53377409
  -OEChem-05231321252D

 61 64  0     0  0  0  0  0  0999 V2000
    6.1105    0.5219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5267    3.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8803    4.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -0.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -3.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -4.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375    2.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -0.1362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -1.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211    1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    0.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5481    3.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8373    4.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592    2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7878    4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8868    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932    0.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796    1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -3.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -3.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -4.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -5.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9865    0.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7749    0.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820    1.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    0.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    3.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    2.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7373    5.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3406    6.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5587    5.9135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5952    3.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3772    4.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    5.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0794    5.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975    5.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942    4.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    1.8715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682   -1.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069   -3.0199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -1.8787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -4.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -4.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -4.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -4.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9124   -6.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310   -5.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4 26  2  0  0  0  0
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  5 33  1  0  0  0  0
  6 31  1  0  0  0  0
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  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
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  8 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
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 12 14  1  0  0  0  0
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 14 39  1  0  0  0  0
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 15 40  1  0  0  0  0
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 17 21  1  0  0  0  0
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 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53377409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
720

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQQAAAADEzF3gaz35PIFAisAyVyfACC+KllKjkJiDU+bNiMJ7LkvZuMMShtxxfI6ae66NyOCAADCAACAAAQAAYQAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl 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 tert-butyl ester

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl 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 tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27N3O5S/c1-25(2,3)33-24(30)28-9-8-16-10-15(6-7-21(16)28)20-14-34-23(26-20)27-22(29)17-11-18(31-4)13-19(12-17)32-5/h6-7,10-14H,8-9H2,1-5H3,(H,26,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
HFYBZADQDPZWOW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
481.167142

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
481.56398

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

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
481.167142

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  24  8
1  25  8
12  13  8
12  14  8
13  15  8
14  18  8
15  19  8
18  19  8
23  24  8
27  28  8
27  29  8
28  31  8
29  30  8
30  32  8
31  32  8
8  23  8
8  25  8

$$$$