66761441
  -OEChem-04232412292D

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    2.0000    3.2158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    0.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225   -3.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7010   -3.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0582   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3473   -2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    3.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    3.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -0.1591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364   -0.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -0.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195   -1.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127   -2.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301   -1.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3084   -3.4711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870   -0.7255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936   -3.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4722   -1.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195   -3.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9540   -2.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4752   -2.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
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 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
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 15 34  1  0  0  0  0
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 16 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66761441

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgIQAAAADArBmCQywIPAAACIAiVSUACCAAAhBwAIiIGIZogIYDLBl7GUIAhglgDIyAcciMCOQABAIAACAACAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-chloro-2-oxo-indolin-1-yl)-N-[2-(p-tolyl)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-chloro-2-oxo-3H-indol-1-yl)-N-[2-(4-methylphenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5-chloro-2-oxo-3<I>H</I>-indol-1-yl)-<I>N</I>-[2-(4-methylphenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(5-chloro-2-oxo-3H-indol-1-yl)-N-[2-(4-methylphenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-chloranyl-2-oxidanylidene-3H-indol-1-yl)-N-[2-(4-methylphenyl)ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-chloro-2-keto-indolin-1-yl)-N-[2-(p-tolyl)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19ClN2O2/c1-13-2-4-14(5-3-13)8-9-21-18(23)12-22-17-7-6-16(20)10-15(17)11-19(22)24/h2-7,10H,8-9,11-12H2,1H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
RAXNMIDNCQXNPH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
342.1135055

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
342.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CCNC(=O)CN2C(=O)CC3=C2C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CCNC(=O)CN2C(=O)CC3=C2C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.1135055

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  16  8
12  17  8
16  17  8
18  19  8
18  20  8
19  22  8
20  23  8
21  22  8
21  23  8
6  11  8
6  7  8
7  12  8

$$$$