802
  -OEChem-02210611242D

 22 23  0     0  0  0  0  0  0999 V2000
    4.8709   -2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  2  0  0  0  0
  4 17  1  0  0  0  0
  5  9  2  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
802

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwcsAAAAAAAAAAAAAAAAAAYAEAADAAAAAAAAABWAAAHgAA8AAIEADBCAwAyDwEngCSyfL3NAOogIIATCACMSA4odkIIAiYZJGVwPJkCGCEyMgB0OPZvAcAAICeAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-indol-3-yl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-indol-3-yl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(1H-indol-3-yl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-indol-3-yl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-indol-3-yl)acetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/f/h12H

> <PUBCHEM_CACTVS_XLOGP>
1.454

> <PUBCHEM_OPENEYE_MF>
C10H9NO2

> <PUBCHEM_OPENEYE_MW>
175.184

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
53.09

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
149893

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000087514

> <PUBCHEM_SUBSTANCE_SYNONYM>
1H-Indole-3-acetic acid
1H-Indole-3-acetic acid (9CI)
2338-19-4
3-(Carboxymethyl)indole
3-Iaa
3-Indoleacetic acid
54692-39-6
6305-45-9
87-51-4
AI3-24131
Acetic acid, indolyl-
CCRIS 1014
EINECS 201-748-2
EPA Pesticide Chemical Code 128915
Heteroauxin
Heteroauxinhexteroauxiniaa
Hexteroauxin
IAA
INDOLEACETIC ACID
Indol-3-ylacetic acid
Indole-3-acetic acid (8CI)
Indoleacetic acid (VAN)
Kyselina 3-indolyloctova [Czech]
NSC 3787
Rhizopin
Rhizopon A
beta-Indoleacetic acid
beta-Indolylacetic acid
omega-Skatole carboxylic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
2338-19-4
54692-39-6
6305-45-9
87-51-4

> <PUBCHEM_XREF_EXT_ID>
000087514

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000087514

> <PUBCHEM_CID_ASSOCIATIONS>
802  1

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  5  8
4  8  8
5  9  8
6  10  8
6  12  8
8  10  8
8  9  8
9  12  8

$$$$