4911
 OpenBabel05082101102D

 38 38  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    3.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0600    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  6  1  0  0  0  0
  1 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4911

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
374

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQASAAADADB2AQyCYIAAgKIAiDSCHBCABAkAAAIiBkICMgIJjKAFRCEcQAkwAGImYeIyCCOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(dipropylsulfamoyl)benzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(dipropylsulfamoyl)benzoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(dipropylsulfamoyl)benzoic acid

>  <PUBCHEM_IUPAC_NAME>
4-(dipropylsulfamoyl)benzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(dipropylsulfamoyl)benzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(dipropylsulfamoyl)benzoic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)

>  <PUBCHEM_IUPAC_INCHIKEY>
DBABZHXKTCFAPX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.2

>  <PUBCHEM_EXACT_MASS>
285.103479

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H19NO4S

>  <PUBCHEM_MOLECULAR_WEIGHT>
285.36

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
83.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.103479

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$
