NMPC 1024-Erucic acid (5281116)
 OpenBabel01112405343D

 66 65  0  0  0  0  0  0  0  0999 V2000
    0.9304    0.9332    0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    1.4882   -2.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -3.3832    1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804   -2.4259    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -2.9404    3.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -1.0005    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366   -2.8929    3.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -0.9336    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9901   -4.2341    2.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -1.3456   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7058   -8.3753    7.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1821   -8.2597    7.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471   -5.3961    3.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1747   -9.6973    7.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4682   -8.4068    6.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -0.3999   -1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9757   -7.4312    5.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7614  -10.9287    8.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586   -5.1952    5.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6080   -6.0348    5.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    1.0542   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2595  -10.9186    9.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7759  -10.8552    9.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    1.2103   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -4.3924    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -3.4775    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -2.4024    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548   -2.8163   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960   -3.6148    3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -1.9581    3.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -0.5807    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522   -0.3552    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234   -2.5791    4.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7417   -2.1177    2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -1.5701    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    0.0772    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0757   -4.1524    3.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467   -4.4584    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808   -2.3624   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -1.4065   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1375   -8.2433    8.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1130   -7.5444    7.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7868   -9.0120    8.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326   -7.2951    8.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2638   -9.6701    7.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7877   -9.8012    6.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356   -6.3202    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -5.4865    3.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5773   -9.4299    6.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909   -8.2577    6.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -0.4520   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.7621   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0582   -7.4926    5.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5341   -7.7315    4.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1378  -11.8246    7.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6686  -11.0230    8.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800   -4.2571    5.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9114   -5.6999    6.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    1.4728   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    1.6792   -2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9062  -11.8270    9.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8220  -10.0789   10.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2317  -11.7009    9.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0893  -10.8888   10.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1722   -9.9303    9.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    0.9579    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 66  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 16  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 19  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 21  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 20  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 22  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  2  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 24  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5281116

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
284

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-docos-13-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-13-docosenoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-docos-13-enoic acid

>  <PUBCHEM_IUPAC_NAME>
(Z)-docos-13-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-docos-13-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
erucic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-

>  <PUBCHEM_IUPAC_INCHIKEY>
DPUOLQHDNGRHBS-KTKRTIGZSA-N

>  <PUBCHEM_XLOGP3>
8.7

>  <PUBCHEM_EXACT_MASS>
338.318480578

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H42O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
338.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.318480578

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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

$$$$
