22394365
  -OEChem-04262420062D

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    2.0000   -1.4332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -1.3368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -2.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421    2.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421    0.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585    0.7112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -1.9614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5692   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014   -0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066   -0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -1.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -2.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -0.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    0.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    2.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    3.1359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    0.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    2.9909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    2.9909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -0.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382    2.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    1.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    1.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -3.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0321    2.9189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -3.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 40  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
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 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
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 18 34  1  0  0  0  0
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 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
22394365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABEAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB/gAAHgYECAAADA7B3iQyzfMcEgitA6TyTgSDgKAnLzBo2Dm+btoKZvrhl7OUcYhmwBn42ce82eOeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15ClN2O3S/c1-2-11-3-4-14-12(7-11)8-15(19(23)24)22(14)10-13-9-16(25-21-13)17-5-6-18(20)26-17/h3-9H,2,10H2,1H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
WRJHPQLDQWCVCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
386.0491912

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
386.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC2=C(C=C1)N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC=C(S4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC2=C(C=C1)N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC=C(S4)Cl

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.0491912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  12  8
13  14  8
14  16  8
15  16  8
17  20  8
2  23  8
2  26  8
20  21  8
23  24  8
24  25  8
25  26  8
3  21  8
3  7  8
6  11  8
6  8  8
7  17  8
8  15  8
8  9  8
9  12  8
9  13  8

$$$$