11452716
 Wcorina  10100417203D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 49 50  0     1  0  0  0  0  0999 V2000
   -0.2445    1.8501    0.2221 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -0.5649   -0.3069 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460    0.1780    0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -1.8152    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -2.4033   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -3.4276   -2.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3983   -1.4947   -5.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0756   -4.1198  -10.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    0.4337   -0.6365 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.5750   -2.0424   -2.6261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    0.0724   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.1337   -1.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4094    1.8743   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483    2.3066    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   -0.6689    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -0.4630   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -1.6079   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -0.8430   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    0.1077   -2.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979   -2.0140   -2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566   -0.1082   -3.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.2347   -3.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -1.2800   -4.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292   -2.7234   -6.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212   -2.7833   -7.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5528   -2.8312   -8.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447   -2.8911   -9.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    0.3633   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    2.1057   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    2.4086   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105    3.3861    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    1.8020    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    0.0632   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -0.3044    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997   -1.7373    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -0.4931    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -1.5292   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -0.3045    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -1.4062   -3.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.0199   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -2.7570   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    0.6348   -3.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982   -3.1497   -4.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -3.6423   -3.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   -3.5605   -5.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683   -2.7791   -6.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4057   -2.8355   -9.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0755   -2.0540  -10.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5645   -4.2276  -11.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  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 18  1  0  0  0  0
  5 17  2  0  0  0  0
  6 10  1  0  0  0  0
  6 44  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  3  0  0  0  0
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 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11452716

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
683

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgQUSAAADCzl0AayB4JQBgrIECFSEHBCCBAgIBAoiBmOCIgMdjKksTqWOCCk0BGoqAeAQAAIAIAAAAAAAAABAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-2,2-dimethyl-thiomorpholine-3-carbohydroxamic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-N-hydroxy-4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-2,2-dimethyl-3-thiomorpholinecarboxamide

> <PUBCHEM_IUPAC_NAME>
(3S)-N-hydroxy-4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-2,2-dimethyl-N-oxidanyl-4-[4-(4-oxidanylbut-2-ynoxy)phenyl]sulfonyl-thiomorpholine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-2,2-dimethyl-thiomorpholine-3-carbohydroxamic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MAVDNGWEBZTACC-HNNXBMFYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
414.091928

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.49638

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OCC#CCO)C(=O)NO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OCC#CCO)C(=O)NO)C

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.091928

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  17  5
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$