Mrv0541 08221314522D          

 22 22  0  0  0  0            999 V2000
    0.8054    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -1.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -1.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -1.5310    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    0.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -0.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 13 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000480

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H

> <INCHI_KEY>
VBCPVIWPDJVHAN-UHFFFAOYSA-N

> <FORMULA>
C18H23Cl2NO

> <MOLECULAR_WEIGHT>
340.287

> <EXACT_MASS>
339.115669777

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.884828430442268

> <JCHEM_AVERAGE_POLARIZABILITY>
34.08371354058517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl(2-chloroethyl)(1-phenoxypropan-2-yl)amine hydrochloride

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.6397570586666665

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.885513783069636

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
88.915

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000480

> <NAME>
Phenoxybenzamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00925

> <DRUG_NAME>
Phenoxybenzamine

> <CAS_NUMBER>
63-92-3

> <UNII>
X1IEG24OHL

$$$$