3539370
  -OEChem-05241314582D

 43 46  0     0  0  0  0  0  0999 V2000
    9.2629   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0194    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    3.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793    0.2853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -1.3242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5194    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6761    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861    1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425    2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9735    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598    0.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928    3.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -0.1343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    2.5343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    0.9497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 24  1  0  0  0  0
  2 43  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  2  0  0  0  0
  9 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  CHG  2   3  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
3539370

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAFgB9AAAHgAUCAAADAjhngYxwLPQQgChAyZiZwCCAAUhEgApmKAodJoKcKLA2dGUJAhgkIDYyAcQgAAOAACAAAQAACAAAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-nitro-7-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazol-5-yl]amino]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-nitro-7-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazol-5-yl]amino]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[[4-nitro-7-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazol-5-yl]amino]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-nitro-7-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazol-5-yl]amino]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-nitro-7-(2-phenyl-2-imidazolin-1-yl)benzofurazan-5-yl]amino]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N6O4/c24-9-7-18-12-10-13(14-15(21-27-20-14)16(12)23(25)26)22-8-6-19-17(22)11-4-2-1-3-5-11/h1-5,10,18,24H,6-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZGWKKCNPQMUDJZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
368.123303

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
368.34674

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C(=N1)C2=CC=CC=C2)C3=CC(=C(C4=NON=C34)[N+](=O)[O-])NCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C(=N1)C2=CC=CC=C2)C3=CC(=C(C4=NON=C34)[N+](=O)[O-])NCCO

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.123303

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  8  8
1  9  8
12  15  8
12  16  8
15  18  8
16  17  8
17  19  8
18  19  8
20  22  8
20  23  8
22  25  8
23  26  8
25  27  8
26  27  8
8  15  8
9  18  8

$$$$