2802
  -OEChem-04232423142D

 32 34  0     0  0  0  0  0  0999 V2000
    5.5096    0.5528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123   -0.6327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0405    0.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -2.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.2592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444   -0.1360    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    2.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -2.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -1.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915    2.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039    3.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
2802

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgIUAAAADArBmCQwwILQQACpAyVyVwCCAAAhBwAoiACgZpoIYKLBk5GUIAhglADIyAcQgMAOAACAQAADAAAAAQCAAAYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
DGBIGWXXNGSACT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
315.0410689

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
315.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
87.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.0410689

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  8
11  19  8
12  15  8
13  17  8
15  17  8
18  20  8
19  21  8
20  22  8
21  22  8
8  12  8
8  9  8
9  13  8

$$$$