4129284
  -OEChem-04182409132D

 35 36  0     0  0  0  0  0  0999 V2000
    4.6906   -1.4278    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.3043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567    0.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246   -0.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1906   -2.2938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1906   -0.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -1.4278    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7818    2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6906   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906   -2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    2.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    2.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    2.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    2.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    1.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -2.8307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006   -2.8307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 14  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
4129284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABEAAAAAAAAAAAAAAAAAAAAAAAwAAAABAAAAAABAAAAHAYUQAAACArBUCQxwYJQQAKhACZiZ3DCABEgBwAoiBgwZooIICKBk5GAIARgkAAIyAcQAAAAAABAACAAAIAAAIAAQAABAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-5-nitro-<I>N</I>-(3,4,5,6-tetrahydro-2<I>H</I>-azepin-7-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14ClN3O4S/c13-10-6-5-9(16(17)18)8-11(10)21(19,20)15-12-4-2-1-3-7-14-12/h5-6,8H,1-4,7H2,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
JOZJTLOULKCKND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
331.0393548

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14ClN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
331.78

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(=NCC1)NS(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(=NCC1)NS(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.0393548

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$