Mrv0541 10081313362D          

 24 25  0  0  0  0            999 V2000
    3.0789    0.9529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    4.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    3.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    3.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -2.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    4.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    4.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08926

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)N([H])CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O4S/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18/h1-8,16H,9,15H2,(H,17,18)

> <INCHI_KEY>
FKKUMFTYSTZUJG-UHFFFAOYSA-N

> <FORMULA>
C14H14N2O4S

> <MOLECULAR_WEIGHT>
306.337

> <EXACT_MASS>
306.067427636

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996433604650663

> <JCHEM_AVERAGE_POLARIZABILITY>
30.25458685731555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(4-aminobenzenesulfonyl)phenyl]amino}acetic acid

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
0.6680782073528289

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.64834070841047

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.022385707863978

> <JCHEM_PKA_STRONGEST_BASIC>
2.0137857077481915

> <JCHEM_POLAR_SURFACE_AREA>
109.49

> <JCHEM_REFRACTIVITY>
80.56900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08926

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acediasulfone

> <SYNONYMS>
Acediasulfone; Acediasulfonum

> <SALTS>
Acediasulfone sodium

$$$$