NMPC 1522-Tetracontane (20149)
 OpenBabel01112407093D

122121  0  0  0  0  0  0  0  0999 V2000
    1.5403    0.2243    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    1.0971   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -1.2796    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    0.6471   -2.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -2.0689    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -0.5852   -2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874   -1.6823    2.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -0.4654   -2.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -1.8341    2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    0.4867   -3.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -3.2681    1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4640   -1.4340   -5.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -3.9570    4.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931   -1.4555   -5.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -4.0096    4.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -0.5218   -6.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -5.4180    3.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0411   -6.4413    4.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768   -2.3019   -8.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288   -6.0894    6.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6614   -8.2144    8.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
20149

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
361

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
37

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tetracontane

>  <PUBCHEM_IUPAC_CAS_NAME>
tetracontane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
tetracontane

>  <PUBCHEM_IUPAC_NAME>
tetracontane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tetracontane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetracontane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KUPLEGDPSCCPJI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
21.3

>  <PUBCHEM_EXACT_MASS>
562.64165262

>  <PUBCHEM_MOLECULAR_FORMULA>
C40H82

>  <PUBCHEM_MOLECULAR_WEIGHT>
563.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.64165262

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
40

>  <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

$$$$
