53377436
  -OEChem-06191306302D

 59 62  0     0  0  0  0  0  0999 V2000
    6.1105    0.6250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8803    4.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -0.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -3.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -4.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375    2.7662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8373    4.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -0.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -1.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5481    3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592    1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592    2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5267    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932    0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796    1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8158    5.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1695    5.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -2.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -3.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -5.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9865    0.5898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7749    0.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820    1.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820    2.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    0.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    3.5814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    2.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5472    3.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1405    3.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    1.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9437    4.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6309    6.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    6.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7080    5.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4225    5.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6880    5.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682   -1.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069   -2.9168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -1.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -4.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -3.9566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -4.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -4.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982   -5.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -6.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310   -5.8699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  2  0  0  0  0
  3 25  2  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
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  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
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 10 11  1  0  0  0  0
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 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
683

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQQAAAADAzF3gaz15PIFAisAyVydACC+KllKjkJiDW+bNiMZ7LkvbuUMShtxxfI6ae66NyOCAADCAACAAAQAAYQAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[1-[2-(dimethylamino)acetyl]indolin-5-yl]thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[1-[2-(dimethylamino)-1-oxoethyl]-2,3-dihydroindol-5-yl]-2-thiazolyl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[1-[2-(dimethylamino)ethanoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[1-[2-(dimethylamino)acetyl]indolin-5-yl]thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N4O4S/c1-27(2)13-22(29)28-8-7-16-9-15(5-6-21(16)28)20-14-33-24(25-20)26-23(30)17-10-18(31-3)12-19(11-17)32-4/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
JQRXLIRPLIXWTM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
466.167476

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
466.55264

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.167476

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  21  8
1  24  8
12  13  8
12  14  8
13  15  8
14  17  8
15  18  8
17  18  8
20  21  8
26  27  8
26  28  8
27  30  8
28  29  8
29  31  8
30  31  8
8  20  8
8  24  8

$$$$