68141643
  -OEChem-04262423572D

 50 52  0     0  0  0  0  0  0999 V2000
    7.1604   -3.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -5.0271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8924   -3.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -1.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    0.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    4.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -4.0272    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1951   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    4.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -1.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -0.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -0.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -1.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160    0.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    0.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930   -2.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -2.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908   -1.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403    3.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639    4.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    4.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    5.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    5.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  2  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
68141643

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
485

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAEAAAADAzhnwYz9vcIVAChAyZiZQCCiCkhIqABmCA+7JiPbqLE+NuUNCpuwBva6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(6,7-dimethoxy-2-methyl-quinazolin-4-yl)piperazin-1-yl]ethyl nitrate

> <PUBCHEM_IUPAC_CAS_NAME>
nitric acid 2-[4-(6,7-dimethoxy-2-methyl-4-quinazolinyl)-1-piperazinyl]ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(6,7-dimethoxy-2-methylquinazolin-4-yl)piperazin-1-yl]ethyl nitrate

> <PUBCHEM_IUPAC_NAME>
2-[4-(6,7-dimethoxy-2-methylquinazolin-4-yl)piperazin-1-yl]ethyl nitrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(6,7-dimethoxy-2-methyl-quinazolin-4-yl)piperazin-1-yl]ethyl nitrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nitric acid 2-[4-(6,7-dimethoxy-2-methyl-quinazolin-4-yl)piperazino]ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23N5O5/c1-12-18-14-11-16(26-3)15(25-2)10-13(14)17(19-12)21-6-4-20(5-7-21)8-9-27-22(23)24/h10-11H,4-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
NMIZGNZCKJDBSH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
377.16991885

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
377.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)CCO[N+](=O)[O-])OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)CCO[N+](=O)[O-])OC)OC

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.16991885

> <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>
16  17  8
17  19  8
17  20  8
19  22  8
20  23  8
22  24  8
23  24  8
8  16  8
8  21  8
9  19  8
9  21  8

$$$$