5111
  -OEChem-10051719473D

 48 50  0     0  0  0  0  0  0999 V2000
   -6.7153    2.6932   -0.3384 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   -1.5113   -0.9308 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   -0.1352    1.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -2.4883   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4526   -2.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    3.2709   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    4.2253    0.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -1.9417    0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    2.9231    0.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.1145   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643    0.3930   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    0.1891    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    1.1393   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -0.3807    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -0.5724    1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -1.6397   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    2.5543   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -1.2016   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -2.1773    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -1.3031   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -2.2790    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -1.8417    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -0.8483    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079    0.4155    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154   -1.0488   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324    1.5164    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1398    0.0523   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984    1.3349   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    1.4499   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    0.1758   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609   -0.0885    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    1.2209    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    1.0948   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    0.9786   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442   -0.0318    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -1.4559    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567   -1.6585    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051   -0.3434    3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -0.7886   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -2.5290    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    2.4085    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -0.9773   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -2.7002    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    4.0497    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    0.5810    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602   -2.0468   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772    2.5097    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1238   -0.1045   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 44  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 17  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 13  1  0  0  0  0
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 11 29  1  0  0  0  0
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 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
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 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
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 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02049

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ONC(=O)CC1(CCOCC1)S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1

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

> <INCHI_KEY>
QOPFTBAEAJQKSY-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>
-0.012773057215324783

> <JCHEM_AVERAGE_POLARIZABILITY>
40.74976067352652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[4-(4-chlorophenoxy)benzenesulfonyl]oxan-4-yl}-N-hydroxyacetamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.164280384333332

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.23959488751288

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.888122142691003

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5662784400477925

> <JCHEM_POLAR_SURFACE_AREA>
101.92999999999999

> <JCHEM_REFRACTIVITY>
103.59410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$