Mrv1909 02062022512D          

 20 20  0  0  0  0            999 V2000
   -1.4256    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    1.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    0.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -1.0338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    0.6123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    0.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
 12  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
 11  6  1  0  0  0  0
 10  7  1  0  0  0  0
 14  9  1  0  0  0  0
 18 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 15 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01233

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)

> <INCHI_KEY>
TTWJBBZEZQICBI-UHFFFAOYSA-N

> <FORMULA>
C14H22ClN3O2

> <MOLECULAR_WEIGHT>
299.796

> <EXACT_MASS>
299.14005467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9910549756029602

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70049090636881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.3972700643333331

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.77630126903981

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.490737398832797

> <JCHEM_PKA_STRONGEST_BASIC>
9.04434504788482

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
83.5178

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01233

> <SECONDARY_ACCESSION_NUMBERS>
APRD00665

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Metoclopramide

> <SYNONYMS>
2-methoxy-4-amino-5-chloro-N,N-(dimethylaminoethyl)benzamide; 2-methoxy-5-chloroprocainamide; 4-amino-5-chloro-2-methoxy-N-(β-diethylaminoethyl)benzamide; 4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide; Metoclopramida; Metoclopramide; Metoclopramidum

> <PRODUCTS>
Apo-metoclop Tab 10mg; Apo-metoclop Tab 5mg; Gimoti; METOCLOPRAMIDE hydrochloride; Mar-metoclopramide; Maxeran 5mg Tab; Maxeran Liq; Maxeran-10 (10mg Tablet); Maxeran-5 (5mg Tablet); Metoclopramide; Metoclopramide Hydrochloride; Metoclopramide Hydrochloride Injection; Metoclopramide Hydrochloride Injection Hs; Metoclopramide Injection USP; Metoclopramide Tab 10mg; Metoclopramide Tab 5mg; Metoclopramide hydrochloride; Metozolv ODT; Nu-metoclopramide-tab 10mg; Nu-metoclopramide-tab 5mg; PCP 100 Kit; PMS-metoclopramide Hydrochloride Injection; PMS-metoclopramide Hydrochloride Oral Solution; PMS-metoclopramide Hydrochloride Tablets; PMS-metoclopramide Oral Solution; PMS-metoclopramide Tablets; Reglan; Reglan Inj 5mg/ml; Reglan Injectable Liq 5mg/ml; Reglan Syr 1mg/ml; Reglan Syrup 1mg/ml; Reglan Tab 10mg; Reglan Tab 5mg; Reglan-5 Tab 5mg

> <INTERNATIONAL_BRANDS>
Cerucal; Degan; Elieten; Maxeran; Maxolon; METOZOLV; Plasil1; Plazilin; Pramin; Primperan; Pulin; Pylomid; Reliveran

> <SALTS>
Metoclopramide hydrochloride; Metoclopramide hydrochloride anhydrous

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