5799
 OpenBabel05082101102D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    2.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    2.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5718    0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467    1.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390    2.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892    2.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -2.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -2.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -2.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -2.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5799

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAAAAAAAAAAAAAAFiwAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAAAADBAAQBEAcIEAAgAAAAJAAAAAkAAIABAAAIAACACAAACAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4,6-tris(aziridin-1-yl)-1,3,5-triazine

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4,6-tris(1-aziridinyl)-1,3,5-triazine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,4,6-tris(aziridin-1-yl)-1,3,5-triazine

>  <PUBCHEM_IUPAC_NAME>
2,4,6-tris(aziridin-1-yl)-1,3,5-triazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4,6-tris(aziridin-1-yl)-1,3,5-triazine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4,6-triethylenimino-s-triazine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2

>  <PUBCHEM_IUPAC_INCHIKEY>
IUCJMVBFZDHPDX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
204.112344

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12N6

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN1C2=NC(=NC(=N2)N3CC3)N4CC4

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN1C2=NC(=NC(=N2)N3CC3)N4CC4

>  <PUBCHEM_CACTVS_TPSA>
47.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.112344

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
4  13  8
4  14  8
5  13  8
5  15  8
6  14  8
6  15  8

$$$$
