68142546
  -OEChem-05102421022D

 53 55  0     0  0  0  0  0  0999 V2000
    8.0206   -3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -5.2821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1373   -5.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -0.7524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    4.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -4.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1951   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    4.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -0.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -0.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -0.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160    0.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    0.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -1.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930   -2.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908   -1.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -3.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416   -3.8423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403    3.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639    4.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    4.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    5.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    5.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  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 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  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
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
68142546

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAEAAAADAzhnwYz9vcIVAChAyZiZQCCiCkhIqABmCA+7JiNbqLE+NuUNCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(6,7-dimethoxy-2-methyl-quinazolin-4-yl)piperazin-1-yl]propyl nitrate

> <PUBCHEM_IUPAC_CAS_NAME>
nitric acid 3-[4-(6,7-dimethoxy-2-methyl-4-quinazolinyl)-1-piperazinyl]propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(6,7-dimethoxy-2-methylquinazolin-4-yl)piperazin-1-yl]propyl nitrate

> <PUBCHEM_IUPAC_NAME>
3-[4-(6,7-dimethoxy-2-methylquinazolin-4-yl)piperazin-1-yl]propyl nitrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(6,7-dimethoxy-2-methyl-quinazolin-4-yl)piperazin-1-yl]propyl nitrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nitric acid 3-[4-(6,7-dimethoxy-2-methyl-quinazolin-4-yl)piperazino]propyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25N5O5/c1-13-19-15-12-17(27-3)16(26-2)11-14(15)18(20-13)22-8-6-21(7-9-22)5-4-10-28-23(24)25/h11-12H,4-10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
QAGIPJOMDZFQQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
391.18556891

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
391.4

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

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

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.18556891

> <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>
16  18  8
18  20  8
18  21  8
20  23  8
21  24  8
23  25  8
24  25  8
8  16  8
8  22  8
9  20  8
9  22  8

$$$$