NMPC 1240-Methyl 12-hydroxyoctadecanoate (8840)
 OpenBabel01112406133D

 60 59  0  0  1  0  0  0  0  0999 V2000
    0.7739   -0.1456    0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135    4.9778   -8.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    3.0903   -7.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    1.8893   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.4791   -0.9524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5568    2.0004   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    1.5689   -2.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    2.2383   -3.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -0.4449   -2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974    3.6696   -3.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -1.7688   -2.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    3.7567   -3.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506    2.9163   -5.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -1.6478   -2.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    3.4296   -6.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -0.9788   -3.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716    4.8558   -6.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566   -1.6160   -5.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7678    5.0889   -6.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -3.0894   -5.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5942    4.3060   -7.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025    6.3728   -8.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    2.4592   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    2.4067   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    0.6140   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    3.0499   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    1.4375   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    1.7556   -2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.4892   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    1.6306   -4.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    2.2427   -3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    0.0773   -3.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.7554   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    4.1156   -4.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    4.2780   -2.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -2.4057   -2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -2.2968   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    4.8085   -4.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    3.4420   -3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435    2.8872   -5.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    1.8681   -5.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -2.6530   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -1.0946   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    2.7445   -7.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105    3.3909   -6.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -0.9899   -3.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    0.0789   -3.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    5.0974   -7.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    5.5608   -6.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -1.0759   -5.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -1.4877   -5.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259   -0.3400    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9616    6.1596   -6.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1048    4.8052   -5.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -3.2537   -5.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -3.4612   -6.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -3.6942   -4.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820    6.9566   -8.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9319    6.5878   -7.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0575    6.6394   -9.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 52  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  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  9  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  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 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  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 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 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
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
8840

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
241

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 12-hydroxyoctadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
12-hydroxyoctadecanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 12-hydroxyoctadecanoate

>  <PUBCHEM_IUPAC_NAME>
methyl 12-hydroxyoctadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 12-oxidanyloctadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
12-hydroxystearic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RVWOWEQKPMPWMQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.6

>  <PUBCHEM_EXACT_MASS>
314.28209507

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H38O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
314.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CCCCCCCCCCC(=O)OC)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(CCCCCCCCCCC(=O)OC)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.28209507

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5  25  3

$$$$
