161
  Mrv0541 02231216422D          

 33 34  0  0  0  0            999 V2000
   -2.1586    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    2.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    1.4846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5876    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165    1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    2.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    1.0721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    2.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -0.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282   -1.4029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -2.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -0.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -3.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -3.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -1.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -0.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788    1.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  4 33  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03124

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(O)=O)(NC(=O)C1=CC=C(CNS(=O)(=O)C2=CC(C(O)=O)=C(O)C=C2)C=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O9S/c1-11(23)16(9-18(25)26)22-19(27)13-4-2-12(3-5-13)10-21-32(30,31)14-6-7-17(24)15(8-14)20(28)29/h2-8,16,21,24H,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t16-/m0/s1

> <INCHI_KEY>
LBAHOXPDTNUYCX-INIZCTEOSA-N

> <FORMULA>
C20H20N2O9S

> <MOLECULAR_WEIGHT>
464.446

> <EXACT_MASS>
464.088950938

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999035925831292

> <JCHEM_AVERAGE_POLARIZABILITY>
44.72718116444082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(4-{[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl}phenyl)methyl]sulfamoyl}-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.340320878333333

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.890954738622002

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4208691420119055

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1631939186696907

> <JCHEM_POLAR_SURFACE_AREA>
187.16999999999996

> <JCHEM_REFRACTIVITY>
111.10239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03124

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00045

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid

$$$$