Mrv1718006231812532D          

 22 21  0  0  0  0            999 V2000
   -5.7158    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 20  1  6  0  0  0
  3  4  1  0  0  0  0
  4 22  1  1  0  0  0
  4  5  1  0  0  0  0
  5 21  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14119

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1

> <INCHI_KEY>
AERBNCYCJBRYDG-KSZLIROESA-N

> <FORMULA>
C18H39NO3

> <MOLECULAR_WEIGHT>
317.5072

> <EXACT_MASS>
317.292994119

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04821545288787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4R)-2-aminooctadecane-1,3,4-triol

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.6976906383333326

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.815152200058375

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.447718983386185

> <JCHEM_PKA_STRONGEST_BASIC>
8.908333300303687

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
92.2909

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytosphingosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14119

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phytosphingosine

> <SYNONYMS>
(+)-D-ribo-phytosphingosine; 4-D-Hydroxysphinganine; 4-R-hydroxyoctadecasphinganine; C18-phytosphingosine; D-ribo-phytosphingosine; DS-phytosphingosine

> <PRODUCTS>
P1P AC Repair Ampoule

> <INTERNATIONAL_BRANDS>
Biomide PS; Cytomide PGS

$$$$