168268661
  -OEChem-06192423312D

 25 26  0     0  0  0  0  0  0999 V2000
    2.0000    2.3282    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -1.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -1.7901    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4763   -2.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.5234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.5838    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1279    1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    0.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    1.7429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    2.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -0.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -0.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
168268661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgBEAAABrAjBmAQwwIMQQACJAiVSUwCCAAAhAgQoiACIZKgIYCLAkZGUIAhghgDIyhcQgIAOAAAgEAACAAAAAEAgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(5-bromoindolin-1-yl)-2-nitro-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(5-bromo-2,3-dihydroindol-1-yl)-2-nitroethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(5-bromo-2,3-dihydroindol-1-yl)-2-nitroethanone

> <PUBCHEM_IUPAC_NAME>
1-(5-bromo-2,3-dihydroindol-1-yl)-2-nitroethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(5-bromanyl-2,3-dihydroindol-1-yl)-2-nitro-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(5-bromoindolin-1-yl)-2-nitro-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9BrN2O3/c11-8-1-2-9-7(5-8)3-4-12(9)10(14)6-13(15)16/h1-2,5H,3-4,6H2

> <PUBCHEM_IUPAC_INCHIKEY>
OVPLDNXBQKFUMU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
283.97965

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
285.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C2=C1C=C(C=C2)Br)C(=O)C[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C2=C1C=C(C=C2)Br)C(=O)C[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
66.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.97965

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  13  8
12  14  8
13  15  8
14  15  8
9  10  8
9  12  8

$$$$
