NMPC 524-9-Eicosene, (E)- (5365037)
 OpenBabel01112402133D

 60 59  0  0  0  0  0  0  0  0999 V2000
    1.3034    0.0655   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -1.1147    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    1.4525    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -1.1543    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    2.6000   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -0.1644    3.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119   -0.9117    7.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   -0.9585    7.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    2.6156   -1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -2.0972    8.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -2.1879    6.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -0.0510    2.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249   -2.1655    9.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -2.3907    5.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    2.5859   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -1.2781    3.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211   -0.9353   10.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584   -1.2098    4.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996    3.7470   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233   -0.6893   10.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -0.0683   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    0.0000   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -1.1930    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -2.0280    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305    1.4924    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    1.6461    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -2.1705    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -1.0197    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    3.5441   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    2.5780   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.4663    4.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.8286    2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135    0.0313    8.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438   -0.8781    6.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -0.9270    8.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -0.0417    7.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    3.5165   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    1.7670   -2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0099   -2.0513    8.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -3.0372    7.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -3.0917    7.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -2.0885    6.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    0.8411    3.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    0.0979    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -3.0525   10.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397   -2.3171    9.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887   -2.5350    5.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -3.3090    4.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    2.6171   -2.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564    1.6393   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -2.2434    3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   -1.0769   11.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092   -0.0396   10.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -0.2374    4.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    4.7068   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    3.7292   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    3.6921    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9568   -1.5676   11.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623    0.1597   11.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8058   -0.4581    9.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  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  9  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 15  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  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 16  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 17  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 18  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 19  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 51  1  0  0  0  0
 17 20  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5365037

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
181

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAIAAQAAAAAAgAAIAAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-icos-9-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-9-eicosene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-icos-9-ene

>  <PUBCHEM_IUPAC_NAME>
(E)-icos-9-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-icos-9-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-eicos-9-ene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3/b19-17+

>  <PUBCHEM_IUPAC_INCHIKEY>
UVLKUUBSZXVVDZ-HTXNQAPBSA-N

>  <PUBCHEM_XLOGP3_AA>
10.1

>  <PUBCHEM_EXACT_MASS>
280.313001276

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40

>  <PUBCHEM_MOLECULAR_WEIGHT>
280.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCC=CCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC/C=C/CCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.313001276

>  <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>
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

$$$$
