Mrv0541 02241201532D          

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   18.3093   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5994   -4.4805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8804   -4.0760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1706   -4.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4515   -4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7417   -4.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0226   -4.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3128   -4.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5938   -4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8840   -4.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1649   -4.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7361   -4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0263   -4.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3071   -4.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974   -4.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783   -4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM040455

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H61NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h28-29,32-33H,3-27H2,1-2H3,(H,31,34)/t28-,29+/m0/s1

> <INCHI_KEY>
UHWYQXNZIBLESO-URLMMPGGSA-N

> <FORMULA>
C30H61NO3

> <MOLECULAR_WEIGHT>
483.8102

> <EXACT_MASS>
483.465144823

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
65.14131538935914

> <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]dodecanamide

> <ALOGPS_LOGP>
8.69

> <JCHEM_LOGP>
9.293094680333335

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.492196702047824

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.831978572939391

> <JCHEM_PKA_STRONGEST_BASIC>
0.03368290724680767

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
146.40910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.81e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cer(d18:0/12:0)

$$$$