60156312
  -OEChem-05102413562D

 64 67  0     1  0  0  0  0  0999 V2000
    9.6180    2.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985   -3.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209   -2.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -5.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -4.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6180    0.8411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061   -1.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    3.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3546   -0.1416    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0958   -1.1075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7536   -0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8748   -1.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458   -1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6180    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324   -2.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6180    4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -4.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -4.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    5.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6180    4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6180    6.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1180    5.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6180    6.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -6.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7240    0.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1786   -1.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3475   -0.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9485   -0.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   -2.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887   -1.7941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    0.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071   -0.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -2.4418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2914   -2.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702   -2.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    2.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    1.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980    3.4391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2940   -4.4661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343   -1.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980    5.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9280    3.7682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3080    6.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7380    5.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9280    6.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -0.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -6.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -6.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703   -5.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -5.7042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -5.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  3 31  1  0  0  0  0
  4 24  1  0  0  0  0
  4 32  1  0  0  0  0
  5 27  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 47  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 48  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  2  0  0  0  0
 26 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60156312

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAABgAAAAABQAAAHgAQAAAADCzBmAYyxoPABACIAiVSUACCCAAlIgAIiIGO7MgNZzLE9buUMSpl1hXK6Ye6/B7OIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[8-(2-anilino-2-oxo-ethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3,4,5-trimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3,4,5-trimethoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3,4,5-trimethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3,4,5-trimethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4,5-trimethoxy-N-[8-(2-oxidanylidene-2-phenylazanyl-ethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[8-(2-anilino-2-keto-ethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3,4,5-trimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N3O5/c1-31-21-11-16(12-22(32-2)24(21)33-3)25(30)27-18-13-19-9-10-20(14-18)28(19)15-23(29)26-17-7-5-4-6-8-17/h4-8,11-12,18-20H,9-10,13-15H2,1-3H3,(H,26,29)(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
HKKGFCHIHPHJLM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
453.22637110

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
453.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)NC2CC3CCC(C2)N3CC(=O)NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)NC2CC3CCC(C2)N3CC(=O)NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
89.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.22637110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  3
19  21  8
19  22  8
20  25  8
20  26  8
21  24  8
22  23  8
23  27  8
24  27  8
25  28  8
26  29  8
28  30  8
29  30  8
9  11  3

$$$$