NMPC 1384-Pentacosane (12406)
 OpenBabel01112406443D

 77 76  0  0  0  0  0  0  0  0999 V2000
    1.4221   -0.2617   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -0.6895    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    1.2048   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    0.1895    2.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    1.5287   -2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    1.5409    2.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097    0.7978   -2.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    1.4646    2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    1.0361   -2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    0.9130    3.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    2.5051   -2.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    1.7937    5.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    3.1717   -4.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    3.2411    4.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944    2.4485   -5.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    3.3603    4.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    2.4085   -5.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718    2.8258    6.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    3.7879   -5.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    3.5338    7.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    4.5307   -6.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905    5.0360    7.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    3.7844   -8.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2693    5.3416    7.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2374    3.5176   -8.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -0.9135   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -0.4854   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -0.8154    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278   -1.6992    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    1.5185   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    1.8155    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -0.3838    3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.3583    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    2.6134   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    1.2925   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    2.0172    3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    2.2351    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    1.0991   -4.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -0.2785   -2.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    2.4639    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    0.8634    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    0.4346   -3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    0.6518   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    0.8020    3.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -0.0977    4.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    2.5692   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614    3.0796   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    1.3323    5.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    1.8024    5.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    4.2119   -4.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    3.2331   -4.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    3.8241    5.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    3.7173    4.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    2.9258   -6.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    1.4205   -5.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3920    4.4097    4.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    2.8261    3.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    1.7637   -6.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    1.9222   -4.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    2.9046    5.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    1.7530    6.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    3.6716   -5.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061    4.4149   -4.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    3.0574    8.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    3.3790    7.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    5.5033   -6.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    4.7543   -6.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546    5.4542    8.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    5.5485    6.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    4.3867   -9.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966    2.8389   -8.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8636    4.8308    7.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4483    6.4165    7.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310    5.0263    6.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041    4.4527   -8.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4480    3.0392   -9.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040    2.8514   -7.5219 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 26  1  0  0  0  0
  1 27  1  0  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  5  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  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  8  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  9  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 11  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  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 14  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 15  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 17  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 18  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 19  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 20  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 21  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 22  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 23  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 24  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 25  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
12406

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
186

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pentacosane

>  <PUBCHEM_IUPAC_CAS_NAME>
pentacosane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
pentacosane

>  <PUBCHEM_IUPAC_NAME>
pentacosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentacosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pentacosane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YKNWIILGEFFOPE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
13.1

>  <PUBCHEM_EXACT_MASS>
352.406901659

>  <PUBCHEM_MOLECULAR_FORMULA>
C25H52

>  <PUBCHEM_MOLECULAR_WEIGHT>
352.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.406901659

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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

$$$$
