14389497
  -OEChem-12222212303D

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   -1.7321   -2.3958   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502    2.0836   -0.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509   -2.0130    0.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    3.1862    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    1.6029    2.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060   -0.6764    0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -1.0181    2.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -2.4886    0.7957 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -2.0108   -0.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    4.1521   -1.1908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -0.2783   -0.7971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3484    0.8732    0.1124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9651   -1.5376   -0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8300    1.0385    0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4739   -1.2114   -0.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3645    1.9381    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -2.2895   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -1.8925   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -2.5737    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -1.7932   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -2.0995   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941    0.6641    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    1.0801    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    1.4062   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    2.2384    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948    2.5645   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    2.9806   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691    0.0166   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074    0.7063    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.3469   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    1.4488   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -0.8610   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181   -1.2786   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    2.2490   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -1.3968    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756    3.7926    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   -1.6708   -2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -2.8863    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -1.4857   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389   -2.1595   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.5171    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    1.0963   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    2.5522    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259    3.1333   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044    4.4533   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    4.6902   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
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 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03576

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O9S/c18-8-1-4-10(5-2-8)30(26,27)20-11-6-3-9(7-19-11)28-17-14(23)12(21)13(22)15(29-17)16(24)25/h1-7,12-15,17,21-23H,18H2,(H,19,20)(H,24,25)

> <INCHI_KEY>
PCLYHDIVTLEIPJ-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O9S

> <MOLECULAR_WEIGHT>
441.41

> <EXACT_MASS>
441.084200378

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.261317583307263

> <JCHEM_AVERAGE_POLARIZABILITY>
41.348941980929965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.633017861607017

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.344350783888639

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9662629070551385

> <JCHEM_PKA_STRONGEST_BASIC>
2.0201966606825383

> <JCHEM_POLAR_SURFACE_AREA>
201.52999999999997

> <JCHEM_REFRACTIVITY>
99.7399

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$