1267856
  -OEChem-05122413262D

 43 45  0     0  0  0  0  0  0999 V2000
    2.8660   -4.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    4.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    5.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    5.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    5.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    4.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    3.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    6.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714    5.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    6.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  2  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1267856

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAYAAAADAjhmwYz2IbABACqAifyeACSAAIlggAciCGgbNgIZrLAtZmWMQhk3AHI6YeY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[1-oxo-2-(5-phenyl-2-tetrazolyl)ethyl]amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethanoylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N5O3/c1-2-26-18(25)14-8-10-15(11-9-14)19-16(24)12-23-21-17(20-22-23)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,24)

> <PUBCHEM_IUPAC_INCHIKEY>
VWNALFAWLZSMNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
351.13313942

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2N=C(N=N2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2N=C(N=N2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
99

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.13313942

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
12  15  8
12  16  8
13  15  8
14  16  8
17  19  8
17  20  8
19  22  8
20  23  8
22  24  8
23  24  8
5  6  8
5  7  8
6  18  8
7  8  8
8  18  8
9  13  8
9  14  8

$$$$