68856360
  -OEChem-04252402452D

 51 55  0     0  0  0  0  0  0999 V2000
    2.0000   -2.4637    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -2.3674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421   -0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -3.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421    2.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421    1.3514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -0.3194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -2.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5692   -1.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585    1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014   -2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066   -1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -3.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -2.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    4.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    4.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    3.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    2.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    4.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    2.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    1.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171    2.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171    3.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9621    1.3514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -1.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161   -0.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    1.8794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -1.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    2.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -0.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    1.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -1.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -4.4859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -4.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 41  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68856360

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
608

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgYcAAAADA7B3iQwxfN+EAitA6VyVgCDgKAnLzB6+Dm+btoIZvrhl7OUMYhmwBnoyce8iYCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21ClN4O2S/c23-21-9-8-20(30-21)19-13-16(25-29-19)14-27-17-7-3-2-6-15(17)12-18(27)22(28)24-26-10-4-1-5-11-26/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
RSXSRVXKYGLLOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
440.1073748

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21ClN4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
440.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_CACTVS_TPSA>
91.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.1073748

> <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
16  17  8
16  20  8
17  19  8
17  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  8  8
7  14  8
7  16  8
8  21  8

$$$$