NMPC 996-Eicosane-7-phenyl (16972)
 OpenBabel01112405133D

 72 72  0  0  1  0  0  0  0  0999 V2000
    1.2701    0.3046   -0.2465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9030   -1.1482   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    0.6732    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.3081    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -2.5250    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    2.0151    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   -2.5044    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -3.8285    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    1.3184   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -5.0210    1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    3.2218    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -4.8429    3.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -4.7810    3.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    3.0547    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748   -6.0432    2.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    1.1283   -2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    2.5261   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -7.3266    3.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    3.0659    3.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -7.3637    5.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954    2.1373   -3.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    3.5543   -2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3101   -7.2699    5.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    3.3616   -3.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245    4.3611    3.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963   -8.3935    4.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    0.3148   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704   -1.2417   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -1.3253   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    0.4886    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -0.0272    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -3.2336   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.2116    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993   -3.4668    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668   -1.8032    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072    1.8619    2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    2.2580    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.2860    2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572   -1.6895    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -3.7248    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -4.0315   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -5.9272    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -5.2062    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    4.0775    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    3.5080    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -5.6624    3.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -3.9408    3.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -4.6091    4.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -3.9132    2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    3.8812    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    2.1439    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604   -5.9167    2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -6.1514    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    0.1984   -2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    2.7096   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774   -8.1852    3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -7.4687    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    2.9541    2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    2.2144    3.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -8.2948    5.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977   -6.5529    5.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    1.9698   -3.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    4.5154   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746   -7.3066    6.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014   -6.3030    4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    4.1666   -3.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    5.2365    3.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169    4.4453    4.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    4.3939    4.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110   -9.3698    4.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1513   -8.3336    4.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -8.3362    3.5694 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  9  1  0  0  0  0
  1 27  1  1  0  0  0
  2  4  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  6  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  7  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 11  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 10  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 14  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 15  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 19  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 18  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 21  1  0  0  0  0
 16 54  1  0  0  0  0
 17 22  2  0  0  0  0
 17 55  1  0  0  0  0
 18 20  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 25  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 23  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 24  2  0  0  0  0
 21 62  1  0  0  0  0
 22 24  1  0  0  0  0
 22 63  1  0  0  0  0
 23 26  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 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>
16972

>  <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-hexyltetradecylbenzene

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosan-7-ylbenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
icosan-7-ylbenzene

>  <PUBCHEM_IUPAC_NAME>
icosan-7-ylbenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icosan-7-ylbenzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hexyltetradecylbenzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H46/c1-3-5-7-9-10-11-12-13-14-15-18-22-25(21-17-8-6-4-2)26-23-19-16-20-24-26/h16,19-20,23-25H,3-15,17-18,21-22H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DGROBZZOOZUCTC-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>
CCCCCCCCCCCCCC(CCCCCC)C1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(CCCCCC)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  3  3
16  21  8
17  22  8
21  24  8
22  24  8
9  16  8
9  17  8

$$$$
