2200
  Mrv0541 02241214202D          

 20 22  0  0  1  0            999 V2000
    4.5080   -0.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550    1.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    1.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08799

> <DATABASE_NAME>
drugbank

> <SMILES>
C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)

> <INCHI_KEY>
REYFJDPCWQRWAA-UHFFFAOYSA-N

> <FORMULA>
C17H19N3

> <MOLECULAR_WEIGHT>
265.3529

> <EXACT_MASS>
265.157897623

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9943272833850388

> <JCHEM_AVERAGE_POLARIZABILITY>
30.112006714906364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-N-[(4,5-dihydro-1H-imidazol-2-yl)methyl]aniline

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.8763921879999996

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.24373819787142

> <JCHEM_POLAR_SURFACE_AREA>
27.63

> <JCHEM_REFRACTIVITY>
82.88750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08799

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Antazoline

> <SYNONYMS>
2-(N-Benzylanilinomethyl)-2-imidazoline; 2-(N-Phenyl-N-benzylaminomethyl)imidazoline; 4,5-Dihydro-N-phenyl-N-phenylmethyl-1H-imidazole-2-methanamine; Antazolina; Antazoline; Antazolinum

> <PRODUCTS>
Albalon A; Cooper A.R.; Ophtrivin A Ophthalmic Dps; Refresh Eye Allergy Relief; Steritears Ar; Vasocon A Eye Drops; Vasocon A Oph Soln; Zincfrin A

> <SALTS>
Antazoline hydrochloride; Antazoline phosphate; Antazoline sulfate

$$$$