3440
 OpenBabel05082101102D

 32 33  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.8644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -3.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3440

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
481

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgYQSAAADA7h2CYwzYLABkKIAqzSyHDCCBAlJwAIiJmObsgOJjrFt7uHeajm0BHY+ceY2SKOBAQAgAICAIAICAEABAQBAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid

>  <PUBCHEM_IUPAC_NAME>
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-2-(2-furfurylamino)-5-sulfamoyl-benzoic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)

>  <PUBCHEM_IUPAC_INCHIKEY>
ZZUFCTLCJUWOSV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
330.00772

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H11ClN2O5S

>  <PUBCHEM_MOLECULAR_WEIGHT>
330.74

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl

>  <PUBCHEM_CACTVS_TPSA>
131

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.00772

>  <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>
10  12  8
10  15  8
11  13  8
11  16  8
12  13  8
15  16  8
17  19  8
19  20  8
20  21  8
3  17  8
3  21  8

$$$$
