3052778
  -OEChem-10051720443D

 44 46  0     1  0  0  0  0  0999 V2000
   -5.2780   -1.2082    0.5989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -1.4624   -1.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -2.0402   -0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481    1.0131    1.1326 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7277    0.4081   -0.5105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    1.8135    0.5900 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -0.8456    0.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0871    0.0217   -0.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0280    0.0309    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225   -1.6364   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    1.2691   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    1.9282    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -0.7682   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.3350    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -0.3811   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.1679   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -0.6878   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    1.5408   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641   -0.1491    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    2.0794   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386    1.2345    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -2.6632    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -1.5777    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -0.5823   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    0.5426    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930   -0.5891    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -2.2062   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377   -2.3777    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.0106   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    1.0066   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    2.6437   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    2.5384    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -1.4075   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1736   -0.3339   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -0.1142    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0413    1.0703    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    1.2394    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    2.2302   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    3.1593   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1610    1.2175    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    2.8191    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -3.7401    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -2.4884    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   -2.2973    1.3051 H   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
  5 37  1  0  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  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
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  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
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04917

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YFUAYKVMQVBSNG-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$