NMPC 1351-Octadecanol (8221)
 OpenBabel01112406423D

 57 56  0  0  0  0  0  0  0  0999 V2000
    0.6786   -0.0434    0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842   -5.2122   -4.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -4.9588   -6.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332   -4.1525   -3.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5384   -2.7477   -4.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2542   -6.3286   -5.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -2.6407   -4.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230   -7.4636   -6.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -2.9583   -2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   -7.2415   -8.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -2.0197   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4571   -0.5568   -1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9443   -0.3208   -2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8937   -6.2012   -4.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3459   -6.2465   -5.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9722   -6.5867   -4.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -3.3141   -4.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206   -1.6367   -4.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278   -8.4089   -6.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -7.5895   -6.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -3.9921   -2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -2.9277   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274   -8.0351   -8.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   -6.3163   -8.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329   -2.0822   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -2.3723   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9070   -0.1901   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    0.0560   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5977   -0.3168    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 57  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
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  3  5  1  0  0  0  0
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  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
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  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
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 11 38  1  0  0  0  0
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 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
8221

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
octadecan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-octadecanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
octadecan-1-ol

>  <PUBCHEM_IUPAC_NAME>
octadecan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octadecan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadecan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GLDOVTGHNKAZLK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.4

>  <PUBCHEM_EXACT_MASS>
270.292265831

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H38O

>  <PUBCHEM_MOLECULAR_WEIGHT>
270.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.292265831

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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

$$$$
