4101
 OpenBabel05082101102D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.8368   -0.2682    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5092   -0.2682    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6730    1.1801    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.9819   -0.7033    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6730   -0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -1.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -1.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    1.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    0.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -0.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -1.3401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    0.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    1.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -1.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -1.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    0.8580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    0.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4101

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
84.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjgAAAAAAAAAAAAAAAAAAAAAAAAAAsWLFgAAAAAAAAAAAAFAAAAAAAAAAAAAQBAAMAAAAAAAAAAAAAAAAAAAAAAAAIAACAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,5,7-tetrazatricyclo[3.3.1.1<SUP>3,7</SUP>]decane

>  <PUBCHEM_IUPAC_NAME>
1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2

>  <PUBCHEM_IUPAC_INCHIKEY>
VKYKSIONXSXAKP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.3

>  <PUBCHEM_EXACT_MASS>
140.106196

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12N4

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1N2CN3CN1CN(C2)C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1N2CN3CN1CN(C2)C3

>  <PUBCHEM_CACTVS_TPSA>
13

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.106196

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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

$$$$
