2998182
  -OEChem-05042407462D

 54 57  0     0  0  0  0  0  0999 V2000
    4.5981   -0.4807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.5193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1978   -0.5560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260    1.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.2855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -1.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    0.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260   -0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260    0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3931   -1.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3009   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4325    2.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392    2.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5594    1.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0382    2.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037    3.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   -0.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3336   -0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4160   -1.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2652   -2.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8378   -1.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
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  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
  6 29  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 52  1  0  0  0  0
 11 26  2  0  0  0  0
 11 29  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 23  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
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 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
2998182

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWJAAAAwQAAAAAAAAFgB/AAAHgQQQAAACAjF1gSz0bfMEAqsASdydHDD0L1lGrBJ2D04dNiIaLrg3ZGUIYxokALoyWcYAAAAAAQAACAAACAACAAAQAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N,1-triethyl-2-[(4-oxo-1H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N,N,1-triethyl-2-[(4-oxo-1H-thieno[3,2-d]pyrimidin-2-yl)methylthio]-5-benzimidazolesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>,1-triethyl-2-[(4-oxo-1<I>H</I>-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide

> <PUBCHEM_IUPAC_NAME>
N,N,1-triethyl-2-[(4-oxo-1H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N,1-triethyl-2-[(4-oxidanylidene-1H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N,1-triethyl-2-[(4-keto-1H-thieno[3,2-d]pyrimidin-2-yl)methylthio]benzimidazole-5-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O3S3/c1-4-24(5-2)31(27,28)13-7-8-16-15(11-13)22-20(25(16)6-3)30-12-17-21-14-9-10-29-18(14)19(26)23-17/h7-11H,4-6,12H2,1-3H3,(H,21,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ZLNOUYPAJKOEHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
477.09630313

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
477.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=C(C=C2)S(=O)(=O)N(CC)CC)N=C1SCC3=NC(=O)C4=C(N3)C=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=C(C=C2)S(=O)(=O)N(CC)CC)N=C1SCC3=NC(=O)C4=C(N3)C=CS4

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.09630313

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  26  8
10  27  8
11  26  8
11  29  8
12  15  8
12  18  8
13  14  8
13  19  8
14  15  8
18  19  8
27  28  8
27  30  8
28  29  8
3  28  8
3  31  8
30  31  8
8  13  8
8  20  8
9  14  8
9  20  8

$$$$