Mrv0541 02241222352D          

 26 25  0  0  1  0            999 V2000
   -5.7158    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.2171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.2171    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  3  4  1  0  0  0  0
  4 21  1  1  0  0  0
  4  5  1  0  0  0  0
  5 20  1  6  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 16  2  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
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 22 25  1  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00762

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17+,18-/m0/s1

> <INCHI_KEY>
AYGOSKULTISFCW-KSZLIROESA-N

> <FORMULA>
C18H40NO6P

> <MOLECULAR_WEIGHT>
397.4871

> <EXACT_MASS>
397.259324529

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.651647235812085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.5619659304474784

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.540655024704243

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5142211495907771

> <JCHEM_PKA_STRONGEST_BASIC>
9.371028873380947

> <JCHEM_POLAR_SURFACE_AREA>
133.24

> <JCHEM_REFRACTIVITY>
103.16379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytosphingosine 1-phosphate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00762

> <GENERIC_NAME>
Phytosphingosine 1-phosphate

$$$$