3342298
  -OEChem-10051721213D

 48 50  0     0  0  0  0  0  0999 V2000
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    6.0558   -1.0817    1.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -1.6177   -1.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    0.9809   -1.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    2.2155    0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    0.1226   -2.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445    1.6511    0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    0.1616   -1.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -0.6663    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    0.4843    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -1.9924    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -0.3796    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845    0.1302    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468   -2.1930    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883   -0.7716   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.2847   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    0.7443   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    1.9443    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098    0.8677   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    2.0677    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    1.5294    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    0.5298    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -0.6872    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0998    0.6551   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -1.8169    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8885   -0.4747   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920   -1.7108   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.6410    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    1.4584    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -2.8492    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -1.9781    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905   -0.2890    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -1.1738    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    0.9175    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4395    0.0465    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -2.3421    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   -3.0854    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    1.0016   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    0.2229   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    2.3629    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    0.4576   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    2.5826    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381    1.0729   -3.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -0.7916    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
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 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08490

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ROSNVSQTEGHUKU-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
ONC(=O)C1(CS(=O)(=O)C2=CC=C(OC3=CC=C(Cl)C=C3)C=C2)CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)

> <INCHI_KEY>
ROSNVSQTEGHUKU-UHFFFAOYSA-N

> <FORMULA>
C19H20ClNO6S

> <MOLECULAR_WEIGHT>
425.883

> <EXACT_MASS>
425.069985774

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014763119558471708

> <JCHEM_AVERAGE_POLARIZABILITY>
41.111263929497426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(4-chlorophenoxy)benzenesulfonyl]methyl}-N-hydroxyoxane-4-carboxamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.2514313883333323

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.91531907075402

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.824362526384691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.566022972087861

> <JCHEM_POLAR_SURFACE_AREA>
101.93000000000002

> <JCHEM_REFRACTIVITY>
104.01979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$