68280132
  -OEChem-05142401432D

 51 53  0     1  0  0  0  0  0999 V2000
    2.0000    4.0633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    3.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    1.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225   -2.1622    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1441    0.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    3.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    3.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118   -1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7010   -2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546   -2.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0116   -3.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688   -1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9901   -3.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3438   -4.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3473   -1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6580   -2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    4.1772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    4.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195   -1.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127   -1.6251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256   -1.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324   -0.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    0.0324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    0.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301   -0.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5932   -2.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406   -3.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5161   -3.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1762   -1.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1827   -4.1145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8823   -3.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9297   -4.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8053   -4.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7614   -1.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2647   -2.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
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  5 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 11  1  0  0  0  0
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  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
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 10 31  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 37  1  0  0  0  0
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 19 41  1  0  0  0  0
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 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
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 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68280132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgIQAAAADArBmCQywIPAAACIAiVSUACCAAAhBwAIiIGIZogIYDLB17GUIAhglgDIyAcciICOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-chloro-2-oxo-indolin-1-yl)-N-[3-(N,2-dimethylanilino)propyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-chloro-2-oxo-3H-indol-1-yl)-N-[3-(N,2-dimethylanilino)propyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5-chloro-2-oxo-3<I>H</I>-indol-1-yl)-<I>N</I>-[3-(<I>N</I>,2-dimethylanilino)propyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(5-chloro-2-oxo-3H-indol-1-yl)-N-[3-(N,2-dimethylanilino)propyl]acetamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-chloro-2-keto-indolin-1-yl)-N-[3-(N,2-dimethylanilino)propyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24ClN3O2/c1-15-6-3-4-7-18(15)24(2)11-5-10-23-20(26)14-25-19-9-8-17(22)12-16(19)13-21(25)27/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
QMHZSCOSYUMGLT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
385.1557047

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
385.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1N(C)CCCNC(=O)CN2C(=O)CC3=C2C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1N(C)CCCNC(=O)CN2C(=O)CC3=C2C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.1557047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
16  19  8
17  20  8
18  22  8
18  23  8
19  20  8
22  24  8
23  26  8
24  27  8
26  27  8
7  16  8
7  8  8
8  17  8

$$$$