68856718
  -OEChem-05132401462D

 50 54  0     0  0  0  0  0  0999 V2000
    2.0000   -2.7322    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -2.6358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421   -0.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -3.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3123    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4463   -0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014   -2.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066   -2.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    1.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    1.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171    2.4165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171    3.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    3.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    2.4165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5321    4.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9518   -2.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4511    1.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0433   -0.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    1.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -1.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -4.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -4.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
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  6 14  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
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  9 21  2  0  0  0  0
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 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 19 43  1  0  0  0  0
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 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68856718

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgYcAAAADA7B3iQwxfP+EAitA6VyVgCDgKAnLzB6+Lm+btoIZvrhl7OUMYhm0Bnoyce8iYCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-piperazin-1-yl-indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-N-(1-piperazinyl)-2-indolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-<I>N</I>-piperazin-1-ylindole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-piperazin-1-ylindole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-piperazin-1-yl-indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-piperazino-indole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20ClN5O2S/c22-20-6-5-19(30-20)18-12-15(25-29-18)13-27-16-4-2-1-3-14(16)11-17(27)21(28)24-26-9-7-23-8-10-26/h1-6,11-12,23H,7-10,13H2,(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
AYAYHKUTXQHYBS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
441.1026238

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20ClN5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
441.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.1026238

> <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>
14  19  8
15  16  8
15  20  8
16  19  8
16  22  8
2  27  8
2  30  8
20  23  8
21  25  8
22  24  8
23  24  8
25  26  8
27  28  8
28  29  8
29  30  8
4  26  8
4  9  8
6  14  8
6  15  8
9  21  8

$$$$