69838522
  -OEChem-05132410512D

 24 25  0     0  0  0  0  0  0999 V2000
    2.3100    0.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188   -1.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -1.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006   -0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8946    0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8946   -1.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568    1.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -0.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    1.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874    1.3503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874   -1.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364    0.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364   -1.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69838522

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABAAAAAABAAAAHgAICAAADAjBmAQwyIIAAgCKAiTWSACCAAAgAgAYiACIZIgKICKAkbGAIABggAAYyAcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,2,3-benzotriazepin-3-yl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,2,3-benzotriazepin-3-yl)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,2,3-benzotriazepin-3-yl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(1,2,3-benzotriazepin-3-yl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1,2,3-benzotriazepin-3-yl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,2,3-benzotriazepin-3-yl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9N3O2/c14-10(15)7-13-6-5-8-3-1-2-4-9(8)11-12-13/h1-6H,7H2,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
JELOTQVBPUQXNE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
203.069476538

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
203.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CN(N=N2)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CN(N=N2)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
65.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.069476538

> <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>
11  13  8
12  14  8
13  14  8
6  11  8
6  7  8
7  12  8

$$$$