54594426
  -OEChem-04242422112D

 31 32  0     1  0  0  0  0  0999 V2000
    2.0000   -0.1311    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    0.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3264    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1279   -1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    0.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -1.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -0.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -2.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505    1.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7293    2.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948    2.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    2.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148    2.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  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  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54594426

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgIQAAAADQrBmCQywIPAAACIAiVSUACCAAAhBwAIiIEIZogIIDLBk5GEIAhgkgDIyAccicCegABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-chloroindolin-3-yl)-N,N-dimethyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-chloro-2,3-dihydro-1H-indol-3-yl)-N,N-dimethylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5-chloro-2,3-dihydro-1<I>H</I>-indol-3-yl)-<I>N</I>,<I>N</I>-dimethylacetamide

> <PUBCHEM_IUPAC_NAME>
2-(5-chloro-2,3-dihydro-1H-indol-3-yl)-N,N-dimethylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-chloranyl-2,3-dihydro-1H-indol-3-yl)-N,N-dimethyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-chloroindolin-3-yl)-N,N-dimethyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15ClN2O/c1-15(2)12(16)5-8-7-14-11-4-3-9(13)6-10(8)11/h3-4,6,8,14H,5,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PTXOWJMPCITEGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
238.0872908

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
238.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=O)CC1CNC2=C1C=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=O)CC1CNC2=C1C=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.0872908

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  13  8
12  14  8
13  14  8
5  8  3
7  10  8
7  9  8
9  12  8

$$$$