2471
  -OEChem-05302104142D

 45 46  0     0  0  0  0  0  0999 V2000
    6.7320    2.7601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320    2.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    2.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641   -1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301    0.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -0.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    3.7601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661   -4.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3410   -1.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3410   -1.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911   -1.9395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911   -2.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3410   -3.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3410   -2.8055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -0.8599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350    1.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -3.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -4.6070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030   -4.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    4.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    4.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    3.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    3.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0010   -1.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2471

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQSAAADAzB2AQyz4LABgKIAiTSSHDCCBAlIgAIiJsPbMgOJjLEtZuHeSzk0BHY+Ye87CzOIAAAwCAAMABAAAGAQABgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
MAEIEVLCKWDQJH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
364.10929292

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.10929292

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  12  8
11  15  8
12  13  8
13  17  8
15  16  8
16  17  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$
