60159183
  -OEChem-04252400032D

 37 39  0     0  0  0  0  0  0999 V2000
    3.5827   -3.6194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702    0.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    2.3626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   -0.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676   -1.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -0.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894   -0.9738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    4.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381    3.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702    3.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381    0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381   -0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894   -1.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827   -2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -4.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7027    4.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    4.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261    4.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    3.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    3.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    4.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    2.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261    2.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    2.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    2.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261    1.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    0.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502   -0.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487   -0.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -2.5465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -4.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159183

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
337

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAAAB4AAAHgQIAAAACADF0wSxEYcAAAiuACNyMACTAIIgiBBciDkoBJgIIKqg0RGEAABgjgCoiAYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-piperidyl)-3-[5-(2-thienyl)tetrazol-2-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1-piperidinyl)-3-(5-thiophen-2-yl-2-tetrazolyl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-piperidin-1-yl-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-piperidin-1-yl-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-piperidin-1-yl-3-(5-thiophen-2-yl-1,2,3,4-tetrazol-2-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-piperidino-3-[5-(2-thienyl)tetrazol-2-yl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17N5OS/c19-12(17-7-2-1-3-8-17)6-9-18-15-13(14-16-18)11-5-4-10-20-11/h4-5,10H,1-3,6-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
BVBOQMQOBZKJTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
291.11538136

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
291.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C(=O)CCN2N=C(N=N2)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C(=O)CCN2N=C(N=N2)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
92.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.11538136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1  17  8
1  20  8
17  18  8
18  19  8
19  20  8
4  5  8
4  6  8
5  16  8
6  7  8
7  16  8

$$$$