Mrv1572004261612012D          

 50 49  0  0  1  0            999 V2000
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  -10.6145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1855   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4711   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907   -9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907   -8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3276   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762   -7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7553   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1026   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
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  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
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 48 16  1  0  0  0  0
 49 17  1  0  0  0  0
 35 50  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM038148

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34,38H2,1-2H3,(H,41,42)/b17-16+/t35-/m1/s1

> <INCHI_KEY>
QZGYPUQNTDWNBR-QBGOKSRLSA-N

> <FORMULA>
C37H72NO8P

> <MOLECULAR_WEIGHT>
689.956

> <EXACT_MASS>
689.49955528

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
83.92231115284844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(9E)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.01

> <JCHEM_LOGP>
10.088993702470088

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
192.12050000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(9E)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(14:0/18:1(9Z))

$$$$