71305063
  -OEChem-05042413482D

 57 60  0     0  0  0  0  0  0999 V2000
    7.0767   -3.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1861   -4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758   -2.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1554   -1.2398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8733   -2.1572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    4.2716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8737    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5677   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1796    1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8257    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9216    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1570    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8912   -2.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   -2.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643   -0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8707   -3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369    0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822    1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    2.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    4.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653    1.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6360   -0.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4160    0.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0154    0.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1113    1.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    1.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7319    0.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2879    1.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7631    1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0262    2.2832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778   -3.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8737   -3.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841   -3.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8882   -2.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -1.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252   -0.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7934   -4.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    2.1906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    3.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    3.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299    4.3016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3298    4.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  1  0  0  0  0
  2 52  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  2  0  0  0  0
  5 14  1  0  0  0  0
  5 19  2  0  0  0  0
  6 18  1  0  0  0  0
  6 22  2  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 28  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 45  1  0  0  0  0
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 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
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 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71305063

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
715

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAABAAAAACB8AAAHgAICAAADgjhnwY/0JcMEgCqAzd3dACShC03kqAZ2CG4dNiKePrA3fGUpYhoiALYyWcciICPCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,1-dimethylpropyl)-1-(2-hydroxyethyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrazolo[4,3-e][1,4]diazepin-8-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1-imidazolyl)phenyl]-8-pyrazolo[4,3-e][1,4]diazepinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrazolo[4,3-e][1,4]diazepin-8-one

> <PUBCHEM_IUPAC_NAME>
1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrazolo[4,3-e][1,4]diazepin-8-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrazolo[4,3-e][1,4]diazepin-8-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-tert-amyl-1-(2-hydroxyethyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrazolo[4,3-e][1,4]diazepin-8-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N6O2/c1-5-23(3,4)21-19-20(29(27-21)12-13-30)22(31)25-14-18(26-19)16-6-8-17(9-7-16)28-11-10-24-15(28)2/h6-11,14,30H,5,12-13H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
FXBLVQONVPGKRY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
418.21172409

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)C1=NN(C2=C1N=C(C=NC2=O)C3=CC=C(C=C3)N4C=CN=C4C)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)C1=NN(C2=C1N=C(C=NC2=O)C3=CC=C(C=C3)N4C=CN=C4C)CCO

> <PUBCHEM_CACTVS_TPSA>
97.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.21172409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
14  15  8
15  18  8
19  22  8
21  23  8
21  24  8
23  26  8
24  27  8
25  26  8
25  27  8
29  30  8
3  15  8
3  4  8
4  10  8
5  14  8
5  19  8
6  18  8
6  22  8
7  28  8
7  29  8
8  28  8
8  30  8

$$$$