53377409
  -OEChem-04252422202D

 61 64  0     0  0  0  0  0  0999 V2000
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    4.6215    0.5532    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
    2.4067    3.3983    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
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    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
    3.8080    2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9836    3.9983    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
    3.9890    4.1028    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
    2.0000    4.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9865   -0.4867    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
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   12.5587   -5.9135    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
   13.7373   -5.5282    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
   14.3772   -4.2670    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
   11.6942   -4.4917    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
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    1.4336    4.0597    0.0000 H   0  0  0  0  0  0  0  0  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_MARKUP>
<I>tert</I>-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate

> <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>
481.16714214

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
481.6

> <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>
481.16714214

> <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>
-1

> <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

$$$$