NMPC 1346-Octadecanoic acid (Stearic acid) (5281)
 OpenBabel01112406393D

 56 55  0  0  0  0  0  0  0  0999 V2000
    0.9841   -0.0464   -0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -2.2429   -1.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    3.7327    2.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    3.6667    2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    3.6967    3.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    2.3795    3.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744    4.8910    4.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.1245    2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8472    6.2312    4.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838    1.0913    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3734    6.3372    4.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    1.1305    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0477    6.2422    5.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -0.0954    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6599    7.3804    6.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -1.4082    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9987    8.7749    5.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -1.4112   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4873    8.9541    5.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -1.3084   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    4.6354    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088    2.9072    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    4.5296    2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    3.7637    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9312    3.6527    3.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5511    2.7694    4.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217    2.3062    4.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210    2.4271    3.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7274    4.7649    5.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823    4.9035    4.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    1.0501    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    0.2373    2.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342    7.0449    4.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299    6.3868    3.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    1.9342    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813    0.1995    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6434    7.2741    3.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7788    5.5532    3.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    2.0330    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.2292   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1337    6.2196    5.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8059    5.2860    5.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -0.1843    2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    0.0566    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1658    7.2252    7.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5864    7.3356    6.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -1.6275    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -2.2223    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6675    9.5207    6.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4417    8.9835    4.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -0.6205   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -2.3520   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0596    8.7621    6.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6955    9.9755    5.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8493    8.2781    4.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -0.1531   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 56  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5281

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
202

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
stearic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
octadecanoic acid

>  <PUBCHEM_IUPAC_NAME>
octadecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octadecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

>  <PUBCHEM_IUPAC_INCHIKEY>
QIQXTHQIDYTFRH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
7.4

>  <PUBCHEM_EXACT_MASS>
284.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
4

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
