Mrv0541 02231218012D          

 22 24  0  0  1  0            999 V2000
    4.5574   -2.5932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    0.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -0.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    2.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197    0.3277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276   -3.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177    1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548   -0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980   -0.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331   -1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -2.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04917

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C=CC(N)=C1Cl)C(=O)NC1CCN2CCCC1C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H22ClN3O2/c1-22-15-11(4-5-12(18)14(15)17)16(21)19-13-6-8-20-7-2-3-10(13)9-20/h4-5,10,13H,2-3,6-9,18H2,1H3,(H,19,21)

> <INCHI_KEY>
YFUAYKVMQVBSNG-UHFFFAOYSA-N

> <FORMULA>
C16H22ClN3O2

> <MOLECULAR_WEIGHT>
323.818

> <EXACT_MASS>
323.14005467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9844765874833216

> <JCHEM_AVERAGE_POLARIZABILITY>
33.46882572404702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-{1-azabicyclo[3.3.1]nonan-4-yl}-3-chloro-2-methoxybenzamide

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.1421751009999999

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.080192604348035

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.680444815480728

> <JCHEM_PKA_STRONGEST_BASIC>
8.802014422077466

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
88.73840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04917

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Renzapride

> <SYNONYMS>
Renzapride

$$$$