51317567
  -OEChem-05062404082D

 38 41  0     1  0  0  0  0  0999 V2000
   10.1411   -1.4037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -0.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    0.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    1.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    1.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289    0.4010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4629   -1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7248   -0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    0.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -0.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920    0.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523   -0.9913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508   -1.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9304   -2.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7274   -2.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489    1.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289    2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7089    1.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3338    0.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -0.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293   -0.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448   -0.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -1.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    0.9955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -1.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -0.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51317567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgQIAAAADCjF3gSywbMIAAiuAyVyVACDBIQhmhBY2Di4dJgIYKLgkbGUIAhghgDoyAcQAAAOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-benzotriazolyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4<I>H</I>-thieno[3,2-c]pyridin-5-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzotriazol-1-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N4OS/c1-11-12-7-9-22-15(12)6-8-19(11)16(21)10-20-14-5-3-2-4-13(14)17-18-20/h2-5,7,9,11H,6,8,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IIZZXFYIZNJNIS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
312.10448232

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2=C(CCN1C(=O)CN3C4=CC=CC=C4N=N3)SC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2=C(CCN1C(=O)CN3C4=CC=CC=C4N=N3)SC=C2

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.10448232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  11  8
1  16  8
14  16  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
4  17  8
4  5  8
5  6  8
6  18  8
7  12  3
9  11  8
9  14  8

$$$$