B65
  Mrv0541 02241213252D          

 26 27  0  0  0  0            999 V2000
   -2.7963   -2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463   -2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -0.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -0.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -0.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    1.5619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1537    2.2763    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    2.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    1.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    2.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    0.8474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    1.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    2.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 22  1  0  0  0  0
 17 26  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07420

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCC1=CC=CC(OC2=CC=CC=C2)=C1)(P(O)(O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1

> <INCHI_KEY>
RCGCZPXSRLLKCK-MRXNPFEDSA-N

> <FORMULA>
C16H19O7PS

> <MOLECULAR_WEIGHT>
386.357

> <EXACT_MASS>
386.058910164

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1332815350228125

> <JCHEM_AVERAGE_POLARIZABILITY>
35.89536285832408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
2.2690140936666667

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.598078030938536

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.107360460035951

> <JCHEM_PKA_STRONGEST_BASIC>
-3.692121222675329

> <JCHEM_POLAR_SURFACE_AREA>
121.12999999999998

> <JCHEM_REFRACTIVITY>
92.11129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07420

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

$$$$