1030
  -OEChem-11140712492D

 13 12  0     1  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  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
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1030

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
20.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
propane-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
propane-1,2-diol

> <PUBCHEM_IUPAC_NAME>
propane-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propane-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propane-1,2-diol

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

> <PUBCHEM_CACTVS_XLOGP>
-0.7

> <PUBCHEM_EXACT_MASS>
76.05243

> <PUBCHEM_MOLECULAR_FORMULA>
C3H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
76.09442

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CO)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
76.05243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3862

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00583

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.1.21
Is a reactant or product of enzyme EC 1.1.1.55
Is a reactant or product of enzyme EC 1.1.1.77
Is a reactant or product of enzyme EC 4.2.1.28

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,2-Propanediol
57-55-6
C00583
Propane-1,2-diol
Propylene glycol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
57-55-6

> <PUBCHEM_XREF_EXT_ID>
C00583

> <PUBCHEM_GENBANK_PROTEIN_ID>
442618
493797
515110
515111
515112
515113
576362
576363
576364
576365
1127255
2981775
2981776
3114346
3114349
3114350
6980836
6980837
6980838
6980839
6980840
6980841
8569627
8569628
10835670
10835671
10835672
10835673
10835674
10835675
13096106
13096107
13096108
13096109
13096110
13096111
13096112
13096113
13399676
13399677
13399678
13399679
13399680
13399681
20663833
22218838
22218839
22218950
22218951
22218952
22218953
30749285
30749286
30749287
30749288
30749289
30749290
34810765
34810766
34810767
34810768
34811312
34811313
34811314
34811315
34811316
34811317
34811318
34811319
34811320
34811321
34811322
34811323
46015262
46015263
49259385
51247543
51247544
52695406
52695407
55670789
55670790
55670791
56553630
56553631
56553632
56553633
58176718
58176719
58176720
58176721
62738430
73536256
73536257
73536266
73536267
78101347
93278511
93278537
93278538
109157538
110590879
110590880
114794687
114794688
116667099
116667100
116667101
116667190
116667191
116667192
116667193
116667862
116667870
116667871

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00583

> <PUBCHEM_CID_ASSOCIATIONS>
1030  1

> <PUBCHEM_BONDANNOTATIONS>
3  1  3

$$$$