670
  Mrv0541 02231214552D          

 26 29  0  0  0  0            999 V2000
    4.7423   -0.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    3.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -1.0689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -2.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.9934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404    2.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.7572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -3.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    0.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717    2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00670

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N5O2/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)

> <INCHI_KEY>
RMHMFHUVIITRHF-UHFFFAOYSA-N

> <FORMULA>
C19H21N5O2

> <MOLECULAR_WEIGHT>
351.4023

> <EXACT_MASS>
351.169524941

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6083799332018834

> <JCHEM_AVERAGE_POLARIZABILITY>
37.1127068517996

> <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

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.9670228606666662

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.03825930891049

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.778968333917566

> <JCHEM_PKA_STRONGEST_BASIC>
7.197253618158763

> <JCHEM_POLAR_SURFACE_AREA>
68.78

> <JCHEM_REFRACTIVITY>
100.92570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00670

> <SECONDARY_ACCESSION_NUMBERS>
APRD00515

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pirenzepine

> <SYNONYMS>
11-((4-Methyl-1-piperazinyl)acetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one; Pirenzepin; Pirenzepina; Pirenzépine; Pirenzepine; Pirenzepinum

> <PRODUCTS>
Gastrozepin Tab 50mg

> <INTERNATIONAL_BRANDS>
Anquwei; Folinzepin; Garendopine; Gaspin; Gastrozepin; Gastsion; Gaszepin; Karoderin; Kawaipin; Kiccalzin; Lizepine; Lonzepin; Muszepin; Pilenzel; Pin; Pirepine; Pirodeine; Pizepine; Ranclic; Regastric; Stomazepin; Ulopine

> <SALTS>
Pirenzepine hydrochloride

$$$$