5151801
  -OEChem-06192423182D

 26 27  0     1  0  0  0  0  0999 V2000
    6.2781   -1.9560    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.9560    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    0.4037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    2.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    0.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  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  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5151801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgIAAAAADCvBmEQywIMAAACIAiVSUACCAAAhAgAIiAAIZIhIICLAkZHEIAhghgDIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-(2-methylindolin-1-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-(2-methylindolin-1-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12ClNO/c1-8-6-9-4-2-3-5-10(9)13(8)11(14)7-12/h2-5,8H,6-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FVXKYKPCJPPTCB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
209.0607417

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
209.67

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=CC=CC=C2N1C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=CC=CC=C2N1C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.0607417

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
12  13  8
4  8  3
6  7  8
6  9  8
7  11  8
9  12  8

$$$$
