22394485
  -OEChem-05102421222D

 51 54  0     0  0  0  0  0  0999 V2000
    7.1828   -4.5672    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -2.7878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125   -0.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    4.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    2.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    1.9525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110    0.5437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2619    2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    3.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447   -1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543   -2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685   -2.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657   -3.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879   -3.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693    1.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083    1.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    4.1513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -1.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -1.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4631    3.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -0.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    4.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2049   -2.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0272   -3.8574    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
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  3 16  2  0  0  0  0
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  4 27  1  0  0  0  0
  5 25  1  0  0  0  0
  5 49  1  0  0  0  0
  6 25  2  0  0  0  0
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  7 15  1  0  0  0  0
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 21 24  2  0  0  0  0
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 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 24 47  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
22394485

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB/gAAHgYUCAAADg7B3iQyzfPcEgitA6XyXgSDgKAnPzBo2Dm+ftoKZvrhl7OUcYhm1Bn42ce82aOeAAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-(2,2-dimethylpropanoylamino)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-7-[(2,2-dimethyl-1-oxopropyl)amino]-2-indolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-(2,2-dimethylpropanoylamino)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-(2,2-dimethylpropanoylamino)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-(2,2-dimethylpropanoylamino)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-(pivaloylamino)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20ClN3O4S/c1-22(2,3)21(29)24-14-6-4-5-12-9-15(20(27)28)26(19(12)14)11-13-10-16(30-25-13)17-7-8-18(23)31-17/h4-10H,11H2,1-3H3,(H,24,29)(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
LANMPSGPVZJQMW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
457.0863050

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20ClN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
457.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)NC1=CC=CC2=C1N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC=C(S4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)NC1=CC=CC2=C1N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC=C(S4)Cl

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.0863050

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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
11  13  8
12  17  8
12  21  8
13  22  8
14  17  8
2  28  8
2  31  8
21  24  8
22  24  8
23  26  8
26  27  8
28  29  8
29  30  8
30  31  8
4  27  8
4  9  8
7  11  8
7  14  8
9  23  8

$$$$