300
  -OEChem-01170811442D

  8  7  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    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   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
    3.2646    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
300

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
42.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIACAAAAAOAgEAACAAAAgAIAACQCAAAAAAAAAAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloroacetic acid

> <PUBCHEM_IUPAC_NAME>
2-chloroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloroethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloroacetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H

> <PUBCHEM_CACTVS_XLOGP>
0.2

> <PUBCHEM_EXACT_MASS>
93.982157

> <PUBCHEM_MOLECULAR_FORMULA>
C2H3ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
94.49702

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
93.982157

> <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>
8976

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C06755

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.2.1.3
Is a reactant or product of enzyme EC 3.8.1.2
Is a reactant or product of enzyme EC 3.8.1.3

> <PUBCHEM_SUBSTANCE_SYNONYM>
79-11-8
C06755
Chloroacetic acid
Chloroethanoic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
79-11-8

> <PUBCHEM_XREF_EXT_ID>
C06755

> <PUBCHEM_GENBANK_PROTEIN_ID>
2624886
2624887
2624888
2624889
2914420
2914421
3114240
3114241
3114242
3114243
3212552
4699779
4699780
4929943
4929944
4929945
4929946
6137677
6137678
6137679
6137680
6137681
6137682
6137683
6137684
6435568
6435569
6435582
6435583
6435584
6435585
6980855
6980856
8569435
28949044
28949045
28949046
28949047
28949048
28949049
28949050
28949051
30749851
30749852
30749853
30749854
33357547
33357548
33357549
33357550
33357551
33357552
33357553
33357554
33357556
33357557
33357558
33357559
33357560
33357561
33357562
33357563
33357564
33357565
33357566
33357567
33357568
33357569
33357570
33357571
33357572
33357573
33357574
33357575
33357576
33357577
33357578
33357579
33357581
33357582
33357583
33357584
33357585
33357586
33357587
33357588
33357589
33357590
33357591
33357592
33357593
33357594
33357595
33357596
33357597
33357598
33357599
33357600
33357601
33357602
33357603
33357604
49258353
49258354
49258355
49258356
49258357
49258358
49258359
49258360
71042497
71042498
71042499
71042500
71042501
71042502
71042503
71042504
71042505
71042506
71042507
71042508
83753537
83753538
83753539
83753540
90108517
90108518
109157387
109157388
109157389
109157390
109157391
109157392
109157393
109157394
109157395
109157396
109157397
109157398
109157399
109157400

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C06755

> <PUBCHEM_CID_ASSOCIATIONS>
300  1

$$$$