13566
  -OEChem-01170811272D

 11 10  0     0  0  0  0  0  0999 V2000
    6.0010   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  3  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
13566

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
47.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAIAAAAAAgBAGAAAAAgAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
but-3-yn-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
but-3-yn-1-ol

> <PUBCHEM_IUPAC_NAME>
but-3-yn-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
but-3-yn-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
but-3-yn-1-ol

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H6O/c1-2-3-4-5/h1,5H,3-4H2

> <PUBCHEM_CACTVS_XLOGP>
-0.1

> <PUBCHEM_EXACT_MASS>
70.041865

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6O

> <PUBCHEM_MOLECULAR_WEIGHT>
70.08984

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
70.041865

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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_SUBSTANCE_ID>
8402

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C06146

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.99.8

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-Butyn-1-ol
927-74-2
C06146

> <PUBCHEM_GENERIC_REGISTRY_NAME>
927-74-2

> <PUBCHEM_XREF_EXT_ID>
C06146

> <PUBCHEM_GENBANK_PROTEIN_ID>
231278
1942860
1942861
1942862
1942863
13096267
13096268
13096269
13096270
14719762
14719763
14719764
14719765
15826668
15826669
15826670
15826671
15826672
15826673
15826674
15826675
34810619
34810620
34810621
34810622
58177134
58177135
58177136
58177137
112489894
112489895
112489896
112489897
112489900
112489901
112489902
112489903
112489906
112489907
112489908
112489909
114793655
114793656
114793657
114793658
114793659
114793660

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C06146

> <PUBCHEM_CID_ASSOCIATIONS>
13566  1

$$$$