Mrv0541 02231220502D          

 23 22  0  0  1  0            999 V2000
   17.5212   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8067   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0923   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3778   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9489   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2344   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5199   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8055   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0910   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3765   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6621   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9476   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -8.5280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0897   -8.9405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0897   -9.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009  -10.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -8.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -8.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -7.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  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 17  1  0  0  0  0
 16 23  1  6  0  0  0
 17 18  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006752

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)18(16-21)20-17-22/h17-19,21,23H,2-16H2,1H3,(H,20,22)/t18-,19+/m0/s1

> <INCHI_KEY>
XSDVOEIEBUGRQX-RBUKOAKNSA-N

> <FORMULA>
C19H39NO3

> <MOLECULAR_WEIGHT>
329.5179

> <EXACT_MASS>
329.292994119

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.49344088572215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.542742140333335

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.634932904558912

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.113115052553052

> <JCHEM_PKA_STRONGEST_BASIC>
-0.40960863392873204

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
95.88269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006752

> <GENERIC_NAME>
Dihydroceramide

> <SYNONYMS>
N-Acylsphinganine; N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]formamide

$$$$