52675164
  -OEChem-04182407082D

 49 52  0     0  0  0  0  0  0999 V2000
    4.6660    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    2.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3263    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1503   -0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  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 21  1  0  0  0  0
  6 41  1  0  0  0  0
  7 15  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
52675164

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAUAAAADAjBmAQzwIPQQACpAidydwCCAAElAgApiAEYZMoIYDrA3ZGUIYhgkADIyccYiACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N5O3/c1-14-12-15(6-7-18(14)25(27)28)24-10-8-23(9-11-24)13-19-21-17-5-3-2-4-16(17)20(26)22-19/h2-7,12H,8-11,13H2,1H3,(H,21,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IYOQNYXXQPVYQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
379.16443955

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)N2CCN(CC2)CC3=NC(=O)C4=CC=CC=C4N3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)N2CCN(CC2)CC3=NC(=O)C4=CC=CC=C4N3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.16443955

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  18  8
17  19  8
18  20  8
19  20  8
21  22  8
21  25  8
22  23  8
22  26  8
25  27  8
26  28  8
27  28  8
6  15  8
6  21  8
7  15  8
7  23  8

$$$$