60160462
  -OEChem-05032422052D

 46 48  0     1  0  0  0  0  0999 V2000
    3.7912   -0.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643   -0.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    1.7941    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.1719    1.2853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    0.8282    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5723    2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719    0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    3.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    2.8687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -0.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -0.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -0.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    0.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    1.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738    2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -2.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -3.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796   -2.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450   -2.6685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043   -2.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659   -1.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -0.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747   -1.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131   -2.1508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -0.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -0.8347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089   -0.0247    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  1  0  0  0  0
  4 22  2  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 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAsWAAABYAAAAABgAAAHgAAAAAADkzBmgQ+iJMIFACoAjT3TACCgCAxAiAI2CE4ZJgKIOLAkZGHIAhmwADYyAcwAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7E)-7-(3-pyridylmethylene)-1-azabicyclo[3.2.1]octan-5-yl] 2,2-dimethylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylpropanoic acid [(7E)-7-(3-pyridinylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(7<I>E</I>)-7-(pyridin-3-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] 2,2-dimethylpropanoate

> <PUBCHEM_IUPAC_NAME>
[(7E)-7-(pyridin-3-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] 2,2-dimethylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7E)-7-(pyridin-3-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] 2,2-dimethylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylpropionic acid [(7E)-7-(3-pyridylmethylene)-1-azabicyclo[3.2.1]octan-5-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N2O2/c1-17(2,3)16(21)22-18-7-5-9-20(13-18)15(11-18)10-14-6-4-8-19-12-14/h4,6,8,10,12H,5,7,9,11,13H2,1-3H3/b15-10+

> <PUBCHEM_IUPAC_INCHIKEY>
FDFVRAMONYYJAL-XNTDXEJSSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
300.183778013

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)OC12CCCN(C1)C(=CC3=CN=CC=C3)C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)OC12CCCN(C1)/C(=C/C3=CN=CC=C3)/C2

> <PUBCHEM_CACTVS_TPSA>
42.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.183778013

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
15  19  8
15  20  8
19  21  8
21  22  8
4  20  8
4  22  8
5  6  3

$$$$