NMPC 994-Eicosane 3-phenyl (16981)
 OpenBabel01112405123D

 72 72  0  0  1  0  0  0  0  0999 V2000
    1.0644   -0.4328    0.1831 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8316    1.0948   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    1.7606   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    1.4285   -2.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    1.4379   -2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    2.8507   -2.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    3.4391   -4.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    2.5762   -5.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    2.5264   -5.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    3.9187   -5.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    4.6095   -6.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416    3.8384   -7.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -1.3037   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2628    3.7513   -8.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -0.9037    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266    5.1308   -8.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    5.9485   -9.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -2.7590   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8616    5.3115  -10.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -2.1234    2.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -0.2095    2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3682    5.1007  -10.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -2.6721    3.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -0.7385    3.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -1.9842    3.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1483    6.4048  -10.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -0.5808    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    1.3433    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    1.6122    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    2.8445   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    1.5594   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    2.1370   -3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    0.4787   -3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    0.7788   -3.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    0.9955   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472    2.8301   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495    3.5062   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    4.4585   -4.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    3.5662   -4.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    2.9616   -6.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    1.5574   -5.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235    1.8542   -5.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    2.0780   -4.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    3.8359   -5.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421    4.5522   -4.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    5.6333   -6.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    4.7322   -6.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    4.3149   -8.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    2.8250   -7.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -1.2596   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -0.9188   -1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5106    3.1603   -8.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    3.1901   -7.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0127    5.0065   -8.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180    5.7015   -7.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891    6.9577   -9.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    6.0941   -9.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -3.3737   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -3.1768   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -2.8449   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927    5.9489  -11.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3518    4.3509  -10.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -2.6828    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    0.7559    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5531    4.6288  -11.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7484    4.4020  -10.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -3.6486    3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -0.1844    4.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -2.4100    4.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7895    7.1094  -11.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2131    6.2209  -10.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0563    6.8773   -9.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  1 27  1  6  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 14  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 18  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 16  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 19  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 22  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 23  1  0  0  0  0
 20 63  1  0  0  0  0
 21 24  2  0  0  0  0
 21 64  1  0  0  0  0
 22 26  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 25  2  0  0  0  0
 23 67  1  0  0  0  0
 24 25  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
16981

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
263

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADQCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyloctadecylbenzene

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosan-3-ylbenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
icosan-3-ylbenzene

>  <PUBCHEM_IUPAC_NAME>
icosan-3-ylbenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icosan-3-ylbenzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyloctadecylbenzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H46/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(4-2)26-23-20-18-21-24-26/h18,20-21,23-25H,3-17,19,22H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KPJGRQMPFRXLSD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
12.3

>  <PUBCHEM_EXACT_MASS>
358.359951467

>  <PUBCHEM_MOLECULAR_FORMULA>
C26H46

>  <PUBCHEM_MOLECULAR_WEIGHT>
358.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(CC)C1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(CC)C1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.359951467

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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>
1  27  3
15  20  8
15  21  8
20  23  8
21  24  8
23  25  8
24  25  8

$$$$
