4293405
  -OEChem-05052418212D

 41 42  0     0  0  0  0  0  0999 V2000
    7.1962    5.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  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 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4293405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgRQAAABrAiF2AKyyYLABAqIAiXSWHDCAAAlChQIiBkAbOgIJjrgtZmEMYhm1AHo69eYyCCOAAEAAAACAAAAAgAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[3-(4-bromophenyl)sulfonyl-1-oxopropyl]amino]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-brosylpropanoylamino)benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16BrNO5S/c1-24-17(21)14-4-2-3-5-15(14)19-16(20)10-11-25(22,23)13-8-6-12(18)7-9-13/h2-9H,10-11H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
NUBQOILMKZCPGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
424.99326

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16BrNO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=CC=C1NC(=O)CCS(=O)(=O)C2=CC=C(C=C2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=CC=C1NC(=O)CCS(=O)(=O)C2=CC=C(C=C2)Br

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.99326

> <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  13  8
11  14  8
13  17  8
14  18  8
15  16  8
15  20  8
16  21  8
17  19  8
18  19  8
20  22  8
21  23  8
22  23  8

$$$$