132317461
  -OEChem-06192423282D

 32 33  0     1  0  0  0  0  0999 V2000
    3.1860   -2.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -1.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    1.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    2.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    3.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    1.0931    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5521    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755    0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181   -2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181   -3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360    1.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    1.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    0.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    0.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    0.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    0.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -0.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131   -1.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910   -1.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730   -0.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    1.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    3.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550   -2.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -3.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550   -3.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317461

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAABYAAAAABgAAAHgAIAAAACCjBggQsgBMIAACqADF3VACABAQRkgAYQAAYMEAAQAIAwAAUAAAABgCAAIEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(triazol-1-yl)azepan-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(1-triazolyl)-1-azepanyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(triazol-1-yl)azepan-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-(triazol-1-yl)azepan-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(1,2,3-triazol-1-yl)azepan-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(triazol-1-yl)azepan-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N4O/c1-2-11(16)14-7-3-4-10(5-8-14)15-9-6-12-13-15/h2,6,9-10H,1,3-5,7-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
CCOOJVPQUQHWCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
220.13241115

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CCCC(CC1)N2C=CN=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CCCC(CC1)N2C=CN=N2

> <PUBCHEM_CACTVS_TPSA>
51

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.13241115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  14  8
3  13  8
3  4  8
6  3  3
4  5  8
5  14  8

$$$$
