53377412
  -OEChem-05072404282D

 57 60  0     0  0  0  0  0  0999 V2000
    6.6537    0.3209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234   -3.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    3.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7806   -1.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1318    0.9790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7806   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3642   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8344   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8344   -1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9684   -0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9684   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0913   -2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024   -1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0698   -2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363   -0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3805   -3.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9334    3.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3180    0.0984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5296    0.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   -1.4303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   -0.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9684    0.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9684   -2.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5654   -1.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6836   -2.8897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0904   -2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7911   -4.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5731   -4.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9698   -3.7349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939   -1.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    2.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880    0.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -0.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    3.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979    4.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319    4.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -1.6848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -2.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3041   -2.4136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.3514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -0.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -0.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  3 30  1  0  0  0  0
  4 27  1  0  0  0  0
  4 31  1  0  0  0  0
  5 28  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  2  0  0  0  0
  8 22  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377412

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQAAAAADAzF3gaz15MIFAisAyVydACC+KlhKjgIiDU+bJiMJ6LksZuEMChlxhfI6CfQ4PwOCAADCAACAAAQAAYQAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1E)-3,5-dimethoxy-N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]benzenecarboximidate

> <PUBCHEM_IUPAC_CAS_NAME>
(1E)-3,5-dimethoxy-N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]benzenecarboximidic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>E</I>)-3,5-dimethoxy-<I>N</I>-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]benzenecarboximidate

> <PUBCHEM_IUPAC_NAME>
methyl (1E)-3,5-dimethoxy-N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]benzenecarboximidate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1E)-3,5-dimethoxy-N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]benzenecarboximidate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1E)-3,5-dimethoxy-N-[4-(1-propionylindolin-5-yl)thiazol-2-yl]benzenecarboximidic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N3O4S/c1-5-22(28)27-9-8-16-10-15(6-7-21(16)27)20-14-32-24(25-20)26-23(31-4)17-11-18(29-2)13-19(12-17)30-3/h6-7,10-14H,5,8-9H2,1-4H3/b26-23+

> <PUBCHEM_IUPAC_INCHIKEY>
SPHFKGMFSJRMIR-WNAAXNPUSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
451.15657746

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
451.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)/N=C(\C4=CC(=CC(=C4)OC)OC)/OC

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.15657746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
1  21  8
1  22  8
11  12  8
11  13  8
12  14  8
13  16  8
14  17  8
16  17  8
19  21  8
23  25  8
23  26  8
25  28  8
26  27  8
27  29  8
28  29  8
7  19  8
7  22  8

$$$$