Mrv1572004261620162D          

 46 45  0  0  1  0            999 V2000
    6.9020   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4756    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    2.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -2.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -4.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  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
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 32  1  0  0  0  0
 34 37  1  1  0  0  0
 37 36  2  0  0  0  0
 38 33  1  0  0  0  0
 35 39  1  1  0  0  0
 36 40  1  4  0  0  0
 41 13  1  0  0  0  0
 42 15  1  0  0  0  0
 43 29  1  0  0  0  0
 44 31  1  0  0  0  0
 34 45  1  1  0  0  0
 35 46  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040471

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(O)=N[C@@]([H])(CO)[C@]([H])(O)C([H])=C([H])CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,29,31,34-35,38-39H,3-12,14,16-28,30,32-33H2,1-2H3,(H,37,40)/b15-13+,31-29+/t34-,35+/m0/s1

> <INCHI_KEY>
TZXPILCYVLWMNW-GUYAVWIRSA-N

> <FORMULA>
C36H69NO3

> <MOLECULAR_WEIGHT>
563.952

> <EXACT_MASS>
563.527745086

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.66561390838643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11E)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-11-enimidic acid

> <ALOGPS_LOGP>
9.84

> <JCHEM_LOGP>
12.212174944000001

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.105440797003997

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.162542351245055

> <JCHEM_PKA_STRONGEST_BASIC>
3.0771131936610283

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
176.61600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11E)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-11-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cer(d18:1/18:1(11Z))

$$$$