174174
  -OEChem-11030914392D

 44 46  0     1  0  0  0  0  0999 V2000
    6.3301   -1.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671    2.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6449    0.3209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9037    1.2869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4768   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7356    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097   -0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0155    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7321   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4249   -0.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237    2.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2648   -1.0205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0681   -0.6243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3269    0.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9477    1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720   -1.4422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5704   -1.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984    1.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    0.4601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762   -0.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2040    3.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3571    3.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  6  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
174174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgAACAAADTzhmAYyCIMABgCIAiDSCAACAAAgAAAIiAEIAIgIMDaAlRCGYAAn4AGIiAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-phenylpropanoic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-phenyl-propionic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester

> <PUBCHEM_NIST_INCHI>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?

> <PUBCHEM_NIST_INCHIKEY>
RKUNBYITZUJHSG-PJPHBNEVSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
289.167794

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
289.36942

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.167794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
56313665

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
48639

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox GEOGSE: National Center for Biotechnology Information (NCBI) Gene Expression Omnibus (GEO) Series Experiment Structure-Index Locator File <a href="http://www.epa.gov/ncct/dsstox/sdf_geogse.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical
For further information visit GEO Series Microarray Experiment Accession ID GSE8858 <a href="http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858target=_blank">Display GEO Series Webpage</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate
51-55-8
Atropine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
51-55-8

> <PUBCHEM_XREF_EXT_ID>
48639

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.epa.gov/ncct/dsstox/sdf_geogse.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

> <PUBCHEM_CID_ASSOCIATIONS>
174174  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  3
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  22  5
6  23  6

$$$$