122121
  -OEChem-05302104202D

 61 60  0     1  0  0  0  0  0999 V2000
    5.1350    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7953   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7963    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 52  1  0  0  0  0
 12  2  1  1  0  0  0
  2 53  1  0  0  0  0
  3 20  1  0  0  0  0
  3 61  1  0  0  0  0
 16  4  1  1  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 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
 21 22  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
226

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAABAAgAAAAAAAAAAAAAAAAAAAIAAAAADEAIAgAAAQAAHEAABAAHQwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4R)-2-aminooctadecane-1,3,4-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4R)-2-aminooctadecane-1,3,4-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>R</I>)-2-aminooctadecane-1,3,4-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4R)-2-aminooctadecane-1,3,4-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4R)-2-azanyloctadecane-1,3,4-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4R)-2-aminooctadecane-1,3,4-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AERBNCYCJBRYDG-KSZLIROESA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
317.29299411

> <PUBCHEM_MOLECULAR_FORMULA>
C18H39NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
317.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC(C(C(CO)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.29299411

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
8  1  6
12  2  5
16  4  5

$$$$
