446801
  -OEChem-11151917413D

 34 34  0     1  0  0  0  0  0999 V2000
    0.8775    0.8154   -0.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460   -2.3251   -0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    0.3313    0.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -2.7280    0.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    3.4524   -0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    0.6755    1.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657    0.7324    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -0.5711   -0.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -0.3624   -0.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -1.3051    0.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1822    0.0621   -0.2709 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2572   -1.5769   -0.1750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1734    1.1514    0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3641   -0.3872    0.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5446    2.5111   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -0.0197    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    0.0322   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005   -0.4881   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -1.3738    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228    0.0263   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -1.8031   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    1.2583    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -0.2692    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    2.4847   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    2.8544   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -1.0482   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -3.1801   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    0.4018    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -2.8700    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    3.1340   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -0.9437   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5992   -0.2807   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866    0.0053   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4886   -1.5688   -1.2034 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 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  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 26  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03218

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
UQKBNLXZEGBQAF-JAJWTYFOSA-N

> <FORMULA>
C9H16N2O7

> <MOLECULAR_WEIGHT>
264.2325

> <EXACT_MASS>
264.095750876

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.925864489986402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-3.5655116396666666

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.485000411372186

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.332492439823897

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980249905107754

> <JCHEM_POLAR_SURFACE_AREA>
148.35

> <JCHEM_REFRACTIVITY>
55.26729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$