1324494
  -OEChem-03022319293D

 55 59  0     0  0  0  0  0  0999 V2000
    1.9730   -0.1354    2.8525 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    1.6029   -2.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    2.6695    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    0.0368    3.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -0.9218    3.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253   -2.5412   -1.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    1.4116    2.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    1.0199    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    1.4825    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    0.4890    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    2.0380   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    2.0818   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    1.5686   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    0.9772    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -0.8595   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951   -1.3269   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    1.3592    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875    2.5512   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    2.6376   -2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -1.7516   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4059   -0.4345    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    0.8995    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -0.8576    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    3.0994   -1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    3.1426   -2.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6761   -2.6729   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -3.0855   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -3.5453   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -1.5837    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -0.6813    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -2.1531   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -1.2505    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -1.9864   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664   -3.2801   -2.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    0.5703    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    2.1907    2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    2.5352    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    2.7127   -3.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4363   -0.7721    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9692    3.4916   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    3.5727   -3.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922   -3.0541   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -3.7644   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -4.5836   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    1.4804   -3.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -1.7342    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1817   -3.6488   -3.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -2.6419   -3.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -4.1581   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17578

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)NC1=CC(=C(O)C2=CC=CC=C12)C1=C(O)C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H21NO5S/c1-33-18-11-13-19(14-12-18)34(31,32)28-24-16-23(27(30)22-9-5-4-8-21(22)24)26-20-7-3-2-6-17(20)10-15-25(26)29/h2-16,28-30H,1H3

> <INCHI_KEY>
QDCJDYWGYVPBDO-UHFFFAOYSA-N

> <FORMULA>
C27H21NO5S

> <MOLECULAR_WEIGHT>
471.53

> <EXACT_MASS>
471.114043954

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.19221011295492865

> <JCHEM_AVERAGE_POLARIZABILITY>
48.213275569716345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1',2-dihydroxy-[1,2'-binaphthalen]-4'-yl}-4-methoxybenzene-1-sulfonamide

> <JCHEM_LOGP>
5.322288066333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.239065324637453

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.845398000433854

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849797955349611

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
131.35180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{1',2-dihydroxy-[1,2'-binaphthalen]-4'-yl}-4-methoxybenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$