Mrv0541 02231217272D          

 32 31  0  0  1  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1862    8.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    7.4467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3296    6.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   26.8855    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0605    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.6164    9.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    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  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04136

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/t18-,19-,20+/m0/s1

> <INCHI_KEY>
InChIKey=RPZLJDFLPRHXGM-SLFFLAALSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
53.63096346276548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
485.275368523

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H44NO9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2S)-2-hydroxy-3-{[(1R)-1-hydroxypentadecyl]oxy}propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
1.9557366929374649

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
485.5491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2134305091715762

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.508008253392985

> <JCHEM_PKA_STRONGEST_BASIC>
9.376236010700183

> <JCHEM_POLAR_SURFACE_AREA>
168.76999999999998

> <JCHEM_REFRACTIVITY>
120.02709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy(2S)-2-hydroxy-3-{[(1R)-1-hydroxypentadecyl]oxy}propoxyphosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04136

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lysophosphotidylserine

$$$$