NMPC 591-Arachidic acid (10467)
 OpenBabel01112402213D

 62 61  0  0  0  0  0  0  0  0999 V2000
    0.8954   -0.3169   -0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -2.3927   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    4.9634    2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614    4.4354    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    6.3922    2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309    4.3833    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9206    7.3799    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    3.4554    1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4494    7.4552    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    2.0070    1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0658    7.9354    2.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    1.4174    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5942    9.3392    3.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    1.4247    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9911   10.4035    2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    0.5451    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5071   10.5577    1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925   -0.9445    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2302   10.9337    3.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -1.5207   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7414   12.2555    3.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -1.4935   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0000    4.9055    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109    4.3138    3.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    5.0501    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871    3.4463    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    6.6918    3.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431    6.4382    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047    5.3835    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    4.0708   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885    8.3657    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5330    7.1088    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.7993    2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    3.5207    1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7434    8.1082    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8741    6.4791    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370    1.9374    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    1.4020    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1568    7.9023    2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8259    7.2402    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067    1.9729   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    0.4014    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9917    9.5896    4.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5062    9.3564    3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    2.4446    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770    1.1126   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5417   11.3599    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5550   10.1714    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    0.8695    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.6980    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7034   11.3227    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9412    9.6303    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -1.1094    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -1.4954    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3036   11.0069    2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1167   10.1442    3.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -1.0126   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -2.5652   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8565   13.0584    3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3198   12.5177    4.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6876   12.2068    4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -0.4041   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 62  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  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 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 22  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
10467

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
226

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
icosanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
icosanoic acid

>  <PUBCHEM_IUPAC_NAME>
icosanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icosanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
arachidic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)

>  <PUBCHEM_IUPAC_INCHIKEY>
VKOBVWXKNCXXDE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.5

>  <PUBCHEM_EXACT_MASS>
312.302830514

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.302830514

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
