5327077
  -OEChem-04031911333D

 43 44  0     1  0  0  0  0  0999 V2000
   -0.8019    1.5456   -1.9687 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -1.3408   -1.2666 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    1.5507    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -0.0198   -1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -1.7777    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    2.4505   -0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018    2.9113    0.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    3.0086    2.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970   -0.0470   -2.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -0.9817   -0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -1.2575   -2.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128   -2.6280   -0.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -3.5038   -0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -0.7932    2.3927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    0.2046   -0.3773 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    1.6582    0.3845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4287    0.6206    0.5934 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4774    0.3018    0.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6552   -0.8527    0.9259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7844   -0.7737    0.3926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0416    1.2444   -0.6741 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4449    2.3822   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    2.5908    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    0.4018   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -3.0507    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -3.8444    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    0.5399    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    0.3703    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -1.8208    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -1.0241   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    3.3915   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    2.4999   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -0.9170    2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -1.5560    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    2.9423   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    3.5201    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -0.3509   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    0.6231    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926   -3.8672    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -3.4169    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   -4.8719    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576   -1.6682   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -2.0075   -3.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7 23  1  0  0  0  0
  7 36  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 13 25  2  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 24  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 24  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04788

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@H]1[C@@H](OC(C)=O)[C@@]2([H])O[C@](CS[C@@]2(O)C(=O)N([H])[H])([C@@H]1OP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1

> <INCHI_KEY>
UVAAUIDYGIWLMB-HGNFPZBQSA-N

> <FORMULA>
C11H17N2O11PS

> <MOLECULAR_WEIGHT>
416.298

> <EXACT_MASS>
416.029066598

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.20977806833392

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5R,6R,7S,8R)-6-(acetyloxy)-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-3.8289817682571625

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9883645242951746

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8531402067437502

> <JCHEM_PKA_STRONGEST_BASIC>
8.717465201976024

> <JCHEM_POLAR_SURFACE_AREA>
228.93

> <JCHEM_REFRACTIVITY>
80.57669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfatide

> <JCHEM_VEBER_RULE>
0

$$$$