16274
  -OEChem-05132412062D

 37 38  0     1  0  0  0  0  0999 V2000
    3.4022    1.2879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9323   -0.7363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.7604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -1.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -1.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -1.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    0.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984   -0.2363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    1.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984    0.7637    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6644    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5304    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3964    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5304   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984    1.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629    1.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2659    1.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    0.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353   -0.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    1.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7064    0.7268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9334    1.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0864    1.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9104   -0.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5304   -0.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504   -0.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796   -1.3909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    1.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  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 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABkAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHAYQQAAADQrBUCQzwYLAAAKAACRCQHDCABAhBwAAiJwIZoiIICLBkpGEIAhgkALIyCcQAAAIAAYAAEIAAYAADAAAhAADAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-chloro-3-isobutyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-chloro-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-chloro-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2<I>H</I>-1&lambda;<SUP>6</SUP>,2,4-benzothiadiazine-7-sulfonamide

> <PUBCHEM_IUPAC_NAME>
6-chloro-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-chloranyl-3-(2-methylpropyl)-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-chloro-3-isobutyl-1,1-diketo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
HGBFRHCDYZJRAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
353.0270760

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16ClN3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
353.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.0270760

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  12  3
14  15  8
14  18  8
15  19  8
18  20  8
19  21  8
20  21  8

$$$$