51233630
  -OEChem-04262404532D

 43 46  0     0  0  0  0  0  0999 V2000
    9.5912    3.8351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.1366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.9413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.7460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    1.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    3.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9306    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969    3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    2.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    1.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142    0.8354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    1.6153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    0.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -0.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    0.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1895    3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963    2.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8647    1.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2878    4.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3634    2.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51233630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgQIAAAADAjF3gSwwbMIAAiuAyVyVACDBIQhmhBY2Di4dJgIYKLgkbGUIAhghgDoyAcQAAAIAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzotriazol-1-yl)-1-[4-(3-thienylmethyl)piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-benzotriazolyl)-1-[4-(3-thiophenylmethyl)-1-piperazinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(benzotriazol-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
2-(benzotriazol-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(benzotriazol-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzotriazol-1-yl)-1-[4-(3-thenyl)piperazino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N5OS/c23-17(12-22-16-4-2-1-3-15(16)18-19-22)21-8-6-20(7-9-21)11-14-5-10-24-13-14/h1-5,10,13H,6-9,11-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
SZDDONJRRRYLJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
341.13103142

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
341.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.13103142

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  18  8
1  20  8
15  16  8
15  18  8
16  20  8
17  19  8
17  21  8
19  22  8
21  23  8
22  24  8
23  24  8
5  17  8
5  6  8
6  7  8
7  19  8

$$$$