NMPC 537-9-octyl-heptadecane (292286)
 OpenBabel01112402183D

 77 76  0  0  0  0  0  0  0  0999 V2000
    1.2031    0.0585   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    0.0767   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624   -1.2834    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    1.3229    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -1.0661   -2.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -1.6942    1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    1.7568    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -2.4301   -2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -1.2290    3.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    1.6264    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -2.3803   -2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -1.0228    3.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    2.8757    1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -2.1410   -3.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -2.1980    3.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    4.0609    2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -3.2534   -4.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -2.4455    5.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    3.8198    4.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -4.6713   -4.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -1.2345    6.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    3.5182    4.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -4.8561   -3.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -0.7215    6.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377    4.6296    3.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    0.1668   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    0.2018   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    0.9985   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   -1.5115    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -2.0165   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    2.1727   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    1.2143    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -0.7334   -3.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501   -1.1967   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -2.7927    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -1.4901    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    2.7859    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.2074    2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774   -3.0395   -3.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -2.9982   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069   -1.9543    4.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -0.3211    3.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    1.4166    3.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    0.7639    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -3.3221   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -1.6209   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -0.1188    3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.8095    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.6428    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    3.1531    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.0349   -3.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -1.1823   -4.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -2.0178    3.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -3.1089    3.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    4.9394    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    4.3285    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -3.0473   -5.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -3.2157   -4.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -3.2582    5.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -2.8182    5.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    4.7090    4.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    3.0020    4.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -5.3828   -4.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -4.9388   -3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -1.5224    7.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -0.4227    5.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082    3.3912    5.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    2.5678    3.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -4.6254   -4.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -5.8918   -3.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -4.2106   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -1.5178    6.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    0.0923    6.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -0.3344    5.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    5.6005    4.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718    4.4565    4.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    4.6767    2.7848 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  4  1  0  0  0  0
  1 26  1  0  0  0  0
  2  5  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  6  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  7  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 10  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 11  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 12  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 14  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 15  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 16  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 17  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 18  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 19  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 20  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 21  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
 20 64  1  0  0  0  0
 21 24  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 25  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  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>
292286

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
182

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADQCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
9-octylheptadecane

>  <PUBCHEM_IUPAC_CAS_NAME>
9-octylheptadecane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
9-octylheptadecane

>  <PUBCHEM_IUPAC_NAME>
9-octylheptadecane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-octylheptadecane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-octylheptadecane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H52/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h25H,4-24H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZLIOPNROBPMBFI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
13.5

>  <PUBCHEM_EXACT_MASS>
352.406901659

>  <PUBCHEM_MOLECULAR_FORMULA>
C25H52

>  <PUBCHEM_MOLECULAR_WEIGHT>
352.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(CCCCCCCC)CCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(CCCCCCCC)CCCCCCCC

>  <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

$$$$
