60501467
  -OEChem-04262412262D

 46 49  0     0  0  0  0  0  0999 V2000
    4.6660    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.0600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7 15  2  0  0  0  0
  7 22  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  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
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  2  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
60501467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAUAAAADAjBmAQxwIPQQACpAidydwCCAAElAgApiAEYZMoIYDrA3dGUIYhgkADIyccYiACOAAAAAAQCAAAAAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-(3-nitrophenyl)-1-piperazinyl]methyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-1<I>H</I>-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-(3-nitrophenyl)piperazino]methyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N5O3/c25-19-16-6-1-2-7-17(16)20-18(21-19)13-22-8-10-23(11-9-22)14-4-3-5-15(12-14)24(26)27/h1-7,12H,8-11,13H2,(H,20,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
UGFLJSYJDGKESH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
365.14878949

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=NC(=O)C3=CC=CC=C3N2)C4=CC(=CC=C4)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=NC(=O)C3=CC=CC=C3N2)C4=CC(=CC=C4)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.14878949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
14  16  8
14  17  8
16  19  8
17  21  8
18  20  8
18  24  8
19  23  8
20  22  8
20  25  8
21  23  8
24  26  8
25  27  8
26  27  8
6  15  8
6  18  8
7  15  8
7  22  8

$$$$