1425
  Mrv0541 02231215292D          

 23 25  0  0  1  0            999 V2000
    4.4999   -0.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -2.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    2.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144    0.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385   -0.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385   -1.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200   -1.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01425

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N5O2/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)

> <INCHI_KEY>
KSEYRUGYKHXGFW-UHFFFAOYSA-N

> <FORMULA>
C16H21N5O2

> <MOLECULAR_WEIGHT>
315.3702

> <EXACT_MASS>
315.169524941

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8464101816221098

> <JCHEM_AVERAGE_POLARIZABILITY>
33.92395876754942

> <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}-2H-1,2,3-benzotriazole-5-carboxamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.1338763779244754

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.566342300624335

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.109513317320133

> <JCHEM_PKA_STRONGEST_BASIC>
7.770149333400758

> <JCHEM_POLAR_SURFACE_AREA>
83.13999999999999

> <JCHEM_REFRACTIVITY>
89.2115

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01425

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Alizapride

> <SYNONYMS>
Alizaprida; Alizapride; Alizapridum

> <INTERNATIONAL_BRANDS>
Limican; Plitican; Vergentan

> <SALTS>
Alizapride hydrochloride

$$$$