446600
  -OEChem-01122014413D

 41 42  0     1  0  0  0  0  0999 V2000
    2.4109    0.7510   -0.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -2.5999   -0.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    0.0155   -0.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -2.5842    1.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    3.3200   -0.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458    1.1708    1.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    1.4605    1.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -0.4143    0.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.0206    0.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427   -1.4280    0.2345 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6396   -0.2079   -0.5430 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6300   -1.6069    0.0934 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7917    1.0245   -0.2080 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8987   -0.2927    0.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1735    2.2346   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    0.3394    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513    0.5982    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937    0.1309    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829    0.1800    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -0.3379   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5499   -0.2593    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -0.7771   -1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016   -0.7378   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188   -1.3420    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -0.4224   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -1.9875   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    1.3020    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -0.0042    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242    2.0403   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    2.5277   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -1.0027   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -3.3577    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    0.2434    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -2.6677    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    3.0454   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   -0.7244   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    0.5449    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -0.3505   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4959   -0.2295    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510   -1.1416   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4104   -1.0781   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  0  0  0  0
  4 12  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04295

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N([H])C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m1/s1

> <INCHI_KEY>
JSBCZGSPFATCOV-BZNQNGANSA-N

> <FORMULA>
C14H18N2O7

> <MOLECULAR_WEIGHT>
326.3019

> <EXACT_MASS>
326.11140094

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00043182734949997364

> <JCHEM_AVERAGE_POLARIZABILITY>
31.674497423476456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-benzoyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-1.7113372013333334

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.49757217247722

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.368605031861062

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980249905109826

> <JCHEM_POLAR_SURFACE_AREA>
148.35

> <JCHEM_REFRACTIVITY>
75.93780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-(3-iodobenzyl)glutathione

> <JCHEM_VEBER_RULE>
0

$$$$