Mrv1718009251811022D          

 40 39  0  0  0  0            999 V2000
    1.0718    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.8251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3585    0.4127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7874   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  1  5  1  0  0  0  0
  7  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8 11  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14706

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1

> <INCHI_KEY>
KZTJQXAANJHSCE-OIDHKYIRSA-N

> <FORMULA>
C36H73NO3

> <MOLECULAR_WEIGHT>
567.9697

> <EXACT_MASS>
567.559045207

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
77.96554192938248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide

> <ALOGPS_LOGP>
9.71

> <JCHEM_LOGP>
11.960506670333334

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.492196702047544

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.831978572938922

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0432563251212463

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
174.01510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C18DH cer

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14706

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ceramide NG

> <SYNONYMS>
1-stearoyl-C18-sphingosine; Ceramide 2; Ceramide 2 pure; Ceramide II; Ceramide NS; N-(octadecanoyl)-dihydroceramide; N-(octadecanoyl)-sphinganine; N-(octodecanoyl)-sphinganine; N-(stearoyl)-dihydroceramide; N-octodecanoyldihydroceramide; N-octodecanoyldihydrosphingosine; N-octodecanoylsphinganine; N-stearoyldihydroceramide; N-stearoyldihydrosphingosine; N-stearoylsphinganine; palmitoyl-c16-dihydrosphingosine

> <PRODUCTS>
5% Oat Facial Cleanser

$$$$