Mrv1718001171814162D          

 20 21  0  0  0  0            999 V2000
    2.7290   -0.9312    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7255   -0.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -1.3462    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0113   -1.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    1.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <DATABASE_ID>
DBSALT002621

> <DATABASE_NAME>
drugbank

> <SMILES>
O[N+]([O-])=O.C(C1=NCCN1)C1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2.HNO3/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;2-1(3)4/h1-7H,8-10H2,(H,15,16);(H,2,3,4)

> <INCHI_KEY>
ZAHXYMFVNNUHCP-UHFFFAOYSA-N

> <FORMULA>
C14H15N3O3

> <MOLECULAR_WEIGHT>
273.292

> <EXACT_MASS>
273.111341355

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.773447172006886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(naphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazole; nitric acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.1931169496666665

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.190926808201356

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
65.51950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphazoline; nitric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002621

> <NAME>
Naphazoline nitrate

> <DRUG_DRUGBANK_ID>
DB06711

> <DRUG_NAME>
Naphazoline

> <CAS_NUMBER>
5144-52-5

> <UNII>
SC99GR1T5S

$$$$