51645337
  -OEChem-05082408172D

 41 44  0     1  0  0  0  0  0999 V2000
   10.1411   -1.5547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    1.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    1.4479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1949   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7248   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9304   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7274   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1168    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3338    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5049    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7319    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8849    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -1.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    0.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -1.9012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -0.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  6  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51645337

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgQIAAAADCjF3gSywbMIAAiuAyVyVACDBIQhmhBY2Di4dJgIYKLgkbGUIAhghgDoyAcQgAAOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N4OS/c1-2-14-12-8-10-23-16(12)7-9-20(14)17(22)11-21-15-6-4-3-5-13(15)18-19-21/h3-6,8,10,14H,2,7,9,11H2,1H3/t14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OJNNLNZNISDDLR-CQSZACIVSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
326.12013238

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C2=C(CCN1C(=O)CN3C4=CC=CC=C4N=N3)SC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]1C2=C(CCN1C(=O)CN3C4=CC=CC=C4N=N3)SC=C2

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.12013238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  11  8
1  17  8
14  17  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
4  18  8
4  5  8
5  6  8
6  19  8
7  12  6
8  11  8
8  14  8

$$$$