Mrv2304 10032318552D          

 54 53  0  0  1  0            999 V2000
    3.9928   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5677   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072   -8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4572   -8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -9.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677  -10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677  -10.9677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8533  -11.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822  -11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967  -10.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822  -12.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282   -5.1927    0.0000 C   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  2  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  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
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 22 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18573

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H78NO10P/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/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1

> <INCHI_KEY>
WTBFLCSPLLEDEM-JIDRGYQWSA-N

> <FORMULA>
C42H78NO10P

> <MOLECULAR_WEIGHT>
788.057

> <EXACT_MASS>
787.536334714

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.983356934220096

> <JCHEM_AVERAGE_POLARIZABILITY>
94.15089103260351

> <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[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <JCHEM_LOGP>
10.899372742009707

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8866459897691175

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8072737555525145

> <JCHEM_PKA_STRONGEST_BASIC>
9.376614735892456

> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998

> <JCHEM_REFRACTIVITY>
217.47100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
DOPS

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18573

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
1,​2-​Dioleoyl-​sn-​glycero-​3-​phospho-​L-​serine

> <SYNONYMS>
1,2-dioleoyl-sn-glycero-3-phospho-l-serine; 4,6,10-trioxa-5-phosphaoctacos-19-enoic acid, 2-amino-5-hydroxy-11-oxo-8-(((9z)-1-oxo-9-octadecen-1-yl)oxy)-, 5-oxide, (2s,8r,19z)-; Dioleoyl phosphatidylserine; L-serine, 2,3-bis((1-oxo-9-octadecenyl)oxy)propyl hydrogen phosphate (ester), (r-(z,z))-

$$$$