Mrv1652312081619462D          

 28 29  0  0  0  0            999 V2000
   -0.5517    4.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    3.2593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    1.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    0.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -0.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780   -1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -1.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -2.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -3.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -2.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -1.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001002

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N5O2.2ClH/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24;;/h2-8H,9-13H2,1H3,(H,21,26);2*1H

> <INCHI_KEY>
FFNMBRCFFADNAO-UHFFFAOYSA-N

> <FORMULA>
C19H23Cl2N5O2

> <MOLECULAR_WEIGHT>
424.33

> <EXACT_MASS>
423.1228804

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.76397846385107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-methylpiperazin-1-yl)acetyl]-2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one dihydrochloride

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.9670228606666662

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.009877214919342

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.016805375624607

> <JCHEM_PKA_STRONGEST_BASIC>
7.197247040136147

> <JCHEM_POLAR_SURFACE_AREA>
68.78

> <JCHEM_REFRACTIVITY>
100.92569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(4-methylpiperazin-1-yl)acetyl]-2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001002

> <NAME>
Pirenzepine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00670

> <DRUG_NAME>
Pirenzepine

> <CAS_NUMBER>
29868-97-1

> <UNII>
10YM403FLS

$$$$