Mrv1909 09302014502D          

 54 53  0  0  0  0            999 V2000
    6.8000    1.8369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    1.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0012    1.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783    0.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2024    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6492    0.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794   -0.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9314   -0.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337    2.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    1.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388    1.5296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9454    1.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986    0.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    2.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0768    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5058    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2203    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -1.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862   -1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664   -2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0634   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6469   -2.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437   -2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    2.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -0.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9347    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6492    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0271   -2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8241   -2.6231    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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  4  8  1  1  0  0  0
  9  1  2  0  0  0  0
 10  1  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
 12 15  1  6  0  0  0
 16  1  1  0  0  0  0
 14 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 15 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 17 49  2  0  0  0  0
 33 50  2  0  0  0  0
 32 51  1  0  0  0  0
 51 52  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00144

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1

> <INCHI_KEY>
TZCPCKNHXULUIY-RGULYWFUSA-N

> <FORMULA>
C42H82NO10P

> <MOLECULAR_WEIGHT>
792.089

> <EXACT_MASS>
791.567634842

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9676581386689886

> <JCHEM_AVERAGE_POLARIZABILITY>
96.62824396452243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2,3-bis(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
11.27178142556594

> <ALOGPS_LOGS>
-7.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655449

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787534

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850061

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
215.23780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
distearoyl phosphatidylserine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00144

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00048

> <DRUG_GROUPS>
investigational; nutraceutical

> <GENERIC_NAME>
Phosphatidyl serine

> <SYNONYMS>
Phosphatidyl serine; Phosphatidylserine; PS

> <PRODUCTS>
EnBrace HR; EnLyte; Enl; Oil; PramLyte

> <INTERNATIONAL_BRANDS>
LifeExtension PS Caps

$$$$