157
  Mrv0541 02241213022D          

 19 19  0  0  0  0            999 V2000
    0.0494    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   -1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911   -1.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -0.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -0.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    0.4865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9189    1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    0.4161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5426    1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -0.1372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1296   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    0.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -0.0797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    0.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8 16  2  0  0  0  0
 13  9  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  1  0  0  0
 10 17  1  6  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  1  0  0  0
 15 16  1  1  0  0  0
 15 19  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06861

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CCCCC(N)=N)(C=O)[C@@]1([H])CCC[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/t9-,10+,11-/m0/s1

> <INCHI_KEY>
InChIKey=FCDJKFJACUMSOZ-AXFHLTTASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.703941316310924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
226.168127958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-6-[(1R,2S)-2-hydroxycyclopentyl]-7-oxoheptanimidamide

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.430713011666667

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MASS>
226.3153

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.117682364569333

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.752310922477676

> <JCHEM_PKA_STRONGEST_BASIC>
12.874849198071498

> <JCHEM_POLAR_SURFACE_AREA>
87.17

> <JCHEM_REFRACTIVITY>
73.54729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1R,2S)-2-hydroxycyclopentyl]-7-oxoheptanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06861

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE

$$$$