smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
NC(=S)N/N=C/c1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O | {
"ESOL (logS)": -7.490994200000001,
"LogP": 2.788700000000001,
"Molecular Weight": 470.98600000000016,
"QED": 0.2558186568727158
} | C22H23ClN6O2S | ['[16*]c1c(O)ccc(/C=N/NC(N)=S)c1O', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[4*]C[8*]', '[16*]c1c(O)ccc(/C=N/NC(N)=S)c1O', ['8', '16']]] |
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)... | {
"ESOL (logS)": -66.04392230000005,
"LogP": -5.876429999999907,
"Molecular Weight": 2386.7859999999987,
"QED": 0.011119038453299307
} | C113H172N28O29 | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)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*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*... |
Cc1nc2cc(-c3nccnc3C#N)ccc2n1C1CC1 | {
"ESOL (logS)": -4.592182000000001,
"LogP": 3.008300000000001,
"Molecular Weight": 275.31500000000005,
"QED": 0.7206366864800471
} | C16H13N5 | ['[9*]n1c(C)nc2cc([16*])ccc21', '[14*]c1nccnc1C#N', '[15*]C1CC1'] | [['[9*]n1c(C)nc2cc([16*])ccc21', '[15*]C1CC1', ['9', '15']], ['[14*]c1nccnc1C#N', '[9*]n1c(C)nc2cc([16*])ccc21', ['14', '16']]] |
CCOC(=O)c1cnn2c(C)cc(-c3ccc(F)cc3)nc12 | {
"ESOL (logS)": -5.488618600000001,
"LogP": 3.020520000000001,
"Molecular Weight": 299.305,
"QED": 0.6975658972824078
} | C16H14FN3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc(C)n2ncc([16*])c2n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc(C)n2ncc([16*])c2n1', ['6', '16']], ['[14*]c1cc(C)n2ncc([16*])c2n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1cccc(NC(=O)CC2CCS(=O)(=O)C2)c1C | {
"ESOL (logS)": -4.8425836,
"LogP": 2.0667400000000002,
"Molecular Weight": 281.377,
"QED": 0.9221579370135493
} | C14H19NO3S | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CCS(=O)(=O)C1', ['8', '15']]] |
CCCC(C)NC(=O)COc1ccc(N2CCCC2=O)cc1 | {
"ESOL (logS)": -8.216328,
"LogP": 2.4970000000000008,
"Molecular Weight": 304.39,
"QED": 0.841739944205788
} | C17H24N2O3 | ['[4*]C(C)CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)CCC', '[5*]N[5*]', ['4', '5']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCN(Cc1ccccc1)C(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1 | {
"ESOL (logS)": -7.248331600000001,
"LogP": 3.089340000000001,
"Molecular Weight": 337.427,
"QED": 0.777818698294033
} | C19H23N5O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1c(C)nn(C)c1C', ['14', '16']]] |
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)Nc2cccc(CC(=O)O)[n+]2[O-])n1 | {
"ESOL (logS)": -10.391584400000001,
"LogP": 2.6439999999999992,
"Molecular Weight": 465.4620000000002,
"QED": 0.24765522555869515
} | C24H23N3O7 | ['[8*]CC', '[16*]c1cc([16*])c(O)cc1[16*]', '[6*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cccc([14*])[n+]1[O-]', '[8*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(O)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1cccc([14*])[n+]1[O-]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1cc([16*])c(O)cc1[16*]', ['6', '16']],... |
Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O | {
"ESOL (logS)": -4.120539600000002,
"LogP": 3.3154000000000012,
"Molecular Weight": 276.74800000000005,
"QED": 0.6833562988032617
} | C13H9ClN2OS | ['[14*]c1cc2ncn(C)c(=O)c2s1', '[16*]c1ccc(Cl)cc1'] | [['[14*]c1cc2ncn(C)c(=O)c2s1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1cc(NC(=O)COCc2ccccc2Cl)ccn1 | {
"ESOL (logS)": -7.093843600000001,
"LogP": 3.1987200000000016,
"Molecular Weight": 290.75,
"QED": 0.9198303495823934
} | C15H15ClN2O2 | ['[16*]c1ccnc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccnc(C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cn1cc(CNC(=O)NC(c2ccc(F)cc2)C2CCCO2)cn1 | {
"ESOL (logS)": -6.640330800000002,
"LogP": 2.2787000000000006,
"Molecular Weight": 332.3790000000002,
"QED": 0.8825428453483434
} | C17H21FN4O2 | ['[16*]c1cnn(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '1... |
CCC1CCC(NC(=O)C2CCCN(C(N)=O)C2)CC1 | {
"ESOL (logS)": -4.7138029999999995,
"LogP": 1.8620999999999999,
"Molecular Weight": 281.40000000000003,
"QED": 0.828221777457981
} | C15H27N3O2 | ['[8*]CC', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[8*]CC', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
CN(Cc1ccccc1)C(=O)CN1CCCC1c1cnn(C)c1 | {
"ESOL (logS)": -6.6088134,
"LogP": 2.2156000000000002,
"Molecular Weight": 312.4169999999999,
"QED": 0.8498788276407178
} | C18H24N4O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1cnn(C)c1', ['13', '16']]] |
CCOC(=O)N1CCC2=C3C(=O)N=CN=C3S[C@@H]2C1 | {
"ESOL (logS)": -2.7551782000000005,
"LogP": 1.2276,
"Molecular Weight": 279.321,
"QED": 0.7234279329249599
} | C12H13N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC2=C3C(=O)N=CN=C3S[C@@H]2C1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC2=C3C(=O)N=CN=C3S[C@@H]2C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']]] |
CC(O)C1CCN(C(=O)Nc2ccc(-c3nccs3)cc2)CC1 | {
"ESOL (logS)": -5.882858200000001,
"LogP": 3.434800000000002,
"Molecular Weight": 331.44100000000014,
"QED": 0.9053412468672293
} | C17H21N3O2S | ['[8*]C(C)O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[14*]c1nccs1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOC(=O)c1c(C)[nH]c2c1C(=O)c1cccnc1C2=O | {
"ESOL (logS)": -3.7387188000000005,
"LogP": 1.67022,
"Molecular Weight": 284.2710000000001,
"QED": 0.7229359466930539
} | C15H12N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(C)[nH]c2c1C(=O)c1cccnc1C2=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1c(C)[nH]c2c1C(=O)c1cccnc1C2=O', ['6', '16']]] |
O=C(NCCN1CCCC1)c1ccc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2c1 | {
"ESOL (logS)": -10.718435000000003,
"LogP": 5.746400000000005,
"Molecular Weight": 529.0650000000002,
"QED": 0.3047291435650929
} | C29H25ClN4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCC1', '[16*]c1ccc2cc([16*])ccc2c1', '[9*]n1cnc2cc([14*])sc2c1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cc([16*])ccc2c1', ['6', '16']], ['[9*]n1cnc2cc([14*])sc2c1=O', '[16*]c1ccc2cc([16*])ccc2c1', ['9', '16']], ['[9*]n1cnc2cc([14*])sc2c1=O', '[16*]c1ccc(Cl)cc1', ['... |
CC(C)n1ncc2cc(/C=C/C(=O)Nc3cc(F)cc(F)c3)c(=O)[nH]c21 | {
"ESOL (logS)": -6.6641856000000015,
"LogP": 3.2356000000000007,
"Molecular Weight": 358.34800000000007,
"QED": 0.7028942171764685
} | C18H16F2N4O2 | ['[8*]C(C)C', '[7*]=Cc1cc2cnn([9*])c2[nH]c1=O', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)cc(F)c1', ['5', '16']], ['[7*]=Cc1cc2cnn([9*])c2[nH]c1=O', '[1*]C(=O)C=[7*]', ['7', '7']], ['[8*]C(C)C', '[7*]=Cc1cc2cnn([9*])c2[nH]c1=O', ['8', '9']]] |
Cl.NCCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(-c3ccccc3)cc2c1=O | {
"ESOL (logS)": -14.567005800000002,
"LogP": 4.905800000000004,
"Molecular Weight": 519.0890000000002,
"QED": 0.26078123145202864
} | C30H35ClN4O2 | ['Cl', '[4*]CCCCCCN', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccc([16*])cc2c1=O', '[8*]CC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCN', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccc([16*])cc2c1=O', ['8', '9']], ['[8*]CC[8*]', '[9*]n1c([14*])nc2ccc([16*])cc2c1=O', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c([14*])nc2ccc([16*])cc2c1=O', '[16*]c1cc... |
CC(C)NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1 | {
"ESOL (logS)": -5.8063514000000005,
"LogP": 2.0207999999999995,
"Molecular Weight": 343.42700000000013,
"QED": 0.8906741094219295
} | C19H25N3O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[8*]C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
Cc1ccc(NC(=O)C(C#N)Cc2ccccn2)cc1C | {
"ESOL (logS)": -6.170161200000001,
"LogP": 3.019420000000001,
"Molecular Weight": 279.3430000000001,
"QED": 0.9351296776883624
} | C17H17N3O | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C(=O)C(C#N)C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C(C#N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C(=O)C(C#N)C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1cc(C(=O)/N=c2\sc3c(C)ccc(OC)c3n2C)cc(OC)c1OC | {
"ESOL (logS)": -7.667270000000002,
"LogP": 3.3237200000000025,
"Molecular Weight": 402.4720000000002,
"QED": 0.6547098311632824
} | C20H22N2O5S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[6*]C(=O)/N=c1\\sc2c(C)ccc([16*])c2n1C', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[6*]C(=O)/N=c1\\sc2c(C)ccc([16*])c2n1C', ['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']], ['[6*]C(=O)/N=c1\\sc2c(C)ccc([16*])c2n1C', '[16*]c1cc([16*])c([... |
N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C2CNC2)CC1 | {
"ESOL (logS)": -7.348670800000002,
"LogP": 3.4801800000000016,
"Molecular Weight": 486.4770000000002,
"QED": 0.5437625039945053
} | C23H22F4N8 | ['[14*]c1ncnc(N)c1C#N', '[5*]N1CCC([15*])CC1', '[9*]n1cc([14*])nc1[14*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F', '[15*]C1CNC1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1ncnc(N)c1C#N', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['8', '16']], ['[9*]n1cc([14*])nc1[14*]', '[15*]C1CNC1', ['9', '15']], ['[9*]n1cc([14*])nc1[14*]', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[9*]n1cc([14*])nc1[14*]', '[16*]c1ccc(F)c([16*])c1', ['14', '16']]] |
CCCNCc1ccc(-c2ccc(CN(Cc3ccc4c(c3)OCO4)C(=O)Cc3cccnc3)cc2)nc1 | {
"ESOL (logS)": -13.911798400000006,
"LogP": 5.143400000000005,
"Molecular Weight": 508.62200000000024,
"QED": 0.2827437417966026
} | C31H32N4O3 | ['[4*]CCC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[1*]C(=O)C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '1... |
CCc1cc2cc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(CC)n1 | {
"ESOL (logS)": -7.4937336000000005,
"LogP": 2.1597,
"Molecular Weight": 447.92300000000023,
"QED": 0.3577827206758045
} | C21H26ClN5O4 | ['[8*]CC', '[14*]c1cc2cc([14*])oc2c([14*])n1', '[14*]c1nc(N)nc(Cl)c1[16*]', '[5*]N[5*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', '[8*]CO', '[8*]CC'] | [['[5*]N[5*]', '[14*]c1nc(N)nc(Cl)c1[16*]', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', ['5', '15']], ['[8*]CC', '[14*]c1cc2cc([14*])oc2c([14*])n1', ['8', '14']], ['[8*]CC', '[14*]c1cc2cc([14*])oc2c([14*])n1', ['8', '14']], ['[8*]CO', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', ['8', '15']... |
NCCc1cccc(Sc2ccccc2)c1 | {
"ESOL (logS)": -6.1275276000000005,
"LogP": 3.339000000000002,
"Molecular Weight": 229.34799999999998,
"QED": 0.8698488867411255
} | C14H15NS | ['[8*]CCN', '[16*]c1cccc([16*])c1', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[8*]CCN', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[16*]c1cccc([16*])c1', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
O=C(NCc1nnnn1C1CCCCC1)C1CCCC1 | {
"ESOL (logS)": -5.3740673999999995,
"LogP": 1.9846999999999986,
"Molecular Weight": 277.372,
"QED": 0.9130730973974966
} | C14H23N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', ['9', '15']]] |
OCC1(CCCc2ccccc2)CCN(Cc2cnc(N3CCOCC3)s2)CC1 | {
"ESOL (logS)": -10.128311600000004,
"LogP": 3.5771000000000024,
"Molecular Weight": 415.6030000000003,
"QED": 0.7141817183790479
} | C23H33N3O2S | ['[8*]CO', '[5*]N1CCC([15*])([15*])CC1', '[8*]CCC[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1cnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]CO', '[5*]N1CCC([15*])([15*])CC1', ['8', '15']], ['[8*]CCC[8*]', '[5*]N1CCC([15*])([15*])CC1', ['8', '15']], ['[8*]CCC[8*]', '[16*]c1ccccc1', ['8', '16... |
C=CS(=O)(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C)C(=O)N2 | {
"ESOL (logS)": -11.597837200000004,
"LogP": 3.0810400000000016,
"Molecular Weight": 485.6100000000004,
"QED": 0.3852499717480482
} | C24H31N5O4S | ['[12*]S(=O)(=O)C=C', '[5*]N[5*]', '[7*]=C1C(=O)Nc2ccc([16*])cc21', '[7*]=Cc1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C=C', ['5', '12']], ['[5*]N[5*]', '[7*]=C1C(=O)Nc2ccc([16*])cc21', ['5',... |
Cn1c(CCCC(=O)O)nc2ccc(N(CCO)CCO)cc21 | {
"ESOL (logS)": -8.3846454,
"LogP": 0.7715999999999998,
"Molecular Weight": 321.37700000000007,
"QED": 0.6309019337282892
} | C16H23N3O4 | ['[14*]c1nc2ccc([16*])cc2n1C', '[8*]CCCC(=O)O', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCO'] | [['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccc([16*])cc2n1C', ['5', '16']], ['[8*]CCCC(=O)O', '[14*]c1nc2ccc([16*])cc2n1C', ['8', '14']]] |
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(Cc1ccc(C#N)cc1)C2=O | {
"ESOL (logS)": -5.086454800000002,
"LogP": 3.1950800000000017,
"Molecular Weight": 325.41200000000003,
"QED": 0.8486841249903516
} | C19H23N3O2 | ['[10*]N1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O', '[8*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[8*]C[8*]', '[10*]N1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
O=C(c1cc(-c2ccncc2)n(-c2ccc(F)cc2)n1)N1CCCC1 | {
"ESOL (logS)": -5.9664160000000015,
"LogP": 3.309400000000002,
"Molecular Weight": 336.3700000000002,
"QED": 0.7372248967723426
} | C19H17FN4O | ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccncc1', '[16*]c1ccc(F)cc1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O | {
"ESOL (logS)": -10.682578200000002,
"LogP": 4.135100000000003,
"Molecular Weight": 458.94600000000014,
"QED": 0.5261841527804664
} | C23H27ClN4O4 | ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(C... |
COc1cccc(C(=O)N2CCC(Oc3cccc(Cl)c3)C2)c1O | {
"ESOL (logS)": -6.735398600000002,
"LogP": 3.347700000000003,
"Molecular Weight": 347.798,
"QED": 0.9210663313192344
} | C18H18ClNO4 | ['[3*]OC', '[16*]c1cccc([16*])c1O', '[1*]C([6*])=O', '[5*]N1CCC([15*])C1', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1', ['3', '15']], ['[3*]OC', '[16*]c1cccc([16*])c1O', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1O', ['6', '16']]] |
CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CNC3CCC3)cc2)C1 | {
"ESOL (logS)": -7.483453800000003,
"LogP": 4.307500000000003,
"Molecular Weight": 370.9240000000002,
"QED": 0.8414299716141079
} | C22H27ClN2O | ['[16*]c1ccc([C@H]2CN(C)CCc3cc(Cl)c(O)cc32)cc1', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc([C@H]2CN(C)CCc3cc(Cl)c(O)cc32)cc1', ['8', '16']]] |
CCC(NC(=O)c1occc1C)c1ccc(C)cc1 | {
"ESOL (logS)": -6.577314800000001,
"LogP": 3.777540000000002,
"Molecular Weight": 257.33299999999997,
"QED": 0.9053334954921045
} | C16H19NO2 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1occc1C', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1occc1C', ['6', '14']], ['[4*]C([8*])CC', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=C(C[C@H](Nc1cccc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1 | {
"ESOL (logS)": -11.900826800000004,
"LogP": 5.526000000000006,
"Molecular Weight": 622.8140000000003,
"QED": 0.3622195577464085
} | C37H46N6O3 | ['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2ccccc12', '[5*]N1CCC([15*])CC1', '[5*]N1CCCCC1', '[5*]N1CCC([15*])CC1', '[10*]N1Cc2ccccc2NC1=O'] | [['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[5*]N1CCCCC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[10*]N1Cc... |
O=C(NCCNCCO)N/N=C/c1ccccc1 | {
"ESOL (logS)": -5.9818804000000005,
"LogP": -0.09839999999999893,
"Molecular Weight": 250.30200000000008,
"QED": 0.30960200672409427
} | C12H18N4O2 | ['[1*]C(=O)N/N=C/c1ccccc1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)N/N=C/c1ccccc1', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']]] |
CCC(OC1CCCCC1)C(=O)Nc1ccsc1C(N)=O | {
"ESOL (logS)": -7.644039800000001,
"LogP": 2.9134,
"Molecular Weight": 310.4190000000001,
"QED": 0.8473200560258638
} | C15H22N2O3S | ['[1*]C(=O)C([4*])CC', '[3*]O[3*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[14*]c1sccc1[16*]', '[6*]C(N)=O'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[14*]c1sccc1[16*]', ['6', '14']]] |
Cc1csc(C(Cc2ccsc2)NC(=O)C2CCOC2)n1 | {
"ESOL (logS)": -7.001418600000002,
"LogP": 2.9495200000000015,
"Molecular Weight": 322.45500000000015,
"QED": 0.920602287005962
} | C15H18N2O2S2 | ['[14*]c1nc(C)cs1', '[4*]C([8*])C[8*]', '[16*]c1ccsc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']], ['[4*]C([8*])C[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[4*]C([8*])C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CCNc1nnc(SCc2nc(C)no2)s1 | {
"ESOL (logS)": -5.7723134,
"LogP": 1.95362,
"Molecular Weight": 257.344,
"QED": 0.8201738162609405
} | C8H11N5OS2 | ['[4*]CC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nc(C)no1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
Nc1ccc(NC(=O)Nc2ccc(N)cc2)cc1 | {
"ESOL (logS)": -3.9319984000000012,
"LogP": 2.495000000000001,
"Molecular Weight": 242.28200000000004,
"QED": 0.6093678185925763
} | C13H14N4O | ['[16*]c1ccc(N)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(N)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1', ['5', '16']]] |
C[N+](C)(C)CCCCCOCCCCC[N+](C)(C)C.[Cl-].[Cl-] | {
"ESOL (logS)": -8.756793800000002,
"LogP": -3.2359999999999918,
"Molecular Weight": 345.3989999999999,
"QED": 0.2669720773606043
} | C16H38Cl2N2O | ['[5*][N+](C)(C)C', '[4*]CCCCC[4*]', '[3*]O[3*]', '[4*]CCCCC[4*]', '[5*][N+](C)(C)C', '[Cl-]', '[Cl-]'] | [['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[4*]CCCCC[4*]', '[5*][N+](C)(C)C', ['4', '5']], ['[4*]CCCCC[4*]', '[5*][N+](C)(C)C', ['4', '5']]] |
COc1ccc(NC(C)=O)cc1NC(=O)C(C)Oc1cccnc1 | {
"ESOL (logS)": -7.4064052,
"LogP": 2.4546,
"Molecular Weight": 329.35600000000005,
"QED": 0.8495114859455715
} | C17H19N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1... |
OC(Cn1cncn1)(Cn1nnc2ccc(Cl)cc21)c1ccc(F)cc1F | {
"ESOL (logS)": -7.036554200000001,
"LogP": 2.5424000000000007,
"Molecular Weight": 390.78100000000006,
"QED": 0.5660429671807005
} | C17H13ClF2N6O | ['[8*]CC([8*])(O)C[8*]', '[9*]n1cncn1', '[9*]n1nnc2ccc(Cl)cc21', '[16*]c1ccc(F)cc1F'] | [['[8*]CC([8*])(O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]CC([8*])(O)C[8*]', '[9*]n1nnc2ccc(Cl)cc21', ['8', '9']], ['[8*]CC([8*])(O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O... | {
"ESOL (logS)": -13.30916440000001,
"LogP": -4.721799999999993,
"Molecular Weight": 1383.5320000000013,
"QED": 0.041599873580868876
} | C65H106O31 | ['[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H]([15*])[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1OC[C@H](O)[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[4*]C... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[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[C@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']],... |
Cc1cc(C(=O)O)c2nc(C#Cc3ccccc3)[nH]c2c1 | {
"ESOL (logS)": -3.8997006,
"LogP": 2.9693200000000006,
"Molecular Weight": 276.295,
"QED": 0.671440822910695
} | C17H12N2O2 | ['[16*]c1cc(C)cc2[nH]c(C#Cc3ccccc3)nc12', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1cc(C)cc2[nH]c(C#Cc3ccccc3)nc12', ['6', '16']]] |
CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O | {
"ESOL (logS)": -6.859151400000002,
"LogP": 2.827700000000001,
"Molecular Weight": 431.24200000000025,
"QED": 0.5947736917690905
} | C19H15BrN2O5 | ['[10*]N1C(=O)NC([13*])(C)C1=O', '[16*]c1cccc(Br)c1', '[6*]C(=O)C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[6*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])(C)C1=O', ['8', '10']], ['[10*]N1C(=O)NC([13*])(C)C1=O', '[16*]c1cccc(Br)c1', ['13', '16']]] |
O=C(NCc1ccsc1)c1cc(Br)ccc1Cl | {
"ESOL (logS)": -6.4911508000000016,
"LogP": 4.094000000000002,
"Molecular Weight": 330.634,
"QED": 0.9019160467236628
} | C12H9BrClNOS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[16*]c1cc(Br)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
N#Cc1cccc(CN2C(=O)C(=O)c3cc(F)ccc32)c1 | {
"ESOL (logS)": -4.388534,
"LogP": 2.4268800000000006,
"Molecular Weight": 280.258,
"QED": 0.7936325169177547
} | C16H9FN2O2 | ['[16*]c1cccc(C#N)c1', '[8*]CN1C(=O)C(=O)c2cc(F)ccc21'] | [['[8*]CN1C(=O)C(=O)c2cc(F)ccc21', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)NCC(=O)[O-])CC[C@]3(C)CC[C@]21C.[K+] | {
"ESOL (logS)": -5.860986200000005,
"LogP": 1.1981000000000026,
"Molecular Weight": 565.8360000000005,
"QED": 0.5004999883657155
} | C32H48KNO5 | ['[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(=O)[O-]', '[K+]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)[O-]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1', ['6', '15']]] |
Cc1noc(C2CCCN(C(=O)NC(C)Cc3ccsc3)C2)n1 | {
"ESOL (logS)": -6.342182600000002,
"LogP": 2.9597200000000017,
"Molecular Weight": 334.44500000000005,
"QED": 0.932945314442089
} | C16H22N4O2S | ['[14*]c1nc(C)no1', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1ccsc1'] | [['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[14*]c1nc(C)no1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
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]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC | {
"ESOL (logS)": -12.155754000000007,
"LogP": 1.610300000000008,
"Molecular Weight": 874.0750000000002,
"QED": 0.17129494517149904
} | C44H75NO16 | ['[8*]CC', '[13*][C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H]([15*])[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H]([15*])[C@H]([15*])[C@H]1O', '[3*]O[3*]', '[13*][C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1', '[5*]N(C)C', '[4*]C[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[... | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H]([15*])[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1OC(=O)C[C@@H... |
CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(C)C)CC1 | {
"ESOL (logS)": -15.584028400000005,
"LogP": 6.441900000000007,
"Molecular Weight": 505.74700000000036,
"QED": 0.3371597838931226
} | C32H47N3O2 | ['[7*]=C(C)C', '[4*]CC=[7*]', '[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC=[7*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])... |
CC(C)n1nccc1NC(=O)N1CCCC1CO | {
"ESOL (logS)": -4.143509599999999,
"LogP": 1.4526,
"Molecular Weight": 252.31799999999993,
"QED": 0.8550746507116289
} | C12H20N4O2 | ['[8*]C(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]CO', '[5*]N1CCCC1[13*]', ['8', '13']]] |
O=C1C(n2nc(-c3ccccc3)ccc2=O)CCN1CC(F)(F)F | {
"ESOL (logS)": -5.3022462,
"LogP": 2.2460000000000004,
"Molecular Weight": 337.301,
"QED": 0.8631492816566458
} | C16H14F3N3O2 | ['[10*]N1CCC([15*])C1=O', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1', '[8*]CC(F)(F)F'] | [['[8*]CC(F)(F)F', '[10*]N1CCC([15*])C1=O', ['8', '10']], ['[9*]n1nc([14*])ccc1=O', '[10*]N1CCC([15*])C1=O', ['9', '15']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1', ['14', '16']]] |
COc1cc(CNC(=O)c2cc(C)ccc2C)ccc1OCC(N)=O | {
"ESOL (logS)": -8.0737172,
"LogP": 2.10614,
"Molecular Weight": 342.39500000000015,
"QED": 0.8061249637343723
} | C19H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc... |
CC(C)(C)C(=O)NCC(=O)NCC(=O)NC1CC1 | {
"ESOL (logS)": -4.439376600000001,
"LogP": -0.4564999999999986,
"Molecular Weight": 255.31799999999998,
"QED": 0.6211960196746562
} | C12H21N3O3 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
C/C(=N\NC(=O)c1cc(C)oc1C)c1ccc(C)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -6.417287600000002,
"LogP": 3.2670600000000016,
"Molecular Weight": 315.329,
"QED": 0.5315884326917892
} | C16H17N3O4 | ['[6*]C(=O)N/N=C(\\C)c1ccc(C)c([N+](=O)[O-])c1', '[16*]c1cc(C)oc1C'] | [['[6*]C(=O)N/N=C(\\C)c1ccc(C)c([N+](=O)[O-])c1', '[16*]c1cc(C)oc1C', ['6', '16']]] |
O=C(NC1CCCCC1)c1ncc(-c2ccccn2)o1 | {
"ESOL (logS)": -5.175617000000001,
"LogP": 2.799100000000001,
"Molecular Weight": 271.32000000000005,
"QED": 0.9316409833888398
} | C15H17N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[14*]c1cnc([14*])o1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])o1', ['6', '14']], ['[14*]c1cnc([14*])o1', '[14*]c1ccccn1', ['14', '14']]] |
O=C(NCc1ccccc1)c1ccc(-c2ccco2)cc1 | {
"ESOL (logS)": -6.7636606000000015,
"LogP": 3.8766000000000025,
"Molecular Weight": 277.323,
"QED": 0.7860772325682045
} | C18H15NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1ccco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCC(C)c1noc(C2CCN(C(=O)c3cccs3)CC2)n1 | {
"ESOL (logS)": -6.759038000000001,
"LogP": 3.6644000000000023,
"Molecular Weight": 319.43000000000006,
"QED": 0.8625686336767783
} | C16H21N3O2S | ['[8*]C(C)CC', '[14*]c1noc([14*])n1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]C(C)CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CC(C)(C)C1CCc2c(sc(NC(=O)CSc3nc[nH]n3)c2C#N)C1 | {
"ESOL (logS)": -6.880641000000002,
"LogP": 3.6196800000000016,
"Molecular Weight": 375.5230000000001,
"QED": 0.7960319105205261
} | C17H21N5OS2 | ['[8*]C(C)(C)C', '[14*]c1sc2c(c1C#N)CCC([15*])C2', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc[nH]n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCC([15*])C2', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1sc2c(c1C#N)CCC([15*])C2', ['8', '15']], ['[11*]S[11*]', '[14*]c1nc[nH]n1', ['11', '14']]] |
Cc1noc(C)c1CN(C)CC(O)c1ccc(Br)cc1 | {
"ESOL (logS)": -7.341428800000001,
"LogP": 3.2193400000000016,
"Molecular Weight": 339.233,
"QED": 0.9087677249686571
} | C15H19BrN2O2 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N([5*])C', '[4*]CC([8*])O', '[16*]c1ccc(Br)cc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCCN2CCCCC2=O)n1 | {
"ESOL (logS)": -8.552438000000004,
"LogP": 4.1381200000000025,
"Molecular Weight": 430.55200000000036,
"QED": 0.661478701815248
} | C26H30N4O2 | ['[5*]N1CCc2c([nH]c3ccccc23)C1c1cccc(C)n1', '[1*]C(=O)CCC[8*]', '[10*]N1CCCCC1=O'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCc2c([nH]c3ccccc23)C1c1cccc(C)n1', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[10*]N1CCCCC1=O', ['8', '10']]] |
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC/C(=N\OC(C)=O)C(C)(C)C5CC[C@]43C)C12 | {
"ESOL (logS)": -9.720882400000008,
"LogP": 7.647700000000009,
"Molecular Weight": 511.7470000000004,
"QED": 0.23980813975333065
} | C32H49NO4 | ['[3*]O/N=C1\\CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4[C@H](C(=C)C)CC[C@]4([15*])CC[C@]23C)C1(C)C', '[6*]C(=O)O', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O/N=C1\\CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4[C@H](C(=C)C)CC[C@]4([15*])CC[C@]23C)C1(C)C', ['1', '3']], ['[6*]C(=O)O', '[3*]O/N=C1\\CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4[C@H](C(=C)C)CC[C@]4([15*])CC[C@]23C)C1(C)C', ['6', '15']]] |
CC1Oc2ccccc2OC1C(=O)Nc1cc(N2CCCC2)ncn1 | {
"ESOL (logS)": -5.121968600000001,
"LogP": 2.2438000000000002,
"Molecular Weight": 340.3830000000001,
"QED": 0.9233859074537677
} | C18H20N4O3 | ['[13*]C1Oc2ccccc2OC1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1Oc2ccccc2OC1C', ['6', '13']]] |
CCC(=O)Nc1ccc(N2CCN(C)CC2)cc1C | {
"ESOL (logS)": -4.7365394,
"LogP": 2.09532,
"Molecular Weight": 261.3689999999999,
"QED": 0.904771784060486
} | C15H23N3O | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])c(C)c1', ['5', '16']]] |
O=C(Cc1cccs1)Nc1cc2c(cc1Cl)OCCO2 | {
"ESOL (logS)": -5.7635558000000024,
"LogP": 3.353900000000002,
"Molecular Weight": 309.7740000000001,
"QED": 0.9455173738444854
} | C14H12ClNO3S | ['[1*]C(=O)C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1cc2c(cc1Cl)OCCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1Cl)OCCO2', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC[C@]1(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | {
"ESOL (logS)": -16.7134998,
"LogP": 6.744000000000008,
"Molecular Weight": 1013.0289999999995,
"QED": 0.08675953568092444
} | C54H63Cl2N5O10 | ['[8*]CC', '[1*]C(=O)[C@]1(c2cc3c(cc2[16*])N(C)[C@H]2[C@]([15*])(O)[C@H]([15*])[C@]4([15*])C=CCN5CC[C@]32[C@@H]54)C[C@@H]2CN(CCc3c1[nH]c1ccccc31)CC([15*])([15*])C2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)c([16*])c(Cl)c1', '[3*]OC', '[3*]OC', '[3*]OC', '[1*]C([6*])=O', '[3*]OC', '[3*]O[3*]', '[1*]C(C)=O', '[8*]CC'... | [['[1*]C(=O)[C@]1(c2cc3c(cc2[16*])N(C)[C@H]2[C@]([15*])(O)[C@H]([15*])[C@]4([15*])C=CCN5CC[C@]32[C@@H]54)C[C@@H]2CN(CCc3c1[nH]c1ccccc31)CC([15*])([15*])C2', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', ... |
O=C(c1cccs1)N(CCc1cccs1)Cc1ccoc1 | {
"ESOL (logS)": -8.685348000000001,
"LogP": 4.287700000000004,
"Molecular Weight": 317.435,
"QED": 0.679400182550247
} | C16H15NO2S2 | ['[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
CCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccoc1C | {
"ESOL (logS)": -6.7159754000000005,
"LogP": 3.7310000000000016,
"Molecular Weight": 305.71700000000004,
"QED": 0.635393847670309
} | C15H12ClNO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc(C#N)cc(Cl)c1[16*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccoc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C#N)cc(Cl)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(C#N)cc(Cl)c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']]] |
CC(=O)N1CCc2cc(NC(=O)c3ccc4cc[nH]c4c3)ccc21 | {
"ESOL (logS)": -5.133452800000001,
"LogP": 3.329200000000001,
"Molecular Weight": 319.3640000000001,
"QED": 0.7607221409544833
} | C19H17N3O2 | ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']]] |
COc1cccc(-c2nc3cc(F)ccc3c(N3CC4(CCOCC4)c4ccc(N5CCOCC5)cc43)c2C)n1 | {
"ESOL (logS)": -9.337296400000007,
"LogP": 5.789420000000006,
"Molecular Weight": 540.6390000000005,
"QED": 0.3248010460538918
} | C32H33FN4O3 | ['[3*]OC', '[14*]c1cccc([14*])n1', '[14*]c1nc2cc(F)ccc2c([16*])c1C', '[5*]N1CC2(CCOCC2)c2ccc([16*])cc21', '[5*]N1CCOCC1'] | [['[3*]OC', '[14*]c1cccc([14*])n1', ['3', '14']], ['[5*]N1CC2(CCOCC2)c2ccc([16*])cc21', '[14*]c1nc2cc(F)ccc2c([16*])c1C', ['5', '16']], ['[5*]N1CCOCC1', '[5*]N1CC2(CCOCC2)c2ccc([16*])cc21', ['5', '16']], ['[14*]c1cccc([14*])n1', '[14*]c1nc2cc(F)ccc2c([16*])c1C', ['14', '14']]] |
CCOc1ccc(-c2csc(CC(=O)N(C)C)n2)cc1 | {
"ESOL (logS)": -6.865290600000001,
"LogP": 2.839500000000001,
"Molecular Weight": 290.3879999999999,
"QED": 0.8501019751016263
} | C15H18N2O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1nc(SCC(=O)Nc2ccccc2Cl)nc(N(C)C)n1 | {
"ESOL (logS)": -7.413929,
"LogP": 2.3304,
"Molecular Weight": 353.83500000000015,
"QED": 0.7980457369417561
} | C14H16ClN5O2S | ['[3*]OC', '[14*]c1nc([14*])nc([14*])n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N(C)C', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])nc([14*])n1', ['11', '14']]] |
COc1ccccc1C(=O)Nc1cccc2ccc(C)nc12 | {
"ESOL (logS)": -6.005091200000001,
"LogP": 3.804120000000002,
"Molecular Weight": 292.338,
"QED": 0.798423404784781
} | C18H16N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2ccc(C)nc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc2ccc(C)nc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=C(Cc1cc(-c2ccc(F)cc2F)on1)N1CCCC1 | {
"ESOL (logS)": -5.428528000000001,
"LogP": 2.784700000000001,
"Molecular Weight": 292.2850000000001,
"QED": 0.8735943061801569
} | C15H14F2N2O2 | ['[1*]C(=O)C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccc(F)cc1F', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccc(F)cc1F', ['14', '16']]] |
COc1cc(N=c2ssnc2Cl)cc(OC)c1OC | {
"ESOL (logS)": -6.277809400000001,
"LogP": 3.116200000000001,
"Molecular Weight": 318.80700000000013,
"QED": 0.8127727314334579
} | C11H11ClN2O3S2 | ['[3*]OC', '[16*]c1cc(N=c2ssnc2Cl)cc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc(N=c2ssnc2Cl)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(N=c2ssnc2Cl)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(N=c2ssnc2Cl)cc([16*])c1[16*]', ['3', '16']]] |
CC(NC(C)c1ccc(Cl)c(Cl)c1)C(=O)NC1CC1 | {
"ESOL (logS)": -7.229538400000001,
"LogP": 3.3111000000000015,
"Molecular Weight": 301.21700000000004,
"QED": 0.8757823528095735
} | C14H18Cl2N2O | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
COc1ccc(CC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1 | {
"ESOL (logS)": -8.091540600000002,
"LogP": 4.313400000000003,
"Molecular Weight": 338.4030000000001,
"QED": 0.7620376230403659
} | C21H22O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C[8*]', '[16*]c1ccc2c(c1[16*])C=CC(C)(C)O2', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(c1[16*])C=CC(C)(C)O2', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc2c(c1[16*])C=CC(C)(C)O2', ['6', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN(C/C=C\CN)CCOCn1cnc2c(N)nc(N)nc21 | {
"ESOL (logS)": -6.496763800000002,
"LogP": -0.5884999999999982,
"Molecular Weight": 306.3740000000001,
"QED": 0.43502949118532125
} | C13H22N8O | ['[5*]N([5*])C', '[4*]CC=[7*]', '[7*]=CCN', '[4*]CC[4*]', '[3*]OC[8*]', '[9*]n1cnc2c(N)nc(N)nc21'] | [['[3*]OC[8*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC=[7*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC=[7*]', '[7*]=CCN', ['7', '7']], ['[3*]OC[8*]', '[9*]n1cnc2c(N)nc(N)nc21', ['8', '9']]] |
COCCN1CC(C(=O)NC2CCC(c3ccccc3)CC2)CC1=O | {
"ESOL (logS)": -7.615678000000001,
"LogP": 2.3239,
"Molecular Weight": 344.45500000000015,
"QED": 0.8615426905330184
} | C20H28N2O3 | ['[3*]OC', '[4*]CC[8*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[4*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[15*]C1CCC([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
CCc1nnc2n1CCN(c1ncnc3c1nnn3-c1ccccc1)C2 | {
"ESOL (logS)": -4.4920912,
"LogP": 1.3845999999999994,
"Molecular Weight": 347.3860000000001,
"QED": 0.5528685266900385
} | C17H17N9 | ['[8*]CC', '[5*]N1CCn2c([14*])nnc2C1', '[9*]n1nnc2c([14*])ncnc21', '[16*]c1ccccc1'] | [['[5*]N1CCn2c([14*])nnc2C1', '[9*]n1nnc2c([14*])ncnc21', ['5', '14']], ['[8*]CC', '[5*]N1CCn2c([14*])nnc2C1', ['8', '14']], ['[9*]n1nnc2c([14*])ncnc21', '[16*]c1ccccc1', ['9', '16']]] |
COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1N | {
"ESOL (logS)": -3.3432881999999995,
"LogP": 0.4323000000000001,
"Molecular Weight": 248.21599999999998,
"QED": 0.34266253087157605
} | C7H8N2O6S | ['[3*]OC', '[16*]c1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1N'] | [['[3*]OC', '[16*]c1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1N', ['3', '16']]] |
O=C(COC(=O)CCCOc1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -9.502191,
"LogP": 1.7582,
"Molecular Weight": 401.37500000000017,
"QED": 0.28260601131297475
} | C19H19N3O7 | ['[4*]CC(=O)NNC([6*])=O', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C(=O)CCC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(=O)NNC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC(=O)NNC([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']]] |
CCCC(=O)N1CCCC(c2nc(-c3ccc(OC)cc3)no2)C1 | {
"ESOL (logS)": -7.300599000000002,
"LogP": 3.2513000000000023,
"Molecular Weight": 329.4000000000001,
"QED": 0.84203618046767
} | C18H23N3O3 | ['[1*]C(=O)CCC', '[5*]N1CCCC([15*])C1', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)CCC', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)(C)n1cc(C#N)cc1NC(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.4599198000000015,
"LogP": 4.020480000000003,
"Molecular Weight": 301.77700000000004,
"QED": 0.9104415471910295
} | C16H16ClN3O | ['[8*]C(C)(C)C', '[9*]n1cc(C#N)cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc(C#N)cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1cc(C#N)cc1[14*]', ['8', '9']]] |
CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC4CCOCC4)cc3OCCO)nc2N1C1CCCC1 | {
"ESOL (logS)": -11.139377800000002,
"LogP": 3.143200000000001,
"Molecular Weight": 556.6390000000001,
"QED": 0.4266022541647047
} | C28H37FN6O5 | ['[8*]CC', '[5*]N1c2nc([14*])ncc2N(C)C(=O)[C@H]1[13*]', '[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCOCC1', '[3*]O[3*]', '[4*]CCO', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[5*]N1c2nc([14*])ncc2N(C)C(=O)[C@H]1[13*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']],... |
COC(=O)c1sc2nc(C)nc(Oc3ccc(C#N)cc3)c2c1C | {
"ESOL (logS)": -6.0701248,
"LogP": 3.758720000000002,
"Molecular Weight": 339.3760000000001,
"QED": 0.6754845845172285
} | C17H13N3O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc2nc(C)nc([14*])c2c1C', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[14*]c1sc2nc(C)nc([14*])c2c1C', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1sc2nc(C)nc([14*])c2c1C', ['6', '14']]] |
Clc1ccccc1N1CCN(Cc2ccccn2)CC1 | {
"ESOL (logS)": -5.5723588,
"LogP": 3.057200000000001,
"Molecular Weight": 287.79400000000004,
"QED": 0.8648526179189102
} | C16H18ClN3 | ['[16*]c1ccccc1Cl', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCOc1ccc2[nH]c3c(NCCN4CCOCC4)ncnc3c2c1 | {
"ESOL (logS)": -7.288729999999999,
"LogP": 2.2539,
"Molecular Weight": 341.415,
"QED": 0.7162221514747164
} | C18H23N5O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncnc2c1[nH]c1ccc([16*])cc12', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2c1[nH]c1ccc([16*])cc12', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c1[nH]c1ccc([16*])cc12', ['5', '14']]] |
COc1ccc([C@@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(N)=O)cc1 | {
"ESOL (logS)": -8.638473800000002,
"LogP": 0.6218999999999996,
"Molecular Weight": 409.46400000000017,
"QED": 0.3808906624311329
} | C18H23N3O6S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*][C@H]([8*])C(N)=O', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccc(O)c([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[4*][C@H]([8*])C(N)=O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[... |
CNC(=O)c1cccc(Nc2nc(C3CC3)nc3c(C)nn(C)c23)c1 | {
"ESOL (logS)": -6.028635400000001,
"LogP": 2.6523200000000005,
"Molecular Weight": 336.399,
"QED": 0.764973355724089
} | C18H20N6O | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1nc([14*])c2c(n1)c(C)nn2C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(n1)c(C)nn2C', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1nc([14*])c2c(n1)c(C)nn2C', '[15*]C1CC1', ['14', '15']]] |
CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NCC3CC3)C2)C1=O | {
"ESOL (logS)": -10.3125791,
"LogP": 4.030570000000003,
"Molecular Weight": 388.60000000000014,
"QED": 0.5879268940084899
} | C23H40N4O | ['[13*]C1([13*])NC(=N)N(C)C1=O', '[8*]CC[8*]', '[15*]C1CCCCC1', '[8*]C[8*]', '[15*][C@@H]1CCC[C@H]([15*])C1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['5', '15']], ['[8*]CC[8*]', '[13*]C1([13*])NC(=N)N(C)C1=O', ['8', '13']], ['[8*]C[8*]', '[13*]C1([13*])NC(=N)N(C)C1=O', ['8', '13']], ['[8*]CC[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[8*]C[8*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['8'... |
CNC(=O)c1cccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c1 | {
"ESOL (logS)": -9.352287200000003,
"LogP": 5.230100000000005,
"Molecular Weight": 469.89100000000013,
"QED": 0.5606725092303356
} | C22H23ClF3N3O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*][C... |
COC(=O)CN(C)C(=O)Cc1c(Cl)cccc1Cl | {
"ESOL (logS)": -5.7663042,
"LogP": 2.1673,
"Molecular Weight": 290.146,
"QED": 0.7983512171691125
} | C12H13Cl2NO3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
CC(C)c1ccc(Cc2ccccc2)c(O)c(=O)c1 | {
"ESOL (logS)": -5.622797800000001,
"LogP": 3.4666000000000023,
"Molecular Weight": 254.329,
"QED": 0.9102862218372414
} | C17H18O2 | ['[8*]C(C)C', '[16*]c1ccc([16*])c(O)c(=O)c1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C(C)C', '[16*]c1ccc([16*])c(O)c(=O)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])c(O)c(=O)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCCC1CCCC1)NCc1cccc(NC(=O)C2CC2)c1 | {
"ESOL (logS)": -8.883750800000001,
"LogP": 3.414600000000002,
"Molecular Weight": 329.44400000000013,
"QED": 0.7172084968755269
} | C19H27N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]CC... |
CC(C)c1nc2ccccc2cc1Oc1cnc(N)nc1N | {
"ESOL (logS)": -5.3192322,
"LogP": 3.1049000000000007,
"Molecular Weight": 295.346,
"QED": 0.7697315273689193
} | C16H17N5O | ['[8*]C(C)C', '[14*]c1nc2ccccc2cc1[16*]', '[3*]O[3*]', '[16*]c1cnc(N)nc1N'] | [['[3*]O[3*]', '[14*]c1nc2ccccc2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cnc(N)nc1N', ['3', '16']], ['[8*]C(C)C', '[14*]c1nc2ccccc2cc1[16*]', ['8', '14']]] |
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