53347984
  -OEChem-06191317332D

 50 53  0     0  0  0  0  0  0999 V2000
    6.2916    0.6449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -4.8933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0614    4.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -0.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    2.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7697   -0.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848   -1.1346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0021    1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6063    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6063    2.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7292    3.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403    2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7077    3.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8742    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0184    4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -2.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -3.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1675    0.6097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9559    0.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4630    1.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4630    2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6063    0.3613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6063    3.6014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033    2.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283    3.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3215    3.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077    4.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2110    5.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4290    5.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8318    1.9945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7492   -1.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -1.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880   -2.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290   -4.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -2.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -2.8307    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
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  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
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 26 28  2  0  0  0  0
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 28 29  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53347984

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHwQQAAAADAzF3g6z15PIFAisAyVydACC+KllKjkJiDU+bNiMJrLkvZuEMShsxxPI6ae6yNCOCAADAAACAAAQAAYAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-fluoro-3-methoxy-N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]benzamide

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

> <PUBCHEM_IUPAC_NAME>
4-fluoro-3-methoxy-N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]benzamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-fluoro-3-methoxy-N-[4-(1-propionylindolin-5-yl)thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20FN3O3S/c1-3-20(27)26-9-8-14-10-13(5-7-18(14)26)17-12-30-22(24-17)25-21(28)15-4-6-16(23)19(11-15)29-2/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
LRYCBIYINTYLJG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
425.120941

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.475903

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

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

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.120941

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  22  8
11  12  8
11  13  8
12  14  8
13  16  8
14  17  8
16  17  8
19  21  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  19  8
7  22  8

$$$$