Mrv1652304032019082D          

 18 17  0  0  1  0            999 V2000
   -6.7914   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0677   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7822   -4.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  6  0  0  0
 13 17  1  1  0  0  0
 14 18  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0062579

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H31NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h13-14,16H,3-12,15H2,1-2H3/t13-,14+/m0/s1

> <INCHI_KEY>
WMUMHAZHWIUBPN-UONOGXRCSA-N

> <FORMULA>
C14H31NO

> <MOLECULAR_WEIGHT>
229.408

> <EXACT_MASS>
229.240564622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.161001207550147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-2-aminotetradecan-3-ol

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.041229552000001

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.620677015190715

> <JCHEM_PKA_STRONGEST_BASIC>
9.832643159837946

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
70.98169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xestoaminol C

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062579

> <GENERIC_NAME>
Xestoaminol C

$$$$