Mrv1533006081517382D          
 
 12 12  0  0  1  0            999 V2000
   12.2351   -9.0497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9404   -8.6407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2351   -9.8750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5298   -8.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -9.0497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9404   -7.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9404  -10.2915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5259  -10.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -9.8750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3623   -8.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9404  -11.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3660  -10.2802    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
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  1  0  0  0
  9 12  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB005544

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6-

> <INCHI_KEY>
JXAOTICXQLILTC-CDRYSYESSA-N

> <FORMULA>
C6H13NO5

> <MOLECULAR_WEIGHT>
179.172

> <EXACT_MASS>
179.079372523

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.541514486905832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3r,4R,5S,6s)-6-aminocyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.8888914486666666

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.215893017862133

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.500621515094501

> <JCHEM_PKA_STRONGEST_BASIC>
8.285903272343596

> <JCHEM_POLAR_SURFACE_AREA>
127.17000000000002

> <JCHEM_REFRACTIVITY>
37.4325

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
scyllo-inosamine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23873

> <GENERIC_NAME>
Phospholipid olefinic fatty acid

$$$$