53377444
  -OEChem-05241300332D

 52 55  0     0  0  0  0  0  0999 V2000
    6.1105    0.9972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5267    4.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8803    4.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -4.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375    3.1383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887    0.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -0.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375    1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5481    4.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105    0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8373    5.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -1.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -2.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -3.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -5.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9865    0.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7749    1.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820    1.9189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820    2.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    0.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    3.9536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    3.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    2.3468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682   -1.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4266    5.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0299    5.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2480    5.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -1.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069   -2.5447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -4.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982   -4.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -5.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310   -5.4978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -3.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -4.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -4.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  2  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  1  0  0  0  0
  5 31  1  0  0  0  0
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 10 33  1  0  0  0  0
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 26 27  2  0  0  0  0
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 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377444

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQQAAAADAzF3gaz35PIFAisAyVyfACC+KllKjkJiDU+bNiMJ7LkvZuEMShtxxfI6ae66NyOCAADCAACAAAQAAYQAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-[2-[(3,5-dimethoxybenzoyl)amino]thiazol-4-yl]indoline-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-4-thiazolyl]-2,3-dihydroindole-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 5-[2-[(3,5-dimethoxyphenyl)carbonylamino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-[(3,5-dimethoxybenzoyl)amino]thiazol-4-yl]indoline-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O5S/c1-28-16-9-15(10-17(11-16)29-2)20(26)24-21-23-18(12-31-21)13-4-5-19-14(8-13)6-7-25(19)22(27)30-3/h4-5,8-12H,6-7H2,1-3H3,(H,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
KWSPRHHPERYLPT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
439.120192

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
439.48424

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)N(CC4)C(=O)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)N(CC4)C(=O)OC)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.120192

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  20  8
1  21  8
11  13  8
11  14  8
13  15  8
14  16  8
15  17  8
16  17  8
19  20  8
23  25  8
23  26  8
25  28  8
26  27  8
27  29  8
28  29  8
8  19  8
8  21  8

$$$$