Mrv0541 08221314502D          

 17 18  0  0  0  0            999 V2000
   -2.1101    1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -2.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -2.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -0.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000127

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C(C1=NCCN1)C1=CC=CC2=CC=CC=C12

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

> <INCHI_KEY>
DJDFFEBSKJCGHC-UHFFFAOYSA-N

> <FORMULA>
C14H15ClN2

> <MOLECULAR_WEIGHT>
246.735

> <EXACT_MASS>
246.092376197

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993561369898548

> <JCHEM_AVERAGE_POLARIZABILITY>
23.775040236109135

> <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 hydrochloride

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.1931169496666665

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000127

> <NAME>
Naphazoline hydrochloride

> <DRUG_DRUGBANK_ID>
DB06711

> <DRUG_NAME>
Naphazoline

> <CAS_NUMBER>
550-99-2

> <UNII>
MZ1131787D

$$$$