34
  -OEChem-01170811262D

  9  8  0     0  0  0  0  0  0999 V2000
    2.0000   -0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
34

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
10

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIACAAAAAOggEIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloroethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloroethanol

> <PUBCHEM_IUPAC_NAME>
2-chloroethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloroethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloroethanol

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H5ClO/c3-1-2-4/h4H,1-2H2

> <PUBCHEM_CACTVS_XLOGP>
0.3

> <PUBCHEM_EXACT_MASS>
80.002892

> <PUBCHEM_MOLECULAR_FORMULA>
C2H5ClO

> <PUBCHEM_MOLECULAR_WEIGHT>
80.5135

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCl)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
80.002892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
8974

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C06753

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.99.8
Is a reactant or product of enzyme EC 3.8.1.5

> <PUBCHEM_SUBSTANCE_SYNONYM>
107-07-3
2-Chloroethanol
C06753
Ethylene chlorohydrin
Glycol chlorohydrin

> <PUBCHEM_GENERIC_REGISTRY_NAME>
107-07-3

> <PUBCHEM_XREF_EXT_ID>
C06753

> <PUBCHEM_GENBANK_PROTEIN_ID>
231278
442870
442871
442872
443376
494771
576396
576397
640155
1942271
1942272
1942860
1942861
1942862
1942863
3891423
3891424
3891425
5821806
6137395
6137666
7245711
7245712
10835867
10835868
13096267
13096268
13096269
13096270
14719762
14719763
14719764
14719765
15826668
15826669
15826670
15826671
15826672
15826673
15826674
15826675
34810153
34810174
34810175
34810437
34810619
34810620
34810621
34810622
58177134
58177135
58177136
58177137
110590878
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+C06753

> <PUBCHEM_CID_ASSOCIATIONS>
34  1

$$$$