22394458
  -OEChem-05251316372D

 63 67  0     0  0  0  0  0  0999 V2000
    2.1447    5.1363    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    4.4948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0309    0.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345    4.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -3.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0309   -0.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    0.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    3.5372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309   -1.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -1.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0309   -2.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309   -4.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    3.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    3.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    4.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1509   -1.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9483   -1.4601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5058   -2.9367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5559   -2.1396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5559   -2.9367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232   -4.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135   -3.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7209   -3.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509   -0.8061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -5.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8409   -5.6732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0678   -4.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -3.6502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0361    3.1630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 33  1  0  0  0  0
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  4 10  1  0  0  0  0
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  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 47  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
 10 27  2  0  0  0  0
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 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
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 28 29  1  0  0  0  0
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 29 59  1  0  0  0  0
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 30 60  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
22394458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABEAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgYUCAAADC7B3iQyzfPcEgitA6XyXgCDgKAnLzBo2Lm+btoIZvrh17OUcYhm1hno2ce82eOeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27ClN4O4S/c1-15(2)30-9-7-18(8-10-30)28-25(32)21-12-17-11-16(26(33)34)3-4-20(17)31(21)14-19-13-22(35-29-19)23-5-6-24(27)36-23/h3-6,11-13,15,18H,7-10,14H2,1-2H3,(H,28,32)(H,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
OEACEEHJARIXJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
526.144154

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27ClN4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
527.03498

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.144154

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  27  8
2  33  8
2  36  8
20  22  8
21  23  8
21  25  8
22  23  8
23  26  8
25  29  8
26  28  8
27  30  8
28  29  8
30  31  8
33  34  8
34  35  8
35  36  8
4  10  8
4  31  8
9  20  8
9  21  8

$$$$