Mrv1718010311712452D          

 26 27  0  0  0  0            999 V2000
    0.6591   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    2.8874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7697    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07713

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)C1=CC=C(C=C1)S(=O)(=O)N[C@H](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-/m0/s1

> <INCHI_KEY>
BZVYQWLRCHLAGK-KRWDZBQOSA-N

> <FORMULA>
C17H22NO6PS

> <MOLECULAR_WEIGHT>
399.398

> <EXACT_MASS>
399.090544643

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.92296862529365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S)-1-{4'-methoxy-[1,1'-biphenyl]-4-sulfonamido}-2-methylpropyl]phosphonic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.4291565313333328

> <ALOGPS_LOGS>
-2.94

> <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>
112.93

> <JCHEM_REFRACTIVITY>
98.92279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-{4'-methoxy-[1,1'-biphenyl]-4-sulfonamido}-2-methylpropylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07713

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid

$$$$