CPV
  Mrv0541 02241213312D          

 22 22  0  0  0  0            999 V2000
    2.4787   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -1.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.2151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4087    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -0.2151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2412    0.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -0.9296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4787   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -2.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -1.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  4  2  1  1  0  0  0
  4 20  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 14  1  0  0  0  0
  6 13  1  0  0  0  0
  7  4  1  0  0  0  0
  7  8  1  1  0  0  0
  7 12  1  0  0  0  0
  7 21  1  6  0  0  0
 10 12  1  0  0  0  0
 10 11  1  6  0  0  0
 10 22  1  6  0  0  0
 11 18  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07581

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/t12-,13-,14-/m0/s1

> <INCHI_KEY>
SRFUYEFGHOTBHV-IHRRRGAJSA-N

> <FORMULA>
C15H29NO3

> <MOLECULAR_WEIGHT>
271.3957

> <EXACT_MASS>
271.214743799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005176765247044777

> <JCHEM_AVERAGE_POLARIZABILITY>
31.844150095160277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(propan-2-yl)hexanoic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.2991366875231496

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.609474286852695

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5164105451624135

> <JCHEM_PKA_STRONGEST_BASIC>
9.874566837529567

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
75.2376

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07581

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACID

$$$$