3033226
  -OEChem-05142412222D

 35 36  0     1  0  0  0  0  0999 V2000
    3.7320   -0.0600    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    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
    7.1962    0.9400    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    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3033226

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQUCAAADACF2ACwAIBQAAqIAiFSEEBCAAAgABAoiAAAAIgIICKgERCAIAAgkAAoiAcAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzhydrylsulfinylethanehydroxamic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(diphenylmethyl)sulfinyl-N-hydroxyacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzhydrylsulfinyl-<I>N</I>-hydroxyacetamide

> <PUBCHEM_IUPAC_NAME>
2-benzhydrylsulfinyl-N-hydroxyacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(diphenylmethyl)sulfinyl-N-oxidanyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzhydrylsulfinylethanehydroxamic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
CGNMLOKEMNBUAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
289.07726451

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
289.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)NO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)NO

> <PUBCHEM_CACTVS_TPSA>
85.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.07726451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  9  3
10  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  18  8
17  19  8
7  10  8
7  12  8
8  11  8
8  13  8

$$$$