9576891
  -OEChem-10051720493D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.8281    1.2803   -1.9857 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    3.3043    0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    1.2644    0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204   -0.1009   -0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    0.6070    0.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738   -0.7568   -0.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855   -0.1760    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.7539   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231   -1.6285    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -2.2252   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -2.3790   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    1.2915   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    1.9662    0.6802 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9167    1.2527    1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    0.5650   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990   -0.1087   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -0.6595    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803   -0.1637   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -1.2788    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505   -1.3003    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    0.3694    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    0.2555    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   -0.7093   -2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -0.2391   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773   -1.6577    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   -2.1327    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985   -2.6772   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -2.7709   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -1.9834   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -3.4394    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982    1.3405   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    1.8752   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    2.0700    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    0.2229    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    1.7988    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.2543   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -0.6354    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945    0.2533   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885   -1.7305    2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7147   -1.7711    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  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
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06258

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CO\N=C(/Cl)C1=CN=CC=C1)CN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClN3O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2/b17-14-

> <INCHI_KEY>
NMOVJBAGBXIKCG-VKAVYKQESA-N

> <FORMULA>
C14H20ClN3O2

> <MOLECULAR_WEIGHT>
297.781

> <EXACT_MASS>
297.124404606

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9934826684801046

> <JCHEM_AVERAGE_POLARIZABILITY>
31.883355014749313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N-[2-hydroxy-3-(piperidin-1-yl)propoxy]pyridine-3-carbonimidoyl chloride

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.5726021626666666

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004873531295999

> <JCHEM_PKA_STRONGEST_BASIC>
9.136488215512335

> <JCHEM_POLAR_SURFACE_AREA>
57.95

> <JCHEM_REFRACTIVITY>
79.4434

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$