Mrv1909 11242014382D          

 21 22  0  0  0  0            999 V2000
    3.3242    0.0061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    0.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    1.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558    0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  2  0  0  0  0
 11 16  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003072

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3.ClH/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);1H

> <INCHI_KEY>
SWKDMSRRIBZZAY-UHFFFAOYSA-N

> <FORMULA>
C17H20ClN3

> <MOLECULAR_WEIGHT>
301.82

> <EXACT_MASS>
301.1345754

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9943272833850388

> <JCHEM_AVERAGE_POLARIZABILITY>
30.08977538641691

> <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 hydrochloride

> <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>
82.88750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminacrine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003072

> <NAME>
Antazoline hydrochloride

> <DRUG_DRUGBANK_ID>
DB08799

> <DRUG_NAME>
Antazoline

> <CAS_NUMBER>
2508-72-7

> <UNII>
FP8Q8F72JH

$$$$