4116677
  -OEChem-05191321362D

 38 39  0     0  0  0  0  0  0999 V2000
    2.0000    1.2694    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7694    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -3.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -4.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   -3.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -4.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -3.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -2.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  3  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  2  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 28  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
4116677

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
397

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBz8AAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAAcAAAADAjBGAQz0IdQQACjAjRjYwCSAAIhAgAsiAAodJoIYKLAkZGUIAhwiIDIyAcQgAAOCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[4-(diethylamino)-3-nitro-phenyl]methyleneamino]tetrazol-5-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]-5-tetrazolamine

> <PUBCHEM_IUPAC_NAME>
1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[4-(diethylamino)-3-nitro-phenyl]methylideneamino]-1,2,3,4-tetrazol-5-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[(5-aminotetrazol-1-yl)iminomethyl]-2-nitro-phenyl]-diethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N8O2/c1-3-18(4-2)10-6-5-9(7-11(10)20(21)22)8-14-19-12(13)15-16-17-19/h5-8H,3-4H2,1-2H3,(H2,13,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
DQINCBBONOCVSS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
304.139622

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
304.30784

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=C(C=C(C=C1)C=NN2C(=NN=N2)N)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=C(C=C(C=C1)C=NN2C(=NN=N2)N)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.139622

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
14  18  8
15  20  8
18  19  8
19  20  8
5  21  1
6  22  8
6  7  8
7  10  8
8  10  8
8  22  8

$$$$