17955304
  -OEChem-05092413502D

 22 23  0     0  0  0  0  0  0999 V2000
    2.0000    1.2498    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -2.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.5550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479    0.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056   -2.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4401   -1.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613   -1.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616    2.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17955304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
276

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAEEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgJACAABrA7BniQ+xvMMEgCoAzV3VASCgCAxZiQI2CA/brgKJuLTkpOEcAhmxhnY2heQwKAOAAAgEAIDAAIAAEAgBAYABAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(5-bromo-4-chloro-3-hydroxy-indol-1-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(5-bromo-4-chloro-3-hydroxy-1-indolyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(5-bromo-4-chloro-3-hydroxyindol-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(5-bromo-4-chloro-3-hydroxyindol-1-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(5-bromanyl-4-chloranyl-3-oxidanyl-indol-1-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(5-bromo-4-chloro-3-hydroxy-indol-1-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H7BrClNO2/c1-5(14)13-4-8(15)9-7(13)3-2-6(11)10(9)12/h2-4,15H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DQYKDYVAYNNRER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
286.93487

> <PUBCHEM_MOLECULAR_FORMULA>
C10H7BrClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
288.52

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1C=C(C2=C1C=CC(=C2Cl)Br)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1C=C(C2=C1C=CC(=C2Cl)Br)O

> <PUBCHEM_CACTVS_TPSA>
42.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.93487

> <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
11  14  8
13  14  8
5  6  8
5  9  8
6  10  8
6  7  8
7  11  8
7  8  8
8  9  8

$$$$