56642827
  -OEChem-04242413092D

 47 48  0     0  0  0  0  0  0999 V2000
    7.4040    4.8011    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.0369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    8.0075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    6.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    7.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962    8.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394    9.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    8.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    8.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   10.1022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    9.2378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040    4.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABkAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHAQQQAAADAiFWASzwYPAAAqkAiZiYHDDAZAhChBJiBgoZJgIIKLgmZGEIAhgkADoyAcQgAAOAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(dimethylamino)phenyl]-N'-(2-thienylsulfonyl)benzamidine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(dimethylamino)phenyl]-N'-thiophen-2-ylsulfonylbenzenecarboximidamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(dimethylamino)phenyl]-<I>N</I>&apos;-thiophen-2-ylsulfonylbenzenecarboximidamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[4-(dimethylamino)phenyl]-N'-thiophen-2-ylsulfonylbenzenecarboximidamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(dimethylamino)phenyl]-N'-thiophen-2-ylsulfonyl-benzenecarboximidamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(dimethylamino)phenyl]-N'-(2-thienylsulfonyl)benzamidine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O2S2.ClH/c1-22(2)17-12-10-16(11-13-17)20-19(15-7-4-3-5-8-15)21-26(23,24)18-9-6-14-25-18;/h3-14H,1-2H3,(H,20,21);1H

> <PUBCHEM_IUPAC_INCHIKEY>
FSZDCOBTSAIRBU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
421.0685469

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20ClN3O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
422.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)NC(=NS(=O)(=O)C2=CC=CS2)C3=CC=CC=C3.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)N/C(=N\S(=O)(=O)C2=CC=CS2)/C3=CC=CC=C3.Cl

> <PUBCHEM_CACTVS_TPSA>
98.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.0685469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
10  14  8
10  15  8
12  14  8
13  15  8
16  19  8
16  20  8
19  22  8
20  23  8
21  24  8
22  25  8
23  25  8
24  26  8
26  27  8
3  21  8
3  27  8
9  12  8
9  13  8

$$$$