60160435
  -OEChem-05132415032D

 44 47  0     1  0  0  0  0  0999 V2000
    3.7912    0.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    2.2771    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.1719    0.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    1.3111    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5723    3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878   -3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -2.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    3.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    3.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -0.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -0.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    0.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    0.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    0.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.5859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    2.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738    2.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029    0.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    2.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455   -1.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352   -1.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -0.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    2.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262   -3.4393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -2.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -3.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 20  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAABYAAAAABwAAAHgAAAAAADEzBmgQ8iJMIFACoAjT3TACCgCA1AiAI2CE4bNgKJnLAtZmHMQhmwAHY6Ye4yCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7E)-7-(4-pyridylmethylene)-1-azabicyclo[3.2.1]octan-5-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(7E)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(7<I>E</I>)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] benzoate

> <PUBCHEM_IUPAC_NAME>
[(7E)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7E)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(7E)-7-(4-pyridylmethylene)-1-azabicyclo[3.2.1]octan-5-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O2/c23-19(17-5-2-1-3-6-17)24-20-9-4-12-22(15-20)18(14-20)13-16-7-10-21-11-8-16/h1-3,5-8,10-11,13H,4,9,12,14-15H2/b18-13+

> <PUBCHEM_IUPAC_INCHIKEY>
WTOLVFBACFWUSN-QGOAFFKASA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
320.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2(CC(=CC3=CC=NC=C3)N(C1)C2)OC(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2(C/C(=C\C3=CC=NC=C3)/N(C1)C2)OC(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
42.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  3
14  16  8
14  17  8
15  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
22  24  8
23  24  8
4  20  8
4  21  8

$$$$