68855333
  -OEChem-04242409332D

 53 56  0     0  0  0  0  0  0999 V2000
    2.0000   -2.4817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    9.3421    1.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9066   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5803    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -2.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -1.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161   -0.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0182    2.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2451    3.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3982    3.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0321    3.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7098   -4.3261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5803    4.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
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  5 18  2  0  0  0  0
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 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68855333

> <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+btoKZvrht7uXMYhmwBn46ce82bOegAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O2-tert-butyl O4-methyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2,4-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]indole-2,4-dicarboxylic acid O2-tert-butyl ester O4-methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>O</I>-<I>tert</I>-butyl 4-<I>O</I>-methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
2-O-tert-butyl 4-O-methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,4-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O2-tert-butyl O4-methyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,4-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2,4-dicarboxylic acid O2-tert-butyl ester O4-methyl ester

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

> <PUBCHEM_IUPAC_INCHIKEY>
LOSAFYCEFSLEDZ-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(C=CC=C2N1CC3=NOC(=C3)C4=CC=C(S4)Cl)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)C1=CC2=C(C=CC=C2N1CC3=NOC(=C3)C4=CC=C(S4)Cl)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  17  8
11  14  8
12  14  8
12  16  8
16  23  8
17  24  8
19  25  8
2  28  8
2  32  8
23  24  8
25  27  8
28  29  8
29  31  8
31  32  8
4  27  8
4  9  8
8  10  8
8  11  8
9  19  8

$$$$