68428720
  -OEChem-05102418382D

 30 31  0     1  0  0  0  0  0999 V2000
    2.0000   -0.0280    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.8327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.2233    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8550    0.7272    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    2.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568   -0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690    0.2658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    1.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    0.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -2.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871    2.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904    3.0114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    2.6147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508    2.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68428720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgIQAAAADQqBmCAywILAAACIAiVSUACCAAAhBwAIiAEAZogIIDLBl5GEIAhglADIyAcdicCegABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-chloro-2-oxo-indolin-3-yl)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)butanamide

> <PUBCHEM_IUPAC_NAME>
2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-chloranyl-2-oxidanylidene-1,3-dihydroindol-3-yl)butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-chloro-2-keto-indolin-3-yl)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13ClN2O2/c1-2-7(11(14)16)10-8-5-6(13)3-4-9(8)15-12(10)17/h3-5,7,10H,2H2,1H3,(H2,14,16)(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
LILMISJUCHQJNY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
252.0665554

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
252.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1C2=C(C=CC(=C2)Cl)NC1=O)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1C2=C(C=CC(=C2)Cl)NC1=O)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
72.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.0665554

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  15  8
13  16  8
15  17  8
16  17  8
6  10  3
7  9  3
8  11  8
8  13  8

$$$$