BSI
  Mrv0541 02231216462D          

 29 32  0  0  0  0            999 V2000
   -4.0865   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -1.3318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9431   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727    1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    0.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.0943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727    2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -0.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003   -1.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -2.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -1.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  1  1  0  0  0
  5 29  1  6  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 23 24  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03207

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC2=C(CN1S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1

> <INCHI_KEY>
BNVMUDXGABBWGP-OAQYLSRUSA-N

> <FORMULA>
C22H19NO4S

> <MOLECULAR_WEIGHT>
393.456

> <EXACT_MASS>
393.103478791

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997785670273942

> <JCHEM_AVERAGE_POLARIZABILITY>
41.407175125835415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-2-{[1,1'-biphenyl]-4-sulfonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
4.128155298666668

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.345338467910375

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
106.89760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03207

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00763

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid

$$$$