3322
  DSViewer          3D                             0

 42 41  0  0  0  0  0  0  0  0999 V2000
   -2.3449   -7.3476    0.2111 O   0  0  0  0  0  0  0  0  0  1
   12.6332    5.6167    0.0011 C   0  0  0  0  0  0  0  0  0  2
   11.0441    4.5490   -0.0015 C   0  0  0  0  0  0  0  0  0  3
   12.6823    7.4584   -0.0013 C   0  0  0  0  0  0  0  0  0  4
   10.8810    2.5753    0.0047 C   0  0  0  0  0  0  0  0  0  5
   14.2006    8.3212    0.0006 C   0  0  0  0  0  0  0  0  0  6
    9.2000    1.4425    0.0018 C   0  0  0  0  0  0  0  0  0  7
   14.1914    9.9720   -0.0006 C   0  0  0  0  0  0  0  0  0  8
    8.7778   -0.5589    0.0013 C   0  0  0  0  0  0  0  0  0  9
    7.4553   -1.3104   -0.0209 C   0  0  0  0  0  0  0  0  0 10
    6.7520   -3.2755   -0.0912 C   0  0  0  0  0  0  0  0  0 11
    4.9234   -4.3710   -0.1047 C   0  0  0  0  0  0  0  0  0 12
    3.7961   -5.0597   -0.1122 C   0  0  0  0  0  0  0  0  0 13
   -0.7670   -7.9707   -0.0610 C   0  0  3  0  0  0  0  0  0 14
    2.0207   -6.1615   -0.1043 C   0  0  0  0  0  0  0  0  0 15
    0.9138   -6.8699   -0.0955 C   0  0  0  0  0  0  0  0  0 16
   -1.1074   -9.5912   -0.2773 C   0  0  0  0  0  0  0  0  0 17
   -0.1678  -10.5136   -0.0474 C   0  0  0  0  0  0  0  0  0 18
   13.1822    5.3146    0.8930 H   0  0  0  0  0  0  0  0  0 19
   13.1866    5.3123   -0.8873 H   0  0  0  0  0  0  0  0  0 20
   10.4981    4.8706    0.8854 H   0  0  0  0  0  0  0  0  0 21
   10.5051    4.8644   -0.8948 H   0  0  0  0  0  0  0  0  0 22
   12.1446    7.7808   -0.8929 H   0  0  0  0  0  0  0  0  0 23
   12.1412    7.7832    0.8874 H   0  0  0  0  0  0  0  0  0 24
   11.4273    2.2541   -0.8822 H   0  0  0  0  0  0  0  0  0 25
   11.4202    2.2602    0.8981 H   0  0  0  0  0  0  0  0  0 26
   14.7438    8.0069    0.8918 H   0  0  0  0  0  0  0  0  0 27
   14.7466    8.0057   -0.8885 H   0  0  0  0  0  0  0  0  0 28
    8.6767    1.7940    0.8910 H   0  0  0  0  0  0  0  0  0 29
    8.6798    1.7939   -0.8892 H   0  0  0  0  0  0  0  0  0 30
   15.2168   10.3415    0.0008 H   0  0  0  0  0  0  0  0  0 31
   13.6743   10.3336    0.8882 H   0  0  0  0  0  0  0  0  0 32
   13.6771   10.3324   -0.8915 H   0  0  0  0  0  0  0  0  0 33
    9.6578   -1.2019    0.0202 H   0  0  0  0  0  0  0  0  0 34
    6.6207   -0.6099    0.0091 H   0  0  0  0  0  0  0  0  0 35
    7.2222   -3.6365   -1.0059 H   0  0  0  0  0  0  0  0  0 36
    7.2540   -3.7115    0.7725 H   0  0  0  0  0  0  0  0  0 37
    0.5174   -8.1967    0.7816 H   0  0  0  0  0  0  0  0  0 38
   -2.0999   -9.8980   -0.6074 H   0  0  0  0  0  0  0  0  0 39
   -3.2016   -8.0495   -0.0843 H   0  0  0  0  0  0  0  0  0 40
    0.8254  -10.2093    0.2826 H   0  0  0  0  0  0  0  0  0 41
   -0.3948  -11.5701   -0.1901 H   0  0  0  0  0  0  0  0  0 42
  1 14  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  5  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  6  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  7  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  8  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7  9  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  3  0  0  0
 13 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 14 38  1  0  0  0
 15 16  3  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3322

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgDAECBCAAgAAAAgAAAICAAAAAgAFAIAAQAAAAAAgAAIEAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
heptadeca-1,9-dien-4,6-diyn-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-heptadeca-1,9-dien-4,6-diynol

> <PUBCHEM_IUPAC_NAME>
heptadeca-1,9-dien-4,6-diyn-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptadeca-1,9-dien-4,6-diyn-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptadeca-1,9-dien-4,6-diyn-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UGJAEDFOKNAMQD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
244.183

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
244.372

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC=CCC#CC#CC(C=C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC=CCC#CC#CC(C=C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.183

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  38  3
9  10  1

$$$$