124111194
  -OEChem-06202408572D

 24 25  0     0  0  0  0  0  0999 V2000
    2.0000    1.9560    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -1.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    2.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    0.5413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    1.3707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -0.5440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301   -2.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508   -2.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124111194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
254

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgBAAAABrAjBmAQwwIMAAACIAiVSUACCAAAhAgQIiAAIZOgIICLAkZGEIAhghgDIypcQgIAOAAAgEAACAAAAAEAgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(5-bromoindolin-1-yl)prop-2-en-1-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(5-bromo-2,3-dihydroindol-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-(5-bromo-2,3-dihydroindol-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(5-bromanyl-2,3-dihydroindol-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(5-bromoindolin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10BrNO/c1-2-11(14)13-6-5-8-7-9(12)3-4-10(8)13/h2-4,7H,1,5-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
GFSRKGXIDBTJBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
250.99458

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10BrNO

> <PUBCHEM_MOLECULAR_WEIGHT>
252.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CCC2=C1C=CC(=C2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CCC2=C1C=CC(=C2)Br

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.99458

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  12  8
6  7  8
6  8  8
7  9  8
8  11  8
9  12  8

$$$$
