16195022
  -OEChem-05042415052D

 48 50  0     1  0  0  0  0  0999 V2000
    3.8254    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    4.3110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    7.1758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309    3.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6158    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5309    5.1158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743    7.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    5.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309    5.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579    6.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    8.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579    8.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309    4.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9527    8.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0309    4.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465    9.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   10.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    6.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    5.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    6.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    6.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    3.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    3.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.4958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8409    5.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421    8.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624    9.6516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0309    3.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0309    4.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   10.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   10.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 48  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16195022

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABkAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgQQAAAADCjB3gQywbPIEAisAyVyVACD8KBhCjlImDw4ZJgIIKLg0ZGEIAhglADoyAcQAAAOgAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3OS2.ClH/c1-11(2)22-9-8-13-16(10-22)25-18(20-12(3)23)17(13)19-21-14-6-4-5-7-15(14)24-19;/h4-7,11H,8-10H2,1-3H3,(H,20,23);1H

> <PUBCHEM_IUPAC_INCHIKEY>
MYAFHIQUOJWFOY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
407.0892824

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22ClN3OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
408.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1CCC2=C(C1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1CCC2=C(C1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)C.Cl

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.0892824

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  14  8
14  15  8
19  20  8
19  22  8
2  13  8
2  15  8
20  23  8
22  25  8
23  26  8
25  26  8
3  18  8
3  19  8
7  18  8
7  20  8

$$$$