70664360
  -OEChem-05102419372D

 36 36  0     0  0  0  0  0  0999 V2000
    6.5954    3.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5954    8.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7347    4.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848    2.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848    7.9235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848    0.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848    6.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    7.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386    7.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386    6.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    6.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    7.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    6.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    8.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    5.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    7.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    6.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021    3.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021    9.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    4.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    4.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1978    4.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 31  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70664360

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/gAAHAAMCAAACAiBFgAwwLAQAACiASRiQACCBAQgEgA4mCAwdJgIYKKAkZGAIABggAAIyAcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hydroxybenzotriazole;dihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxybenzotriazole;dihydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-hydroxybenzotriazole;dihydrate

> <PUBCHEM_IUPAC_NAME>
1-hydroxybenzotriazole;dihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-oxidanylbenzotriazole;dihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroxybenzotriazole;dihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H5N3O.2H2O/c2*10-9-6-4-2-1-3-5(6)7-8-9;;/h2*1-4,10H;2*1H2

> <PUBCHEM_IUPAC_INCHIKEY>
SMIVOLIABDTLEB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
306.10765295

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
306.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=NN2O.C1=CC=C2C(=C1)N=NN2O.O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=NN2O.C1=CC=C2C(=C1)N=NN2O.O.O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.10765295

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  15  8
12  14  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  21  8
20  22  8
5  11  8
5  9  8
6  10  8
6  12  8
7  13  8
7  9  8
8  10  8
8  14  8

$$$$