68143020
  -OEChem-04232420172D

 56 58  0     0  0  0  0  0  0999 V2000
    8.0090   -4.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8577   -5.7821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7410   -4.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -0.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    4.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -4.7821    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1951    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069    0.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -0.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160    1.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    1.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -1.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930   -1.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908   -1.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -2.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416   -3.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6299   -3.3869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2394   -2.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403    4.2705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639    5.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    5.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    5.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    5.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  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 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 23  1  0  0  0  0
  9 20  1  0  0  0  0
  9 23  2  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  2  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  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
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
68143020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27N5O5/c1-14-20-16-13-18(28-3)17(27-2)12-15(16)19(21-14)23-9-7-22(8-10-23)6-4-5-11-29-24(25)26/h12-13H,4-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DLJVKKJJBRTAKU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
405.20121898

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
405.4

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

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

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.20121898

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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
19  20  8
19  22  8
20  24  8
22  25  8
24  26  8
25  26  8
8  17  8
8  23  8
9  20  8
9  23  8

$$$$