59560541
  -OEChem-05092405002D

 15 16  0     0  0  0  0  0  0999 V2000
    4.6660    1.5173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59560541

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
142

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjAAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAIIAAAADAqBHiAwwPAAAACiAyRiQACCBAAgBgAYmCAwZpgIIKKB09GAJABggAAIyAcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-1,2,3-benzotriazine

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-1,2,3-benzotriazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-1,2,3-benzotriazine

> <PUBCHEM_IUPAC_NAME>
4-chloro-1,2,3-benzotriazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-1,2,3-benzotriazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-1,2,3-benzotriazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H4ClN3/c8-7-5-3-1-2-4-6(5)9-11-10-7/h1-4H

> <PUBCHEM_IUPAC_INCHIKEY>
UOFRIOBBKCYSFM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
165.0093748

> <PUBCHEM_MOLECULAR_FORMULA>
C7H4ClN3

> <PUBCHEM_MOLECULAR_WEIGHT>
165.58

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=NN=N2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=NN=N2)Cl

> <PUBCHEM_CACTVS_TPSA>
38.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
165.0093748

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2  4  8
2  6  8
3  11  8
3  4  8
5  11  8
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$