16666441
  -OEChem-05082417152D

 56 60  0     0  0  0  0  0  0999 V2000
    3.4030   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -1.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -0.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    0.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259   -2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2988   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2988    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7988   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152    1.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    2.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366    1.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366   -2.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -2.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152   -1.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888   -1.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088   -1.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4188    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6088    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9888   -1.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9888    1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6088   -1.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6088    1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4188   -0.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 27  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 47  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16666441

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB9AAAHgAQAAAADAzBngQ/0JfMEACoA7V3dACCgCk3AqAJ2KG4ZNiIaPLA3fGUJQholgLIyaccicCegAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[2-(3-benzoylanilino)pyrimidin-4-yl]-6,8-dimethyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[2-(3-benzoylanilino)-4-pyrimidinyl]-6,8-dimethyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[2-(3-benzoylanilino)pyrimidin-4-yl]-6,8-dimethyl-3,4-dihydro-2<I>H</I>-pyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_NAME>
7-[2-(3-benzoylanilino)pyrimidin-4-yl]-6,8-dimethyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,8-dimethyl-7-[2-[[3-(phenylcarbonyl)phenyl]amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[2-(3-benzoylanilino)pyrimidin-4-yl]-6,8-dimethyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23N5O2/c1-16-22(17(2)31-14-13-27-25(33)23(16)31)21-11-12-28-26(30-21)29-20-10-6-9-19(15-20)24(32)18-7-4-3-5-8-18/h3-12,15H,13-14H2,1-2H3,(H,27,33)(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
YBRDXRNGPBQOIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
437.18517499

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=O)NCCN2C(=C1C3=NC(=NC=C3)NC4=CC=CC(=C4)C(=O)C5=CC=CC=C5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=O)NCCN2C(=C1C3=NC(=NC=C3)NC4=CC=CC(=C4)C(=O)C5=CC=CC=C5)C

> <PUBCHEM_CACTVS_TPSA>
88.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.18517499

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  12  8
11  12  8
17  18  8
18  20  8
21  22  8
21  24  8
22  23  8
23  25  8
24  26  8
25  26  8
28  29  8
28  30  8
29  31  8
3  10  8
3  8  8
30  32  8
31  33  8
32  33  8
5  17  8
5  19  8
6  19  8
6  20  8
8  11  8

$$$$