45904734
  -OEChem-05052414432D

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    2.8660   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9582    3.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3860   -4.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0747    0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
  2 22  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
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  5  6  1  0  0  0  0
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  9 32  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
45904734

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAFgB/AAAHgQYAAAADAjF3gSwwbPIAAiuAyVyVACDBIQhmhBY2Di4dJgIYKLgkbGUIAhglADoyAcQAAAOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N5OS/c27-21(14-26-19-8-4-2-6-17(19)23-24-26)22-16-5-1-3-7-18(16)25-11-9-20-15(13-25)10-12-28-20/h1-8,10,12H,9,11,13-14H2,(H,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
RQSHIKOKXYVZOQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
389.13103142

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC2=C1SC=C2)C3=CC=CC=C3NC(=O)CN4C5=CC=CC=C5N=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC2=C1SC=C2)C3=CC=CC=C3NC(=O)CN4C5=CC=CC=C5N=N4

> <PUBCHEM_CACTVS_TPSA>
91.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.13103142

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  12  8
1  17  8
11  12  8
11  14  8
13  15  8
13  16  8
14  17  8
15  18  8
16  19  8
18  20  8
19  20  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  23  8
5  6  8
6  7  8
7  24  8

$$$$