18986
  -OEChem-01271016352D

 26 27  0     0  0  0  0  0  0999 V2000
    2.8660    0.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    0.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8229    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
    7.6995    1.1386    0.0000 C   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
    7.6139   -0.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    1.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168    2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
18986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngY+zvLJlgCoAzT3TACCiCAxIiAI2aE+bJgMJvLEtZuEcChk0BHI6Ae82fOegEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-methoxy-1H-indol-3-yl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-methoxy-1H-indol-3-yl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(5-methoxy-1H-indol-3-yl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-methoxy-1H-indol-3-yl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-methoxy-1H-indol-3-yl)acetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)

> <PUBCHEM_NIST_INCHIKEY>
COCNDHOPIHDTHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
205.073893

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
205.20994

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)NC=C2CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)NC=C2CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.073893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
161944

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
003471316

> <PUBCHEM_SUBSTANCE_COMMENT>
Drug / Therapeutic Agent
Tumor data

> <PUBCHEM_SUBSTANCE_SYNONYM>
110885-75-1
3471-31-6
5-Methoxyindol-3-ylacetic acid
5-Methoxyindole-3-acetic acid
5-Methoxyindoleacetic acid
EINECS 222-438-3
Indole-3-acetic acid, 5-methoxy-
Methoxyindoleacetic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
110885-75-1
3471-31-6

> <PUBCHEM_XREF_EXT_ID>
003471316

> <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=003471316

> <PUBCHEM_CID_ASSOCIATIONS>
18986  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
4  7  8
4  8  8
5  10  8
5  6  8
5  7  8
6  8  8
7  11  8

$$$$