21740
  -OEChem-05132410192D

 35 36  0     1  0  0  0  0  0999 V2000
    2.0000   -0.2941    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    4.3104   -2.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2941    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2227   -0.6327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3509    0.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088   -2.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339   -0.2592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3547   -0.1360    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.1602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1313    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846   -0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846   -2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906   -0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906   -1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    1.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -0.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    0.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468   -2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774   -2.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    0.8113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    3.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9019    2.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    3.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  2  0  0  0  0
  3 22  1  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 24  2  0  0  0  0
 21 32  1  0  0  0  0
 23 25  2  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  CHG  4   1   1   3  -1   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
21740

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAQAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgAUAAAADCjBmAQwyILQQACpAyXyXwCCAAAhAgAoiAGgZJoKYK7IkZGUIAhitADIyAcQgMAOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
potassium;7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
potassium;7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
potassium;7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
potassium;7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
potassium;7-nitro-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
potassium;2-keto-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11N3O5.K/c20-15-14(16(21)22)18-13(9-4-2-1-3-5-9)11-8-10(19(23)24)6-7-12(11)17-15;/h1-8,14H,(H,17,20)(H,21,22);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
LRJCOMWQVVMARP-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
363.02575191

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10KN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
363.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])C(=O)[O-].[K+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])C(=O)[O-].[K+]

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.02575191

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
12  17  8
13  22  3
14  20  8
14  21  8
15  18  8
17  19  8
18  19  8
20  23  8
21  24  8
23  25  8
24  25  8

$$$$