33474
  -OEChem-05092408292D

 36 38  0     0  0  0  0  0  0999 V2000
    2.0000    2.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    0.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    2.2767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016    1.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    0.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    1.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738   -2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057   -0.6964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963   -1.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    2.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984    1.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    0.7761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    2.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330    3.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    3.0939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665   -1.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034   -0.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283   -0.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -0.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -1.4371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5653   -2.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -3.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723   -3.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAABAAAAACBwAAAHgAYAAAADAjBngQywJLIAACqAyVyVACSBAAhkAAY2CC4VJgIYKLA0dGUpAhgnADIyAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-3-methyl-8-phenyl-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-3-methyl-8-phenyl-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-3-methyl-8-phenyl-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-5-one

> <PUBCHEM_IUPAC_NAME>
1-ethyl-3-methyl-8-phenyl-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-3-methyl-8-phenyl-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-3-methyl-8-phenyl-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
YFHYNLHGFKXAIQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
268.13241115

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
268.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
59.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.13241115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  16  8
11  17  8
16  18  8
17  19  8
18  20  8
19  20  8
2  4  8
2  6  8
4  9  8
6  7  8
7  9  8

$$$$