154731564
  -OEChem-01262315573D

 61 62  0     1  0  0  0  0  0999 V2000
    6.9996   -0.9954   -1.7740 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4556   -2.9439   -0.3141 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0661    0.7513    0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0712   -0.0498   -2.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189   -1.2999   -2.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518    3.2082   -0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6373   -1.7336    0.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3488   -4.1642    0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0593   -2.5374   -1.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668   -3.3642   -0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -0.3961    0.8730 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830   -2.4572   -1.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    0.0994    0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6935   -0.8708    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262   -0.4405    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    0.2360   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    0.6848    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228   -0.8560   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535    0.3712    1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1467   -0.4598   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    0.1904    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7740    0.3518    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    0.7674    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    1.0220    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    1.9843   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916   -0.2270    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0958   -0.5141    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2878    1.6973   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6232    1.5801    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8439    0.4482   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    3.8695   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    4.7558   -2.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5154   -0.9788    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -1.8787    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -0.7975    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -0.7377   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    0.6848   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    0.8890   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    1.1583   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990    1.4789    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290   -1.4989   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    0.7024    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -0.5828    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -0.2426    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    1.3979    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6988   -2.4819   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958   -3.3357   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6547    1.8007    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6733    1.0597    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    2.5409    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02498

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC=C(OS(O)(=O)=O)C=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O9S2/c1-4-29-17-8-6-16(31-33(25,26)27)13-19(17)30-10-9-22-14(2)11-15-5-7-18(28-3)20(12-15)32(21,23)24/h5-8,12-14,22H,4,9-11H2,1-3H3,(H2,21,23,24)(H,25,26,27)/t14-/m1/s1

> <INCHI_KEY>
RFCZBMUTHYYAJV-CQSZACIVSA-N

> <FORMULA>
C20H28N2O9S2

> <MOLECULAR_WEIGHT>
504.57

> <EXACT_MASS>
504.123622838

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007256946771438844

> <JCHEM_AVERAGE_POLARIZABILITY>
50.3126491083034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-ethoxy-3-(2-{[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino}ethoxy)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.5310752572754225

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.92488770469059

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1080938833823333

> <JCHEM_PKA_STRONGEST_BASIC>
9.27304391593057

> <JCHEM_POLAR_SURFACE_AREA>
163.48

> <JCHEM_REFRACTIVITY>
120.8376

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$