16195648
  -OEChem-05062422162D

 46 48  0     1  0  0  0  0  0999 V2000
    5.5794    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    4.1775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7484    3.3114    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    6.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1588    4.6162    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2927    6.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.4822    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6648    4.9822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    7.4818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2927    5.1162    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    5.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    5.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    4.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6947    4.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7484    4.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6947    3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5607    5.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5607    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4267    4.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4267    3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    6.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    5.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    5.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5558    5.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    8.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    7.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5607    5.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5607    2.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9637    3.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5794    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 46  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
  9 39  1  0  0  0  0
 10 20  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 29 45  1  0  0  0  0
M  CHG  2   6  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
16195648

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABkAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAFgB/AAAHgQUAAAADAjB2AQywcPQQAiNAiVSUwCDAIBlChloiBkIZMoIIDrg1ZGEIYhghADoyccYiYCOgAQAQAAEAAAACACAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methyl-2-[(5-nitrobenzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-2-[[(5-nitro-1-benzothiophen-2-yl)-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
6-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-2-[(5-nitro-1-benzothiophen-2-yl)carbonylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyl-2-[(5-nitrobenzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N4O4S2.ClH/c1-21-5-4-11-14(8-21)28-18(15(11)16(19)23)20-17(24)13-7-9-6-10(22(25)26)2-3-12(9)27-13;/h2-3,6-7H,4-5,8H2,1H3,(H2,19,23)(H,20,24);1H

> <PUBCHEM_IUPAC_INCHIKEY>
JQTWZTZSDQPAGP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
452.0379751

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17ClN4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
452.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-].Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-].Cl

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.0379751

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  16  8
13  17  8
17  18  8
2  16  8
2  18  8
22  24  8
23  24  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
3  22  8
3  25  8

$$$$