NMPC 1576-Tritetracontane (522398)
 OpenBabel01112407153D

131130  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
522398

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
399

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
40

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tritetracontane

>  <PUBCHEM_IUPAC_CAS_NAME>
tritetracontane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
tritetracontane

>  <PUBCHEM_IUPAC_NAME>
tritetracontane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tritetracontane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tritetracontane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H88/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PKBVGJFKBPLWOD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
22.9

>  <PUBCHEM_EXACT_MASS>
604.68860281

>  <PUBCHEM_MOLECULAR_FORMULA>
C43H88

>  <PUBCHEM_MOLECULAR_WEIGHT>
605.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
604.68860281

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
43

>  <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

$$$$
