68562116
  -OEChem-04192417252D

 47 50  0     0  0  0  0  0  0999 V2000
    2.8838   -1.7317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -1.6353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296   -2.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    0.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948   -2.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852   -1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905   -1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3853   -2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981   -2.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356   -1.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    2.6115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796   -0.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160    2.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133   -3.7538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936   -3.5761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 25  1  0  0  0  0
  2 30  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
  6 20  2  0  0  0  0
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 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
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 25 28  2  0  0  0  0
 26 39  1  0  0  0  0
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 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68562116

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB/gAAHgYECAAADB7h3iYyzfMcFgitA6TyTgSDgKAnLzBo2Dm+btoKZvrht7uWcYhmwBn4+ce82eOeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-isopropoxycarbonyl-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-5-[oxo(propan-2-yloxy)methyl]-2-indolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-propan-2-yloxycarbonylindole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-propan-2-yloxycarbonylindole-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-propan-2-yloxycarbonyl-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-isopropoxycarbonyl-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17ClN2O5S/c1-11(2)28-21(27)12-3-4-15-13(7-12)8-16(20(25)26)24(15)10-14-9-17(29-23-14)18-5-6-19(22)30-18/h3-9,11H,10H2,1-2H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
RXJSZFDMGBRIOJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
444.0546705

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17ClN2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
444.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC=C(S4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC=C(S4)Cl

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.0546705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  11  8
10  15  8
11  14  8
11  16  8
13  14  8
15  19  8
16  18  8
17  21  8
18  19  8
2  25  8
2  30  8
21  23  8
25  28  8
28  29  8
29  30  8
4  23  8
4  9  8
8  10  8
8  13  8
9  17  8

$$$$