NMPC 1097-Heptacosane,1-chloro- (545593)
 OpenBabel01112405433D

 83 82  0  0  0  0  0  0  0  0999 V2000
    0.8431   -0.7903    0.0583 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3247    9.0715    2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8009    7.9462    2.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8426   10.4359    2.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722    7.9193    2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3481   10.7063    4.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190    7.6842    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8787   10.7171    4.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    6.3435    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4474   11.8186    3.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156    5.1751    1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9735   13.2017    3.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868    5.1142    1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4288   13.5059    5.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    4.8929    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9587   13.5161    5.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    3.5697   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5931   14.5883    4.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    2.3624    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1153   15.9991    4.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    2.2491    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4883   16.3920    6.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    2.0440   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9990   16.4428    6.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.7605   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7295   17.4310    5.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -0.5243   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2381   18.8607    5.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4167    9.0229    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134    8.9355    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1703    8.0438    4.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178    6.9905    2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661   11.2148    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7510   10.5077    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573    8.8493    3.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    7.1532    3.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9288   11.6496    4.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9697    9.9633    4.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0097    8.4880    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274    7.7450    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122   10.8324    5.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2946    9.7510    3.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2843    6.3073    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8468    6.2394   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5393   11.7534    3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1653   11.6643    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126    5.2476    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    4.2405    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3348   13.9581    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8840   13.2862    3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    6.0277    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    4.3250    2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0047   14.4609    5.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218   12.7802    5.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    5.7155   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    4.9406    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2420   13.6629    6.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3784   12.5398    4.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253    3.5601   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313    3.4875   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6820   14.5174    4.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3675   14.3981    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002    2.4096    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    1.4527    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5298   16.7140    3.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0299   16.0840    4.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    3.1394    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    1.4272    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0334   17.3612    6.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0375   15.6968    6.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    2.8982   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    2.0378   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1829   16.7093    7.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4349   15.4455    6.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    0.8206   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    0.7034   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8008   17.3926    5.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6298   17.1364    4.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088   -0.5091    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -1.3842   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3200   19.1664    6.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8175   19.5438    4.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1844   18.9610    5.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  9  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 12  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 13  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 14  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 15  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 16  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 17  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 18  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 19  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 20  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 21  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 22  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 23  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 24  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 25  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 26  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 27  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 28  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  0  0  0  0
 27 80  1  0  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
545593

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
251

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAIAAAAACAOAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAIBAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-chloroheptacosane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-chloroheptacosane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-chloroheptacosane

>  <PUBCHEM_IUPAC_NAME>
1-chloroheptacosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-chloranylheptacosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-chloroheptacosane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H55Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h2-27H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SHDKPHGPBNHILS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
15

>  <PUBCHEM_EXACT_MASS>
414.3992294

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H55Cl

>  <PUBCHEM_MOLECULAR_WEIGHT>
415.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCl

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.3992294

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <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

$$$$
