110459647
  -OEChem-06192423252D

 24 25  0     0  0  0  0  0  0999 V2000
    2.0000    2.4313    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -1.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.6265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548   -2.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    2.8029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    1.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -0.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    0.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110459647

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgBAAAABrAjBmAQwwIMAAACYBiVSUACCAAAhAgQIiAEIZKgIoCLAkZGEIAhghgDIyhcQgIAOAAAgEAACAAAAAEAgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(5-bromoindolin-1-yl)-3-oxo-propanenitrile

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(5-bromanyl-2,3-dihydroindol-1-yl)-3-oxidanylidene-propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(5-bromoindolin-1-yl)-3-keto-propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9BrN2O/c12-9-1-2-10-8(7-9)4-6-14(10)11(15)3-5-13/h1-2,7H,3-4,6H2

> <PUBCHEM_IUPAC_INCHIKEY>
XPNJBDIOHGKRLB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
263.98983

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9BrN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
265.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C2=C1C=C(C=C2)Br)C(=O)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C2=C1C=C(C=C2)Br)C(=O)CC#N

> <PUBCHEM_CACTVS_TPSA>
44.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.98983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  13  8
7  8  8
7  9  8
8  10  8
9  12  8

$$$$
