5280335
  -OEChem-05302104252D

 58 57  0     1  0  0  0  0  0999 V2000
   14.9904   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8564   -0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1244   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6444    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2458    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4534   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
  1 57  1  0  0  0  0
  2 21  1  0  0  0  0
  2 58  1  0  0  0  0
 18  3  1  6  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAABAAgCAACBCAAAAAAAgAAAICIAAAAgCFAIAAQAAUAAFkAAIEAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(E,2S,3R)-2-amino-4-octadecene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>,2<I>S</I>,3<I>R</I>)-2-aminooctadec-4-ene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,2S,3R)-2-azanyloctadec-4-ene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WWUZIQQURGPMPG-KRWOKUGFSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
299.282429423

> <PUBCHEM_MOLECULAR_FORMULA>
C18H37NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
299.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC=CC(C(CO)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.282429423

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  6
18  3  6

$$$$
