658532
  -OEChem-05082402582D

 34 36  0     0  0  0  0  0  0999 V2000
    4.3211   -0.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    1.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.9564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    3.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -2.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    0.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -2.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311   -0.6499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    1.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    1.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7134    4.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  3  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
658532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAIAAAADAihngIwyLIIBADqGyXyXACCBAQlEgAamCEwfNgIZrLAtZmWMQhkxAHI6Ye/yKCOgAAAAAAQACAAAAAAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-benzotriazolyl(oxo)methyl]benzoic acid prop-2-ynyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate

> <PUBCHEM_IUPAC_NAME>
prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-ynyl 2-(benzotriazol-1-ylcarbonyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzotriazole-1-carbonyl)benzoic acid propargyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11N3O3/c1-2-11-23-17(22)13-8-4-3-7-12(13)16(21)20-15-10-6-5-9-14(15)18-19-20/h1,3-10H,11H2

> <PUBCHEM_IUPAC_INCHIKEY>
CSUAPNQISCNOJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
305.08004122

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
305.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCOC(=O)C1=CC=CC=C1C(=O)N2C3=CC=CC=C3N=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCOC(=O)C1=CC=CC=C1C(=O)N2C3=CC=CC=C3N=N2

> <PUBCHEM_CACTVS_TPSA>
74.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.08004122

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  15  8
12  16  8
13  18  8
14  17  8
15  19  8
16  17  8
18  19  8
4  5  8
4  7  8
5  6  8
6  9  8
7  12  8
7  9  8
8  11  8
8  13  8
9  14  8

$$$$