42555571
  -OEChem-10051720043D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.6947   -0.0387    1.5323 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2941   -1.8560    0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    1.2123   -1.2085 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6544    0.3500    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347   -0.5614   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    1.2873    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    1.1510   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -1.3338   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    0.5119    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053   -0.3995   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976    0.2974   -0.6449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3038   -0.6206    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.2823    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    0.0346   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664   -1.2934   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    1.8811    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    1.9970   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    1.7786   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426    1.8437    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -1.9247   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522   -2.0429    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -0.0902    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    1.2139    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663   -0.9889    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    0.2124   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -0.3398   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    1.7405   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    1.8934   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    0.6846   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB02884

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1CCCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1

> <INCHI_KEY>
ORQXBVXKBGUSBA-QMMMGPOBSA-N

> <FORMULA>
C9H17NO2

> <MOLECULAR_WEIGHT>
171.2368

> <EXACT_MASS>
171.125928793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0029686359186971156

> <JCHEM_AVERAGE_POLARIZABILITY>
19.36220800543255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-cyclohexylpropanoic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.7163262229723191

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.726797050721547

> <JCHEM_PKA_STRONGEST_BASIC>
9.518406106650723

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
46.1717

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$