68560299
  -OEChem-05092420522D

 53 56  0     0  0  0  0  0  0999 V2000
    2.4738   -3.8372    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -3.1957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -2.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    0.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.4344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288   -2.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9939    2.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7972   -1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -3.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9696   -1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1339   -0.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    2.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    2.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    4.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8230    3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0360    2.9342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2629    3.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160    4.0081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6839    3.0081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0611    0.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -0.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   -0.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -1.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6900    1.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  2  0  0  0  0
  6 27  1  0  0  0  0
  6 32  1  0  0  0  0
  7 27  2  0  0  0  0
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  8 13  1  0  0  0  0
  9 19  2  0  0  0  0
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 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
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 16 24  2  0  0  0  0
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 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
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 25 26  2  0  0  0  0
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 29 30  1  0  0  0  0
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 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68560299

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB/gAAHgYEAAAADE7B3iYyzfMcFAitA6TyTgSDgKAnLzBo2Dm+btoKZvrht7uXMYhmwBn46ce82eOeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O2-tert-butyl O5-methyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2,5-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]indole-2,5-dicarboxylic acid O2-tert-butyl ester O5-methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>O</I>-<I>tert</I>-butyl 5-<I>O</I>-methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
2-O-tert-butyl 5-O-methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O2-tert-butyl O5-methyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2,5-dicarboxylic acid O2-tert-butyl ester O5-methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21ClN2O5S/c1-23(2,3)30-22(28)17-10-14-9-13(21(27)29-4)5-6-16(14)26(17)12-15-11-18(31-25-15)19-7-8-20(24)32-19/h5-11H,12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
RNQMFHCNUFEVSQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
472.0859706

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21ClN2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
472.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)C1=CC2=C(N1CC3=NOC(=C3)C4=CC=C(S4)Cl)C=CC(=C2)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)C1=CC2=C(N1CC3=NOC(=C3)C4=CC=C(S4)Cl)C=CC(=C2)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.0859706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  12  8
10  16  8
11  15  8
12  15  8
12  18  8
16  24  8
18  20  8
19  25  8
2  28  8
2  31  8
20  24  8
25  26  8
28  29  8
29  30  8
30  31  8
4  26  8
4  9  8
8  10  8
8  11  8
9  19  8

$$$$