59729291
  -OEChem-05082405492D

 53 57  0     0  0  0  0  0  0999 V2000
    6.6353   -0.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.3487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    3.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    5.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    4.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    0.9353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    1.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    2.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    1.6051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142    2.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    2.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    3.6632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    3.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852    5.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6638    3.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    6.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2490    3.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523    4.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  2  0  0  0  0
  8 22  2  0  0  0  0
  8 28  1  0  0  0  0
  9 31  1  0  0  0  0
  9 33  2  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 45  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 29  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59729291

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8WLEAAAAAAFgB/gAAHgAQAAAADAzBngQ90LfJkACoA7V3dACCgC01EqAJ2aG4dNiIaPrA3fGUJYhohgLIyeccicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-benzoylpiperazin-1-yl)-2-[4-(3-pyridyl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-benzoyl-1-piperazinyl)-2-[4-(3-pyridinyl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-yl-5<I>H</I>-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_NAME>
1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(phenylcarbonyl)piperazin-1-yl]-2-(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-benzoylpiperazino)-2-[4-(3-pyridyl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20N6O3/c31-22(18-14-26-21-19(27-15-28-20(18)21)17-7-4-8-25-13-17)24(33)30-11-9-29(10-12-30)23(32)16-5-2-1-3-6-16/h1-8,13-15,26H,9-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
PZEBQOOWAUNKHI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
440.15968852

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3N=CN=C4C5=CN=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3N=CN=C4C5=CN=CC=C5

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.15968852

> <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>
17  19  8
17  21  8
18  23  8
18  24  8
19  20  8
20  22  8
23  26  8
24  27  8
25  30  8
25  31  8
26  29  8
27  29  8
30  32  8
32  33  8
6  20  8
6  21  8
7  19  8
7  28  8
8  22  8
8  28  8
9  31  8
9  33  8

$$$$