24892673
  -OEChem-05052406072D

 54 56  0     0  0  0  0  0  0999 V2000
    8.1424   -0.9831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -1.9105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    1.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -1.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -2.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -0.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -0.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    2.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7260   -1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260   -2.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260   -1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2260   -2.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2260   -1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7260   -1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0360    0.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8086   -0.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183   -0.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434   -2.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8336   -2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9778    2.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    2.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9160   -3.3134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9160   -0.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5360   -3.3134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5360   -0.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3460   -1.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 23  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 10 38  1  0  0  0  0
 11 20  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 30  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 31  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24892673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
778

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAFgBwAAAHgQQAAAADADl2AayiYPABAqMAiFSWHDDAIBlCBkIiBkIRMgIIDrg1ZGMIYhglgDoyUcYAQAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[3-(benzenesulfonyl)propanoylamino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[3-(benzenesulfonyl)-1-oxopropyl]amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[3-(benzenesulfonyl)propanoylamino]-3-carbamoyl-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyridine-6-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[3-(benzenesulfonyl)propanoylamino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-aminocarbonyl-2-[3-(phenylsulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-besylpropanoylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O6S2/c1-2-29-20(26)23-10-8-14-15(12-23)30-19(17(14)18(21)25)22-16(24)9-11-31(27,28)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H2,21,25)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
VWNJHDDFUZDFRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
465.10282781

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
465.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)N1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)CCS(=O)(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)N1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)CCS(=O)(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
173

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.10282781

> <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>
1  15  8
1  18  8
12  15  8
12  17  8
17  18  8
24  26  8
24  27  8
26  28  8
27  29  8
28  31  8
29  31  8

$$$$