)NCCS(C)(=O)=O)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -7.8745716,
"LogP": 2.6148000000000016,
"Molecular Weight": 367.298,
"QED": 0.8117076911055134
} | C14H20Cl2N2O3S | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCS(C)(=O)=O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCS(C)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)C', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
CC(C)Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C | {
"ESOL (logS)": -6.978415000000002,
"LogP": 2.0549,
"Molecular Weight": 430.9400000000002,
"QED": 0.6698263798957711
} | C21H27ClN6O2 | ['[8*]CC(C)C', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[8*]CC(C)C', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['8', '14']]] |
C[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)[NH+](C)CCC2CCN(c3cc[nH+]cc3)CC2)C1 | {
"ESOL (logS)": -7.445707000000002,
"LogP": 1.514900000000003,
"Molecular Weight": 388.60000000000014,
"QED": 0.8027978548685779
} | C23H40N4O+2 | ['[5*]N1C[C@@H](C)C[C@H](C)C1', '[1*]C(=O)[C@H]([4*])C', '[5*][NH+]([5*])C', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1cc[nH+]cc1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N1C[C@@H](C)C[C@H](C)C1', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1cc[nH+]cc1', ['5', '16']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC1(C)CN(C(=O)NCc2cc[nH+]c(N3CCCCC3)c2)CCS1 | {
"ESOL (logS)": -5.5556888,
"LogP": 2.5280000000000005,
"Molecular Weight": 349.52400000000017,
"QED": 0.912198004183026
} | C18H29N4OS+ | ['[5*]N1CCSC(C)(C)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])cc[nH+]1', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N1CCSC(C)(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[14*]c1cc([16*])cc[nH+]1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])cc[nH+]1', ['8', '16']]] |
O=C(c1cnccn1)N1CCOC2(CCN(Cc3ccsc3)CC2)C1 | {
"ESOL (logS)": -5.1750343999999995,
"LogP": 2.0452999999999992,
"Molecular Weight": 358.46700000000004,
"QED": 0.8404078566414127
} | C18H22N4O2S | ['[1*]C([6*])=O', '[14*]c1cnccn1', '[5*]N1CCC2(CC1)CN([5*])CCO2', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CN([5*])CCO2', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)CN([5*])CCO2', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CC1CCC(NC(=O)C(C)Nc2ccc3c(c2)CC(=O)N3)CC1 | {
"ESOL (logS)": -6.045780400000001,
"LogP": 2.6765000000000008,
"Molecular Weight": 315.4170000000001,
"QED": 0.7998359727003134
} | C18H25N3O2 | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc2c(c1)CC(=O)N2'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CC(=O)N2', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']]] |
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1 | {
"ESOL (logS)": -8.247862600000001,
"LogP": 1.8764999999999998,
"Molecular Weight": 436.39800000000025,
"QED": 0.38945337023679977
} | C18H16N2O9S | ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCOC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCOC1=O', ['3', '15']], ['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16... |
COc1ccccc1CCNC(=O)c1ccccn1 | {
"ESOL (logS)": -6.164592000000001,
"LogP": 2.0626999999999995,
"Molecular Weight": 256.305,
"QED": 0.8905343407276708
} | C15H16N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCN(CC)C(=O)c1csc(-c2cccs2)n1 | {
"ESOL (logS)": -6.300392200000001,
"LogP": 3.353600000000002,
"Molecular Weight": 266.39099999999996,
"QED": 0.8499153190971264
} | C12H14N2OS2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
COc1cc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc(OC)c1OC | {
"ESOL (logS)": -9.222862000000003,
"LogP": 3.5322000000000022,
"Molecular Weight": 393.48000000000013,
"QED": 0.7145069162069619
} | C21H31NO6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[13*]C1(C)CC2(CCCCC2)OO1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[13*]C1(C)CC2(CCCCC2)OO1'... |
CCOCCOCCOCCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OCCOCCOCCOCC)[C@H]1c1ccc(O)cc1 | {
"ESOL (logS)": -22.8635352,
"LogP": 3.437000000000002,
"Molecular Weight": 648.7460000000003,
"QED": 0.12691573705832945
} | C34H48O12 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@H]1[C@H]([15*])[C@H]([15*])[C@H]1[15*]', '[16*]c1ccc(O)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC', '[16*]c... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['... |
O=C(Cc1cccc(NCC(F)(F)c2ccccn2)[n+]1[O-])NCc1cc(Cl)ccc1-n1cncn1 | {
"ESOL (logS)": -10.902932800000002,
"LogP": 3.0119000000000007,
"Molecular Weight": 499.9090000000001,
"QED": 0.27035407064614697
} | C23H20ClF2N7O2 | ['[1*]C(=O)C[8*]', '[14*]c1cccc([14*])[n+]1[O-]', '[5*]N[5*]', '[4*]CC([8*])(F)F', '[14*]c1ccccn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccc([14*])[n+]1[O-]', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1cccc([14*])[n+]1[O-]', ['8', '14']], ['[4*]CC([8*])(F)F', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]'... |
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4CC(=O)O)no2)cc1Cl | {
"ESOL (logS)": -9.2434966,
"LogP": 4.505700000000003,
"Molecular Weight": 427.88800000000003,
"QED": 0.5969403882914347
} | C22H22ClN3O4 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[14*]c1noc([14*])n1', '[16*]c1cccc2c1CCNC2CC(=O)O'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c(Cl)c1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1cccc2c1CCNC2CC(=O)O', ['14', '16']]] |
COc1ccc(-c2ccc3c(N)c(C(=O)c4cccc(OC)c4)sc3n2)cc1 | {
"ESOL (logS)": -8.518907800000001,
"LogP": 4.793700000000003,
"Molecular Weight": 390.46400000000006,
"QED": 0.4958585887913049
} | C22H18N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1ccc2c(N)c([14*])sc2n1', '[6*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1ccc2c(N)c([14*])sc2n1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1ccc2c(N)c([14*])sc2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)CCCC(C)C1CCC2C3CC=C4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C | {
"ESOL (logS)": -10.395678600000007,
"LogP": 7.053600000000008,
"Molecular Weight": 399.6630000000003,
"QED": 0.48463096729706456
} | C27H45NO | ['[8*]C(C)CCCC(C)C', '[15*]C1CCC2C3CC=C4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C'] | [['[8*]C(C)CCCC(C)C', '[15*]C1CCC2C3CC=C4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C', ['8', '15']]] |
COc1ccc2c(c1)NC(=O)C=C(c1cccnc1)N2 | {
"ESOL (logS)": -4.1532246,
"LogP": 2.4952999999999994,
"Molecular Weight": 267.28799999999995,
"QED": 0.8771484548024424
} | C15H13N3O2 | ['[3*]OC', '[16*]c1ccc2c(c1)NC(=O)C=C(c1cccnc1)N2'] | [['[3*]OC', '[16*]c1ccc2c(c1)NC(=O)C=C(c1cccnc1)N2', ['3', '16']]] |
CCc1coc(-c2ccc3c(CC)cccc3c2O)c1C(=O)O | {
"ESOL (logS)": -7.310055800000003,
"LogP": 4.6284000000000045,
"Molecular Weight": 310.34900000000005,
"QED": 0.736838744378527
} | C19H18O4 | ['[8*]CC', '[14*]c1occ([16*])c1[16*]', '[16*]c1ccc2c([16*])cccc2c1O', '[8*]CC', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1occ([16*])c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1occ([16*])c1[16*]', ['8', '16']], ['[8*]CC', '[16*]c1ccc2c([16*])cccc2c1O', ['8', '16']], ['[14*]c1occ([16*])c1[16*]', '[16*]c1ccc2c([16*])cccc2c1O', ['14', '16']]] |
CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2 | {
"ESOL (logS)": -6.362235000000004,
"LogP": 0.4098000000000024,
"Molecular Weight": 530.6550000000004,
"QED": 0.5660853190229569
} | C24H34N8O4S | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1ncc2c(n1)-c1c(c([14*])nn1C)CC2', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(c([14*])nn1C)CC2', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncc2c(n1)-c1c(c([14*]... |
COc1ccc(C(C)NC(=O)c2ccccc2F)cc1OC | {
"ESOL (logS)": -7.257021600000002,
"LogP": 3.3339000000000016,
"Molecular Weight": 303.333,
"QED": 0.921339177712866
} | C17H18FNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F', '[3*]OC'] | [['[1*]C([6*])=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*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC(Cc1ccccc1Cl)NC(=O)Nc1ccncc1 | {
"ESOL (logS)": -6.5298001999999995,
"LogP": 3.487700000000001,
"Molecular Weight": 289.76599999999996,
"QED": 0.9051054590046341
} | C15H16ClN3O | ['[4*]C(C)C[8*]', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[4*]C(C)C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1ccc(S(=O)(=O)CC(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -5.9734348000000015,
"LogP": 2.651620000000001,
"Molecular Weight": 274.341,
"QED": 0.8053341716593857
} | C15H14O3S | ['[6*]C(=O)CS(=O)(=O)c1ccc(C)cc1', '[16*]c1ccccc1'] | [['[6*]C(=O)CS(=O)(=O)c1ccc(C)cc1', '[16*]c1ccccc1', ['6', '16']]] |
CC(C)CN1C(=O)COC2CN(C(=O)c3ccno3)CC21 | {
"ESOL (logS)": -3.7895145999999995,
"LogP": 0.3823999999999994,
"Molecular Weight": 293.32300000000004,
"QED": 0.8051827730697841
} | C14H19N3O4 | ['[8*]CC(C)C', '[5*]N1CC2OCC(=O)N([10*])C2C1', '[1*]C([6*])=O', '[14*]c1ccno1'] | [['[1*]C([6*])=O', '[5*]N1CC2OCC(=O)N([10*])C2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccno1', ['6', '14']], ['[8*]CC(C)C', '[5*]N1CC2OCC(=O)N([10*])C2C1', ['8', '10']]] |
O=C(NCCNc1cnccn1)C1CCN(C(=O)N2CCCC2)CC1 | {
"ESOL (logS)": -5.813372000000001,
"LogP": 0.9324999999999994,
"Molecular Weight": 346.43500000000023,
"QED": 0.7743396401610801
} | C17H26N6O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1cnccn1', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '... |
CCOc1cc(NC(C)=O)ccc1C(=O)N/N=C/c1ccco1 | {
"ESOL (logS)": -7.2854178,
"LogP": 2.4006000000000007,
"Molecular Weight": 315.32900000000006,
"QED": 0.6321066288395067
} | C16H17N3O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[6*]C(=O)N/N=C/c1ccco1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(=O)N/N=C/c1ccco1', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CC1=C(C#N)S(=O)(=O)C(C#N)C(c2ccccc2)C1 | {
"ESOL (logS)": -3.4398696000000006,
"LogP": 2.27846,
"Molecular Weight": 272.32900000000006,
"QED": 0.7849014802744457
} | C14H12N2O2S | ['[15*]C1CC(C)=C(C#N)S(=O)(=O)C1C#N', '[16*]c1ccccc1'] | [['[15*]C1CC(C)=C(C#N)S(=O)(=O)C1C#N', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccc2[nH]c(-c3n[nH]c4cccnc34)cc2c1 | {
"ESOL (logS)": -4.006602400000001,
"LogP": 3.414620000000001,
"Molecular Weight": 248.28900000000004,
"QED": 0.5419947315374123
} | C15H12N4 | ['[14*]c1cc2cc(C)ccc2[nH]1', '[14*]c1n[nH]c2cccnc12'] | [['[14*]c1cc2cc(C)ccc2[nH]1', '[14*]c1n[nH]c2cccnc12', ['14', '14']]] |
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C | {
"ESOL (logS)": -8.5597314,
"LogP": 2.4299999999999997,
"Molecular Weight": 581.7470000000002,
"QED": 0.3161429734648203
} | C31H51NO9 | ['[8*]CC', '[13*][C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H]([15*])[C@@H]([15*])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[8*]CC=O'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H]([15*])[C@@H]([15*])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C', ['3', '15']], ['[5*]N(C)C', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@H]([15*])[C@H]1O', ['5', '15']], ['[8*]CC', '[13*][C@H]1OC(=O)... |
CC(CO)(NC(=O)CCc1cc(F)ccc1Br)C1CC1 | {
"ESOL (logS)": -7.9129288,
"LogP": 2.798000000000002,
"Molecular Weight": 344.22400000000005,
"QED": 0.8338259882116041
} | C15H19BrFNO2 | ['[4*]C([8*])(C)CO', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cc(F)ccc1Br', '[15*]C1CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)CO', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1cc(F)ccc1Br', ['8', '16']]] |
Cc1ccccc1OC(=O)C(C)NC1=NS(=O)(=O)c2ccccc21 | {
"ESOL (logS)": -5.076631000000001,
"LogP": 2.0276199999999998,
"Molecular Weight": 344.3920000000001,
"QED": 0.6801386599298659
} | C17H16N2O4S | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]NC1=NS(=O)(=O)c2ccccc21'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[1*]C(=O)C([4*])C', '[5*]NC1=NS(=O)(=O)c2ccccc21', ['4', '5']]] |
CCN(CC)c1cc(N2CCN(CC(=O)NC(C)C)CC2)nc(N)n1 | {
"ESOL (logS)": -6.940302600000002,
"LogP": 0.5516000000000024,
"Molecular Weight": 349.4830000000001,
"QED": 0.7427725181511187
} | C17H31N7O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1cc([14*])nc(N)n1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1cc([14*])nc(N)n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc... |
COc1ccccc1N1Cc2cccc(OC)c2OCc2ccccc21 | {
"ESOL (logS)": -7.0587018000000015,
"LogP": 4.934500000000003,
"Molecular Weight": 347.4140000000001,
"QED": 0.6717719497006599
} | C22H21NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1Cc2cccc([16*])c2OCc2ccccc21', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[5*]N1Cc2cccc([16*])c2OCc2ccccc21', ['3', '16']], ['[5*]N1Cc2cccc([16*])c2OCc2ccccc21', '[16*]c1ccccc1[16*]', ['5', '16']]] |
N#CCCN(CC#Cc1ccc(OC(F)(F)F)cc1)CCC#N | {
"ESOL (logS)": -7.939690200000001,
"LogP": 3.066060000000002,
"Molecular Weight": 321.3020000000001,
"QED": 0.7556162137476976
} | C16H14F3N3O | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[4*]CC#Cc1ccc([16*])cc1', '[3*]OC(F)(F)F', '[4*]CCC#N'] | [['[3*]OC(F)(F)F', '[4*]CC#Cc1ccc([16*])cc1', ['3', '16']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#Cc1ccc([16*])cc1', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']]] |
CC(C)OCCC(=O)N(C)CC(=O)N1CCOCC1 | {
"ESOL (logS)": -5.77932,
"LogP": 0.11870000000000092,
"Molecular Weight": 272.345,
"QED": 0.6888648338950272
} | C13H24N2O4 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']]] |
O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CO[C@@H]2CN(Cc3cccs3)C[C@H]2N1Cc1ccncc1 | {
"ESOL (logS)": -7.565852800000003,
"LogP": 3.0215000000000014,
"Molecular Weight": 557.4690000000003,
"QED": 0.5510584256343047
} | C21H21F6N3O6S | ['O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F', '[5*]N1C[C@@H]2[C@@H](C1)OCC(=O)N2[10*]', '[4*]C[8*]', '[14*]c1cccs1', '[8*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N1C[C@@H]2[C@@H](C1)OCC(=O)N2[10*]', ['4', '5']], ['[8*]C[8*]', '[5*]N1C[C@@H]2[C@@H](C1)OCC(=O)N2[10*]', ['8', '10']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CN1CCN(c2ccc(-c3ccc4[nH]c5nccc(/C(=C/c6ccccc6)c6ccccc6)c5c4c3)cc2)CC1 | {
"ESOL (logS)": -11.370210000000005,
"LogP": 7.723800000000008,
"Molecular Weight": 520.6800000000002,
"QED": 0.23637770430871294
} | C36H32N4 | ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', '[7*]=C(c1ccccc1)c1ccnc2[nH]c3ccc([16*])cc3c12', '[7*]=Cc1ccccc1'] | [['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[7*]=C(c1ccccc1)c1ccnc2[nH]c3ccc([16*])cc3c12', '[7*]=Cc1ccccc1', ['7', '7']], ['[16*]c1ccc([16*])cc1', '[7*]=C(c1ccccc1)c1ccnc2[nH]c3ccc([16*])cc3c12', ['16', '16']]] |
O=C(O)c1ccccc1O[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1 | {
"ESOL (logS)": -5.574863400000001,
"LogP": 1.9949999999999997,
"Molecular Weight": 319.3570000000001,
"QED": 0.7853370882006665
} | C17H21NO5 | ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[13*][C@@H]1C[C@H]2C[C@@H]([15*])CC[C@H]2CN1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[13*][C@@H]1C[C@H]2C[C@@H]([15*])CC[C@H]2CN1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(=O)O', '[13*][C@@H]1C[C@H]2C[C@@H]([15*])CC[C@H]2CN1', ['6', '13']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCCCC1 | {
"ESOL (logS)": -6.209593200000001,
"LogP": 2.845200000000001,
"Molecular Weight": 303.4060000000002,
"QED": 0.898207764118672
} | C17H25N3O2 | ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCCc2ccccc21 | {
"ESOL (logS)": -6.520077400000002,
"LogP": 2.9898200000000017,
"Molecular Weight": 349.4340000000001,
"QED": 0.8895775508221616
} | C21H23N3O2 | ['[16*]c1c(C)[nH]c(=O)c(C#N)c1C', '[1*]C(=O)CC[8*]', '[5*]NC1CCCc2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)[nH]c(=O)c(C#N)c1C', ['8', '16']]] |
CCOC(=O)c1c(OC2CCC(C)CC2)cc(Cc2ccccc2)[nH]c1=O | {
"ESOL (logS)": -8.823595200000002,
"LogP": 4.0999000000000025,
"Molecular Weight": 369.461,
"QED": 0.7785667817678404
} | C22H27NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])c(=O)[nH]1', '[3*]O[3*]', '[15*]C1CCC(C)CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCC(C)CC1', ['3', '15']], ['[3*]O[3*]', '[14*]c1cc([16*])c([16*])c(=O)[nH]1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])c(=O)[nH]1', ['6', '16']], ['[8*]C[8*]', '[14*]c1cc([16*])c([16*])c(=O)[nH]1', ['... |
O=C(Nc1cccc(-c2nc3ncccc3o2)c1)C1CCC1 | {
"ESOL (logS)": -5.834513200000002,
"LogP": 3.6284000000000027,
"Molecular Weight": 293.3260000000001,
"QED": 0.8003468065285451
} | C17H15N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nc2ncccc2o1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[14*]c1nc2ncccc2o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=C(CN1C(=O)CSc2ncccc21)NCc1cccnc1 | {
"ESOL (logS)": -5.129065,
"LogP": 1.2316999999999996,
"Molecular Weight": 314.37,
"QED": 0.918539088448822
} | C15H14N4O2S | ['[1*]C(=O)CN1C(=O)CSc2ncccc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CN1C(=O)CSc2ncccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(NO)[C@H](CCCNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -10.005354800000001,
"LogP": 0.8757999999999994,
"Molecular Weight": 463.48400000000015,
"QED": 0.23411400692270018
} | C17H19F2N3O6S2 | ['[4*]CCC[C@H]([4*])C(=O)NO', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[4*]CCC[C@H]([4*])C(=O)NO', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@H]([4*])C(=O)NO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']]] |
Nc1cccc(Cc2nccn2Cc2cccc(N)c2)c1 | {
"ESOL (logS)": -5.822383800000001,
"LogP": 2.6866000000000003,
"Molecular Weight": 278.35900000000004,
"QED": 0.7208138747430881
} | C17H18N4 | ['[16*]c1cccc(N)c1', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1cccc(N)c1'] | [['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(N)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc(N)c1', ['8', '16']]] |
O=C(CCN1CCC(O)CC1)OC1CC2(N3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2 | {
"ESOL (logS)": -11.198831200000004,
"LogP": 5.351000000000004,
"Molecular Weight": 516.7260000000001,
"QED": 0.5029663604840504
} | C33H44N2O3 | ['[1*]C(=O)CC[4*]', '[5*]N1CCC(O)CC1', '[3*]O[3*]', '[15*]C1CC2([15*])CC([15*])C1C([15*])C2', '[5*]N1CCCCC1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CC2([15*])CC([15*])C1C([15*])C2', ['3', '15']], ['[1*]C(=O)CC[4*]', '[5*]N1CCC(O)CC1', ['4', '5']], ['[5*]N1CCCCC1', '[15*]C1CC2([15*])CC([15*])C1C([15*])C2', ['5', '15']], ['[15*]C1CC2([15*])CC([15*])C1C([15*])C2', '[16*]c1ccccc1', ['15', '16']], ['[... |
COC[C@H](O)C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C/[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C | {
"ESOL (logS)": -12.754572000000005,
"LogP": 2.781100000000004,
"Molecular Weight": 841.0450000000003,
"QED": 0.15728153413608495
} | C44H72O15 | ['[3*]OC', '[4*]C[C@H](O)C[8*]', '[13*][C@H]1O[C@]([13*])(O)[C@H](C)[C@@H](O)[C@H]1C', '[8*]C([8*])O', '[13*][C@@H]1C[C@H]([15*])[C@@H](O)CC/C=C(C)/C=C/[C@@H]([15*])[C@H](C)/C=C(C)/C=C(C)/C=C(\\C)C(=O)O1', '[3*]OC', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H]([15*])[C@@H](O)[C@@H]1O', '[3*]OC'] | [['[3*]OC', '[4*]C[C@H](O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H]([15*])[C@@H](O)[C@@H]1O', ['3', '13']], ['[3*]OC', '[13*][C@@H]1C[C@H]([15*])[C@@H](O)CC/C=C(C)/C=C/[C@@H]([15*])[C@H](C)/C=C(C)/C=C(C)/C=C(\\C)C(=O)O1', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1C[C@H]([15*])[C@@H](O)CC/C=C(C)/C=C... |
CN(Cc1cccc2cnccc12)C(=O)c1ccc(-c2ccco2)cc1 | {
"ESOL (logS)": -7.7280776000000015,
"LogP": 4.767000000000004,
"Molecular Weight": 342.398,
"QED": 0.5366984841014124
} | C22H18N2O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc2cnccc12', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc2cnccc12', ['8', '16']], ['[14*]c1ccco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(C(C)C)c(OP2(=S)N[C@@H](C(C)C)CO2)c1 | {
"ESOL (logS)": -7.229754200000002,
"LogP": 4.366120000000003,
"Molecular Weight": 313.4030000000001,
"QED": 0.8364088839859386
} | C15H24NO2PS | ['[16*]c1ccc(C)cc1[16*]', '[8*]C(C)C', '[3*]OP1(=S)N[C@@H]([13*])CO1', '[8*]C(C)C'] | [['[3*]OP1(=S)N[C@@H]([13*])CO1', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[8*]C(C)C', '[3*]OP1(=S)N[C@@H]([13*])CO1', ['8', '13']], ['[8*]C(C)C', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
CC[C@@](O)(NC1CCN(C(=O)c2cccc3ccccc23)CC1)c1ccccc1 | {
"ESOL (logS)": -8.321027200000003,
"LogP": 4.289300000000003,
"Molecular Weight": 388.51100000000014,
"QED": 0.6413242476097792
} | C25H28N2O2 | ['[4*][C@]([8*])(O)CC', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*][C@]([8*])(O)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[4*][C@]([8*])(O)CC', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCN(C(C)=O)CC3)C2=O)cc1 | {
"ESOL (logS)": -7.249042500000002,
"LogP": 2.3248700000000007,
"Molecular Weight": 436.51200000000034,
"QED": 0.7502410492484772
} | C24H28N4O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1C(=N)NC([13*])([13*])C1=O', '[16*]c1ccc([16*])cc1', '[3*]OC', '[5*]N1CCC([15*])CC1', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[10*]N1C(=N)NC([13*])([13*])C1=O', '[5*]N1CCC([15*])CC1', ['10', '15']], ['[10*]N1C(=N)NC([13*])([13*])C1=O', '[16*]c1ccc([16*])cc1', ['13', '16']], ['[10*]N1C(=N)NC([1... |
CNC(=O)CSc1nc2cc(Cl)ccc2o1 | {
"ESOL (logS)": -4.7827858,
"LogP": 2.3193,
"Molecular Weight": 256.714,
"QED": 0.8566538361254562
} | C10H9ClN2O2S | ['[5*]NC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2cc(Cl)ccc2o1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2cc(Cl)ccc2o1', ['11', '14']]] |
Cc1cccc(-c2nc(CCN(C)C(=O)c3ccc(F)cc3)no2)c1 | {
"ESOL (logS)": -7.5843506000000005,
"LogP": 3.498820000000002,
"Molecular Weight": 339.37,
"QED": 0.7137484181324979
} | C19H18FN3O2 | ['[16*]c1cccc(C)c1', '[14*]c1noc([14*])n1', '[4*]CC[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(C)c1', ['14', '16']]] |
CCc1ccccc1NC(=O)c1nn(C)c(C)c1Br | {
"ESOL (logS)": -5.8762808,
"LogP": 3.3057200000000018,
"Molecular Weight": 322.20599999999996,
"QED": 0.9423208615263149
} | C14H16BrN3O | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)c(C)c1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(C)c1Br', ['6', '14']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCCC(Oc1ccc(-n2cc(C)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1 | {
"ESOL (logS)": -12.103696000000003,
"LogP": 4.305420000000002,
"Molecular Weight": 421.4970000000002,
"QED": 0.5089077699082154
} | C24H27N3O4 | ['[4*]C([8*])CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1cc(C)cn1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])CCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cc(C)cn1', '[1... |
COc1cccc(C2c3c(ncn(-c4cccc(F)c4)c3=N)Oc3ccc4ccccc4c32)c1 | {
"ESOL (logS)": -8.192106100000004,
"LogP": 5.938570000000005,
"Molecular Weight": 449.4850000000001,
"QED": 0.3638362511185569
} | C28H20FN3O2 | ['[3*]OC', '[9*]n1cnc2c(c1=N)C(c1cccc([16*])c1)c1c(ccc3ccccc13)O2', '[16*]c1cccc(F)c1'] | [['[3*]OC', '[9*]n1cnc2c(c1=N)C(c1cccc([16*])c1)c1c(ccc3ccccc13)O2', ['3', '16']], ['[9*]n1cnc2c(c1=N)C(c1cccc([16*])c1)c1c(ccc3ccccc13)O2', '[16*]c1cccc(F)c1', ['9', '16']]] |
O=S(=O)(N1CCOCC1)N1CCCC(c2cn[nH]c2)C1 | {
"ESOL (logS)": -3.6970237999999993,
"LogP": 0.1661000000000002,
"Molecular Weight": 300.38399999999996,
"QED": 0.8626770093244606
} | C12H20N4O3S | ['[15*]C1CCCN(S(=O)(=O)N2CCOCC2)C1', '[16*]c1cn[nH]c1'] | [['[15*]C1CCCN(S(=O)(=O)N2CCOCC2)C1', '[16*]c1cn[nH]c1', ['15', '16']]] |
C#CCOc1cccc(-n2c(/C=C/c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 | {
"ESOL (logS)": -9.125376200000003,
"LogP": 5.221500000000004,
"Molecular Weight": 412.8760000000001,
"QED": 0.4218897117686567
} | C25H17ClN2O2 | ['[4*]CC#C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']], ['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCOc1ccc(-c2nnn(CC(=O)NCCc3c[nH]c4ccccc34)n2)cc1 | {
"ESOL (logS)": -9.2775414,
"LogP": 2.5789999999999997,
"Molecular Weight": 390.447,
"QED": 0.48188743803747885
} | C21H22N6O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1nnc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc([... |
COc1ccc(CNC(=O)C2(c3ccc(F)cc3)CC2)cn1 | {
"ESOL (logS)": -6.761763600000002,
"LogP": 2.577300000000001,
"Molecular Weight": 300.3330000000001,
"QED": 0.9230948575135342
} | C17H17FN2O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4F)c(SCC(=O)O)nc32)cc1C | {
"ESOL (logS)": -8.969190100000002,
"LogP": 4.900030000000003,
"Molecular Weight": 473.57600000000025,
"QED": 0.25241039278721694
} | C21H16FN3O3S3 | ['[16*]c1ccc(C)c(C)c1', '[9*]n1c([14*])nc2c(sc(=S)n2[9*])c1=O', '[16*]c1ccccc1F', '[11*]S[11*]', '[4*]CC(=O)O'] | [['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nc2c(sc(=S)n2[9*])c1=O', '[16*]c1ccc(C)c(C)c1', ['9', '16']], ['[9*]n1c([14*])nc2c(sc(=S)n2[9*])c1=O', '[16*]c1ccccc1F', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2c(sc(=S)n2[9*])c1=O', ['11', '14']]] |
COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3nc(SC)sc3c2)c1OC | {
"ESOL (logS)": -10.471104400000002,
"LogP": 3.934000000000002,
"Molecular Weight": 466.5620000000002,
"QED": 0.37900692782747825
} | C19H18N2O6S3 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c(S([12*])(=O)=O)c1', '[7*]=CC(=O)O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[11*]SC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c(S([12*])(=O)=O)c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c(S([12*])(=O)=O)c1', ['3', '16']], ['[5*]N[5*]', '[7*]=Cc1cc([16*])c([16*])c(S([12*])(=O)=O)c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '16']], ['[7*]=Cc1cc([16*])c([16*])c(S([12*])(=O... |
C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21 | {
"ESOL (logS)": -6.4129616,
"LogP": -1.9456000000000007,
"Molecular Weight": 537.2080000000001,
"QED": 0.16971383020087796
} | C11H18N5O14P3 | ['[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', '[4*]C[8*]', '[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O', '[9*]n1cnc2c(=O)[nH]c(N)nc21'] | [['[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', ['8', '13']], ['[9*]n1cnc2c(=O)[nH]c(N)nc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', ['9', '13']]] |
CC(C)NC(=O)N1[C@H](c2cccs2)[C@@H](C)C(=O)[C@@H](C)[C@@H]1c1cccs1 | {
"ESOL (logS)": -7.130738400000003,
"LogP": 4.866900000000005,
"Molecular Weight": 376.5470000000001,
"QED": 0.8309179096402186
} | C19H24N2O2S2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1[C@H]([13*])[C@@H](C)C(=O)[C@@H](C)[C@@H]1[13*]', '[14*]c1cccs1', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1[C@H]([13*])[C@@H](C)C(=O)[C@@H](C)[C@@H]1[13*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1[C@H]([13*])[C@@H](C)C(=O)[C@@H](C)[C@@H]1[13*]', '[14*]c1cccs1', ['13', '14']], ['[5*]N1[C@H]([13*])[C@@H](C)C(=O)[C@@H](C)[C@@H]1[13*]', ... |
Nc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)s1 | {
"ESOL (logS)": -5.269727200000001,
"LogP": 0.49850000000000055,
"Molecular Weight": 345.4310000000001,
"QED": 0.6698204231820329
} | C10H11N5O3S3 | ['[14*]c1nnc(N)s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc(N)s1', ['11', '14']]] |
CC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)CC(C)C | {
"ESOL (logS)": -6.1673676,
"LogP": 2.841020000000001,
"Molecular Weight": 286.375,
"QED": 0.93929985017121
} | C17H22N2O2 | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc2cc(C)ccc2[nH]c1=O', '[4*]CC(C)C'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc2cc(C)ccc2[nH]c1=O', ['8', '16']]] |
COC(=O)c1cc(C(=O)NC2CCCC2)ccc1F | {
"ESOL (logS)": -4.8801217999999995,
"LogP": 2.284700000000001,
"Molecular Weight": 265.28399999999993,
"QED": 0.8529888504620513
} | C14H16FNO3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
C#CCC(OC(=O)c1coc2ccccc12)c1ccccn1 | {
"ESOL (logS)": -6.704093200000001,
"LogP": 3.7492000000000028,
"Molecular Weight": 291.306,
"QED": 0.5424013449368256
} | C18H13NO3 | ['[4*]C([8*])CC#C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1coc2ccccc12', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])CC#C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1coc2ccccc12', ['6', '16']], ['[4*]C([8*])CC#C', '[14*]c1ccccn1', ['8', '14']]] |
NS(=O)(=O)c1ccc(NC(=O)CNCCNCC(=O)O)c(Br)c1 | {
"ESOL (logS)": -7.869668400000002,
"LogP": -0.701199999999998,
"Molecular Weight": 409.26200000000006,
"QED": 0.33848290123890135
} | C12H17BrN4O5S | ['[16*]c1ccc(S(N)(=O)=O)cc1Br', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C(=O)C[4*]', '[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']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1Br', ['5', '16']]] |
CC(C)(C)NC(=O)CNC(=O)c1cccc(-n2cccn2)n1 | {
"ESOL (logS)": -4.780804,
"LogP": 0.911799999999999,
"Molecular Weight": 301.35,
"QED": 0.878284780748279
} | C15H19N5O2 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[9*]n1cccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[9*]n1cccn1', '[14*]c1cccc([14*])n1', ['9', '14']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.