Mrv1909 02062022542D          

 22 20  0  0  0  0            999 V2000
    3.4072   -1.7046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1033   -2.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    0.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144   -0.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -1.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485    0.1447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    0.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
 14  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 13  8  1  0  0  0  0
 12  9  1  0  0  0  0
 16 11  1  0  0  0  0
 20 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 17 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000393

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22ClN3O2.ClH.H2O/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);1H;1H2

> <INCHI_KEY>
KJBLQGHJOCAOJP-UHFFFAOYSA-N

> <FORMULA>
C14H25Cl2N3O3

> <MOLECULAR_WEIGHT>
354.273

> <EXACT_MASS>
353.127297095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9910549756029602

> <JCHEM_AVERAGE_POLARIZABILITY>
32.73032585192868

> <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 hydrate hydrochloride

> <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>
18.776301269039806

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.490737398832803

> <JCHEM_PKA_STRONGEST_BASIC>
9.04434504788482

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
83.51780000000002

> <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>
DBSALT000393

> <NAME>
Metoclopramide hydrochloride

> <DRUG_DRUGBANK_ID>
DB01233

> <DRUG_NAME>
Metoclopramide

> <CAS_NUMBER>
54143-57-6

> <UNII>
W1792A2RVD

$$$$