29393
 OpenBabel05082101102D

 41 41  0  0  0  0  0  0  0  0999 V2000
    4.5981   -2.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6550    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 11  1  0  0  0  0
  1 19  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 23  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END
>  <PUBCHEM_COMPOUND_CID>
29393

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
493

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQUQAAACAjBUAQywYMQQAKBACRCQ3DCABAhAgAgiBgIdIoIYCLA0dGUIAxggIDIyAcQAAAAAAQAACQAACAACAAASAAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(dipropylamino)-3,5-dinitro-benzenesulfonamide

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(dipropylamino)-3,5-dinitrobenzenesulfonamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(dipropylamino)-3,5-dinitrobenzenesulfonamide

>  <PUBCHEM_IUPAC_NAME>
4-(dipropylamino)-3,5-dinitrobenzenesulfonamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(dipropylamino)-3,5-dinitro-benzenesulfonamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(dipropylamino)-3,5-dinitro-benzenesulfonamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)

>  <PUBCHEM_IUPAC_INCHIKEY>
UNAHYJYOSSSJHH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
346.094705

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18N4O6S

>  <PUBCHEM_MOLECULAR_WEIGHT>
346.36

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
163

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.094705

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
14  17  8
14  18  8
17  20  8
18  21  8
19  20  8
19  21  8

$$$$
