3226507
  -OEChem-04262410222D

 56 59  0     1  0  0  0  0  0999 V2000
    4.7092   -0.8941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4790   -4.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    0.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    4.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8362   -3.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874   -0.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    0.8855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4198   -2.2305    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8362   -1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900   -1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900   -2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4198   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1469   -3.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240   -1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240   -3.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580   -1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1254   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580   -2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4361   -5.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919   -1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4146   -5.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    5.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015   -2.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3736   -1.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5852   -0.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4198   -2.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0398   -2.2305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4198   -1.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240   -0.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240   -3.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392   -4.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1460   -3.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -3.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8222   -5.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4155   -5.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2867   -5.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212   -5.4765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5424   -4.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495   -2.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669    1.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    2.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.9864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    4.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3298    5.6009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    5.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    5.0965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3 24  2  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  2  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3226507

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQQAAAADCzF3gaz15PIFAisAyVydACC+KllKjkJiDU+bNiMJrLkvZuEMShsxxPI6ae6yNCOCAADAAACAAAQAAYAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(1-butanoyl-2-methyl-indolin-5-yl)thiazol-2-yl]-3-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-methoxy-N-[4-[2-methyl-1-(1-oxobutyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(1-butyryl-2-methyl-indolin-5-yl)thiazol-2-yl]-3-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N3O3S/c1-4-6-22(28)27-15(2)11-18-12-16(9-10-21(18)27)20-14-31-24(25-20)26-23(29)17-7-5-8-19(13-17)30-3/h5,7-10,12-15H,4,6,11H2,1-3H3,(H,25,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
XEPQTDMCTAEZJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
435.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
435.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)N1C(CC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)N1C(CC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC)C

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.16166284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  22  8
1  23  8
10  11  8
10  14  8
11  15  8
14  16  8
15  18  8
16  18  8
20  22  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  20  8
6  23  8
8  12  3

$$$$