Mrv1652312081619112D          

 24 25  0  0  0  0            999 V2000
    0.5688   -0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -0.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891   -0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    1.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    0.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -0.3096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -2.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737    0.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    0.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -0.5690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    0.0000    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  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  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000918

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=C(C=C2N=NNC2=C1)C(=O)NCC1CCCN1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N5O2.ClH/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2;/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20);1H

> <INCHI_KEY>
BRECEDGYMYXGNF-UHFFFAOYSA-N

> <FORMULA>
C16H22ClN5O2

> <MOLECULAR_WEIGHT>
351.84

> <EXACT_MASS>
351.1462027

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.53988857649057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide hydrochloride

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.0354470609136837

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.788153270259546

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.407086766779681

> <JCHEM_PKA_STRONGEST_BASIC>
7.690625331114858

> <JCHEM_POLAR_SURFACE_AREA>
83.13999999999999

> <JCHEM_REFRACTIVITY>
88.88940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000918

> <NAME>
Alizapride hydrochloride

> <DRUG_DRUGBANK_ID>
DB01425

> <DRUG_NAME>
Alizapride

> <CAS_NUMBER>
59338-87-3

> <UNII>
41BT72BOQ7

$$$$