Mrv1652307092023302D          

 13 12  0  0  0  0            999 V2000
10003.362010002.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.077010002.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.647410002.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.791810002.0684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.077010003.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.933210002.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.506510002.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.791810001.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.217610002.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.502010002.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.788510002.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.073010002.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.788510003.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0050502

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
GUAHPAJOXVYFON-ZETCQYMHSA-N

> <FORMULA>
C9H17NO3

> <MOLECULAR_WEIGHT>
187.2362

> <EXACT_MASS>
187.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.502646538323116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S)-8-amino-7-oxononanoic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-1.348430914964416

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.49687458848288

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.448242538766183

> <JCHEM_PKA_STRONGEST_BASIC>
8.081666960488755

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
48.7447

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S)-8-amino-7-oxononanoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0050502

> <GENERIC_NAME>
8-Amino-7-oxopelargonic acid

$$$$