FIN
  Mrv0541 02241213382D          

 27 28  0  0  0  0            999 V2000
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   -0.8891    2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    3.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5398    2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07772

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(OC)C=C1)(C(C)C)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=BZVYQWLRCHLAGK-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.11532520308063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
399.090544643

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22NO6PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-{[4-(4-methoxyphenyl)benzene]sulfonamido}-2-methylpropyl]phosphonic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.4291565313333328

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
399.398

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.011197601306716

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4801571641538018

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8260993101224035

> <JCHEM_POLAR_SURFACE_AREA>
112.93000000000002

> <JCHEM_REFRACTIVITY>
98.92279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[4-(4-methoxyphenyl)benzenesulfonamido]-2-methylpropylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07772

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID

$$$$