83944
  -OEChem-03112011303D

 40 41  0     1  0  0  0  0  0999 V2000
    1.4670   -0.3443    0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    1.7097    0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    1.4776   -0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -1.2739   -0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279    3.0013   -0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -3.3496   -0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -2.7427    1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031   -0.2753   -1.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -0.3185    0.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    0.9322   -0.5611 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8321   -0.5425   -0.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7198    1.7133    0.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4326   -1.1169   -0.3396 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3851    0.9940   -0.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3217   -2.4659    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    1.2083    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334    1.0892   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    0.8230    1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    0.5801   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    0.3137    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727    0.1923    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813   -0.5145   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -1.0907   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    1.0455   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -0.6547    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    1.8745    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -1.2087   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    0.9927   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    0.9547   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -1.1829   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    3.4367   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    1.4036   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    0.9156    2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -4.2422    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755    0.5203   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    0.0150    2.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -0.5783    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894   -2.0703    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5399   -1.2057   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4355   -0.4206    0.3586 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 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7 15  2  0  0  0  0
  8 22  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 37  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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00580

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
IPROLSVTVHAQLE-BYNIDDHOSA-N

> <FORMULA>
C14H17NO8

> <MOLECULAR_WEIGHT>
327.2867

> <EXACT_MASS>
327.095416525

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998605350941681

> <JCHEM_AVERAGE_POLARIZABILITY>
30.690097383290436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-1.0404026936666662

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.215867849681164

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1653498551206884

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267614042485

> <JCHEM_POLAR_SURFACE_AREA>
145.55

> <JCHEM_REFRACTIVITY>
74.91369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$