637863
  -OEChem-04252409422D

 27 29  0     1  0  0  0  0  0999 V2000
    5.2619   -0.9746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -1.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.0254    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.3958   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.9746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5836   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -1.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.5886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    0.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    1.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    0.2160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    2.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    1.8817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  6  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637863

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
349

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFixAAAAHAQQQAAACAjBUAQxwYNAAAKAACRCQHDCABAhAgAIiJwIZIiIICLAkZGEIAhgkALIyCcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>S</I>)-2,3,3<I>a</I>,4-tetrahydro-1<I>H</I>-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

> <PUBCHEM_IUPAC_NAME>
(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MNTIJYGEITVWHU-SNVBAGLBSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
224.06194880

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
224.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2NS(=O)(=O)C3=CC=CC=C3N2C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H]2NS(=O)(=O)C3=CC=CC=C3N2C1

> <PUBCHEM_CACTVS_TPSA>
57.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.06194880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8
6  16  6

$$$$