445018
  -OEChem-10051720293D

 50 52  0     1  0  0  0  0  0999 V2000
    2.2222   -0.2516    1.4516 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034   -0.8491    1.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.0304    2.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757   -2.7374   -1.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -3.9158    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986   -4.6692   -0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081    4.9157   -1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -1.1126    0.6442 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3811   -1.4329    0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   -3.3662   -0.7011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -1.7070   -0.6739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3762   -0.5362    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   -1.6863   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -2.0297   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -1.5699    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -3.1083   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    1.2958    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104   -0.4793    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    2.2835    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    1.4954   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    0.6996    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838   -0.6595   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    3.5057    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    2.7176   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    3.7228   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215    1.7127    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824    0.3536   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012    1.5397   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    5.8993   -0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   -1.1663   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -0.3362    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    0.3917    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -0.6834   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725   -2.3827   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -1.5972    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -2.5425    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    2.1331    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    0.7298   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -2.7430   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    0.8458    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826   -1.5790   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385    4.2419    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    2.8814   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362    2.6362    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0679    0.2187   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1010    2.3284   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   -4.8105   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394    6.2086    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    6.7834   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    5.5649   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  4 14  2  0  0  0  0
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 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04140

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC(=O)N(CC2=CC=CC=C2)CN1S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1

> <INCHI_KEY>
SUSMVCKSLVPRCL-QGZVFWFLSA-N

> <FORMULA>
C19H21N3O6S

> <MOLECULAR_WEIGHT>
419.452

> <EXACT_MASS>
419.115106109

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01925387356274575

> <JCHEM_AVERAGE_POLARIZABILITY>
41.096092947575144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-1-benzyl-N-hydroxy-3-(4-methoxybenzenesulfonyl)-6-oxo-1,3-diazinane-4-carboxamide

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.7672273850000005

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.74687480186843

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.707038486764626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838960709991784

> <JCHEM_POLAR_SURFACE_AREA>
116.25000000000003

> <JCHEM_REFRACTIVITY>
103.7419

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$