m1195
  Mrv1572012151520092D          

 52 52  0  0  1  0            999 V2000
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   18.2288   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5536   -4.5894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8784   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9038   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2032   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0267   -5.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5790   -4.1996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9292   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6043   -3.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.3005   -3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0978   -3.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1079   -4.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7747   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0605   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3464   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6322   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2039   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4898   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3474   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6333   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -6.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5981   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8839   -6.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1698   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5991   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1708   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
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 15 17  2  0  0  0  0
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 19 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
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 29 30  1  0  0  0  0
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 35 36  1  0  0  0  0
 37  7  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
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 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
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003997

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC1CC1CCCCCC)(COP(O)(=O)OC[C@]([H])(N)C(O)=O)OC(=O)CC(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H70NO11P/c1-3-5-7-9-10-11-12-15-19-23-32(39)26-36(41)49-33(28-47-50(44,45)48-29-34(38)37(42)43)27-46-35(40)24-20-16-13-14-18-22-31-25-30(31)21-17-8-6-4-2/h30-34,39H,3-29,38H2,1-2H3,(H,42,43)(H,44,45)/t30?,31?,32?,33-,34+/m1/s1

> <INCHI_KEY>
LNJASBXHYBKTLM-GQGXALGXSA-N

> <FORMULA>
C37H70NO11P

> <MOLECULAR_WEIGHT>
735.937

> <EXACT_MASS>
735.468649076

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
85.08791661996372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-[(3-hydroxytetradecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
7.039301993741992

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1783960153966304

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339989465097

> <JCHEM_PKA_STRONGEST_BASIC>
9.376603434387796

> <JCHEM_POLAR_SURFACE_AREA>
191.91

> <JCHEM_REFRACTIVITY>
191.84130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-[(3-hydroxytetradecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
