356604
  -OEChem-05132417472D

 58 61  0     1  0  0  0  0  0999 V2000
    5.0182    2.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4796    2.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9895   -1.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066    2.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605   -1.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -0.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0448    0.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    1.4819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -2.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548    1.1442    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9960    0.1783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2216    0.8330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7750   -0.6874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5182    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6865    0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832   -0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   -0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062   -1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -3.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7384    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766   -2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405   -1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    1.0688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674    1.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832   -1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086   -1.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   -0.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -1.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8503   -0.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6096   -0.4064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1712    0.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    2.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -1.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    3.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -2.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    2.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945   -3.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3373    3.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8989    3.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    3.4953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589   -2.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306   -2.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6942   -2.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929    3.6856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755   -3.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8 19  1  0  0  0  0
  8 27  2  0  0  0  0
  9 20  1  0  0  0  0
  9 28  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  1  0  0  0  0
 13 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 31  2  0  0  0  0
 25 47  1  0  0  0  0
 26 32  2  0  0  0  0
 26 48  1  0  0  0  0
 27 31  1  0  0  0  0
 27 49  1  0  0  0  0
 28 32  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
356604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
705

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAsWLFgAAAWAAAB4AAAHgAAAAAADizBlgY+iJMIFACoAbT3TACCgCAxAiAI2CE4ZJgIYP7I0ZGUIAhmoADIyAe8/+ufAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl 3,7-dimethyl-9-oxo-2,4-bis(2-pyridyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3,7-dimethyl-9-oxo-2,4-bis(2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl 3,7-dimethyl-9-oxidanylidene-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-keto-3,7-dimethyl-2,4-bis(2-pyridyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N4O5/c1-26-13-22(20(29)31-3)17(15-9-5-7-11-24-15)27(2)18(16-10-6-8-12-25-16)23(14-26,19(22)28)21(30)32-4/h5-12,17-18H,13-14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
NXOACBKUEYYEQP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
438.19031994

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC2(C(N(C(C(C1)(C2=O)C(=O)OC)C3=CC=CC=N3)C)C4=CC=CC=N4)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC2(C(N(C(C(C1)(C2=O)C(=O)OC)C3=CC=CC=N3)C)C4=CC=CC=N4)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.19031994

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  17  3
11  18  3
12  19  3
13  20  3
19  23  8
20  24  8
23  25  8
24  26  8
25  31  8
26  32  8
27  31  8
28  32  8
8  19  8
8  27  8
9  20  8
9  28  8

$$$$