Mrv1572004221604412D          

 24 25  0  0  0  0            999 V2000
   -4.5578    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455   -0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251   -1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -0.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -1.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847   -0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433    1.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    0.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    1.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 14  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001124

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O.ClH/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H

> <INCHI_KEY>
HNNIWKQLJSNAEQ-UHFFFAOYSA-N

> <FORMULA>
C19H24ClN3O

> <MOLECULAR_WEIGHT>
345.87

> <EXACT_MASS>
345.1607901

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54102084230057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}dimethylamine hydrochloride

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.659847397

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.256663067303403

> <JCHEM_POLAR_SURFACE_AREA>
30.290000000000003

> <JCHEM_REFRACTIVITY>
105.56290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tantum hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001124

> <NAME>
Benzydamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09084

> <DRUG_NAME>
Benzydamine

> <CAS_NUMBER>
132-69-4

> <UNII>
K2GI407R4Q

$$$$