44825453
  -OEChem-05122401322D

 48 51  0     1  0  0  0  0  0999 V2000
    3.3039    2.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    0.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -0.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    1.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    0.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    2.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429    1.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8356   -3.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344    1.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9617    1.8899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6764    2.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7028    2.8558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4394    3.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0861   -0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351   -0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9019   -1.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198   -2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7509   -2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9866   -3.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177   -3.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436    0.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    1.0688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671    3.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828    3.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    4.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    3.9304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549   -0.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1664   -0.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5418   -0.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -1.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527   -1.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258   -0.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598    0.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    0.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387   -0.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -1.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -1.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2978   -2.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397   -3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2441   -3.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  1  0  0  0
 10 13  1  0  0  0  0
 10 27  1  1  0  0  0
 11 12  1  0  0  0  0
 11 28  1  6  0  0  0
 12 13  1  0  0  0  0
 12 29  1  6  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44825453

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAeIEAAAsWAAAAAAQAAABgAAAHgAMAAAADHzhmgY+iJIYFACqAjBnXACCgCAxAiA42CA4ZJgKYGLA0ZGcIAhmhgDIyAawEAAKAAAAAAAAAAAAAAAAAAAAAAECAAgQAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl (1R,2S,6S,7S)-3-[2-(4-pyridyl)ethyl]-8-oxa-3,4,5,9-tetrazatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,6S,7S)-3-(2-pyridin-4-ylethyl)-8-oxa-3,4,5,9-tetrazatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl (1<I>R</I>,2<I>S</I>,6<I>S</I>,7<I>S</I>)-3-(2-pyridin-4-ylethyl)-8-oxa-3,4,5,9-tetrazatricyclo[5.2.1.0<SUP>2,6</SUP>]dec-4-ene-9-carboxylate

> <PUBCHEM_IUPAC_NAME>
tert-butyl (1R,2S,6S,7S)-3-(2-pyridin-4-ylethyl)-8-oxa-3,4,5,9-tetrazatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl (1R,2S,6S,7S)-3-(2-pyridin-4-ylethyl)-8-oxa-3,4,5,9-tetrazatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,6S,7S)-3-[2-(4-pyridyl)ethyl]-8-oxa-3,4,5,9-tetrazatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23N5O3/c1-17(2,3)24-16(23)22-12-10-13(25-22)14-15(12)21(20-19-14)9-6-11-4-7-18-8-5-11/h4-5,7-8,12-15H,6,9-10H2,1-3H3/t12-,13+,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ANOKHENGFVYZOL-LXTVHRRPSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
345.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)N1C2CC(O1)C3C2N(N=N3)CCC4=CC=NC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)N1[C@@H]2C[C@H](O1)[C@@H]3[C@@H]2N(N=N3)CCC4=CC=NC=C4

> <PUBCHEM_CACTVS_TPSA>
79.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  27  5
11  28  6
12  29  6
18  22  8
18  23  8
22  24  8
23  25  8
8  24  8
8  25  8
9  26  5

$$$$