NMPC 995-Eicosane 4-phenyl (16982)
 OpenBabel01112405123D

 72 72  0  0  1  0  0  0  0  0999 V2000
    1.0526    0.2472   -0.2433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8180   -1.2845   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -1.9493    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -1.5854    2.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -1.6286    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -3.0540    2.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    1.1225    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -3.7490    3.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -2.9841    5.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -2.9230    5.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -4.3189    5.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.6943   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -5.1138    6.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973   -4.4462    7.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    2.4920    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188   -4.3411    7.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103   -5.7071    7.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -0.0618   -2.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    1.9481   -2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998   -6.5979    8.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    3.6835    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113   -5.9904   10.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    0.4414   -3.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    2.4777   -3.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    1.7194   -4.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3925   -5.6965   10.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    0.4143   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -1.5214   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166   -1.8037   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -3.0337    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -1.7580    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -2.2571    3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -0.6058    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -1.0309    3.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -1.1321    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -3.0281    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -3.6410    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -4.7693    3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141   -3.8770    3.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    1.2213    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    0.6246    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -3.4523    5.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -1.9681    5.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -2.3145    5.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -2.3962    4.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060   -4.2223    5.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -4.8838    4.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -6.1323    6.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843   -5.2482    6.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -5.0037    8.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624   -3.4451    7.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    2.5958    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    2.5386    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599   -3.7918    8.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -3.7278    6.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0954   -5.5580    7.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7998   -6.2379    6.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -1.0561   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    2.5492   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221   -7.5579    8.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -6.8321    8.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005    3.4283    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    4.4865    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    4.0960   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859   -6.6902   11.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347   -5.0733   10.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -0.1665   -4.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    3.4816   -3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    2.1240   -5.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9870   -6.6012   10.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5871   -5.3294   11.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7409   -4.9285    9.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  1  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  8  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  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 13  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 16  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 21  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  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 20  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 23  1  0  0  0  0
 18 58  1  0  0  0  0
 19 24  2  0  0  0  0
 19 59  1  0  0  0  0
 20 22  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  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>
16982

>  <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-propylheptadecylbenzene

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosan-4-ylbenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
icosan-4-ylbenzene

>  <PUBCHEM_IUPAC_NAME>
icosan-4-ylbenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icosan-4-ylbenzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-propylheptadecylbenzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H46/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-22-25(21-4-2)26-23-19-17-20-24-26/h17,19-20,23-25H,3-16,18,21-22H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RFNYELHDUBVQMR-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>
CCCCCCCCCCCCCCCCC(CCC)C1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCC(CCC)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  7  3
12  18  8
12  19  8
18  23  8
19  24  8
23  25  8
24  25  8

$$$$
