121582232
  -OEChem-06192423262D

 31 32  0     0  0  0  0  0  0999 V2000
    6.8555    2.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.9447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    1.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    0.0883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147    0.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    1.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    1.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492    0.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434    0.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473    1.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6287    2.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582232

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAACAjBkwQx0IbIAACqACdydACCBCMhAoAdiIA4ZMiIICLA2ZGEIAhglgLIyKcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1-phenyltetrazol-5-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1-phenyl-5-tetrazolyl)ethyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1-phenyltetrazol-5-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1-phenyltetrazol-5-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1-phenyl-1,2,3,4-tetrazol-5-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1-phenyltetrazol-5-yl)ethyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13N5O/c1-2-12(18)13-9-8-11-14-15-16-17(11)10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,13,18)

> <PUBCHEM_IUPAC_INCHIKEY>
BESIYJBDZJUZNY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
243.11201006

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
243.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCCC1=NN=NN1C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCCC1=NN=NN1C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
243.11201006

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8
2  5  8
2  8  8
4  6  8
4  8  8
5  6  8

$$$$
