NMPC 492-7-Octadecanoic acid, methyl ester (5364440)
 OpenBabel01112401523D

 57 56  0  0  0  0  0  0  0  0999 V2000
    1.1099    0.2671   -0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -1.6074   -1.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598    2.0412    7.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179    2.6292    5.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6139    2.8100    8.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    2.5956    5.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0775    4.2704    8.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    1.1761    5.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5999    4.4443    8.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591    0.2621    4.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2926    3.7961    9.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    0.8852    1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.5188    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    0.8971    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    0.8367    3.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -1.3511    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    0.2025    2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8197    4.3626   10.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.7195   -1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -0.7448   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    0.1495   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1536    2.0103    7.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7464    0.9955    7.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8592    3.6626    5.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9608    2.0887    4.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9769    2.2831    9.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    2.7863    8.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420    3.1650    6.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799    3.1300    4.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6339    4.7658    9.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6759    4.8086    7.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    0.7041    6.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    1.2549    5.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8285    5.5168    8.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0351    4.0384    7.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0384    0.1179    4.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042   -0.7297    4.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3729    3.9581    9.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1448    2.7106    9.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544    1.3886    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    1.4883    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.0783    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -0.4248    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    1.9422    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912    0.4227    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549    1.8590    3.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -1.5385    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -2.3350    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -0.8274    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9727    5.4457   11.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3782    3.9097   11.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585    4.1588   11.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.3015   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -1.2985   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    0.7516    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -0.8851   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    0.5368   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  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 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 18  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  2  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5364440

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-octadec-7-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-7-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-octadec-7-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (E)-octadec-7-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-octadec-7-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-octadec-7-enoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h12-13H,3-11,14-18H2,1-2H3/b13-12+

>  <PUBCHEM_IUPAC_INCHIKEY>
XMONTNNUOWTMGE-OUKQBFOZSA-N

>  <PUBCHEM_XLOGP3_AA>
7.6

>  <PUBCHEM_EXACT_MASS>
296.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.5

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC/C=C/CCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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

$$$$
