66451
  -OEChem-10051721593D

 35 36  0     0  0  0  0  0  0999 V2000
    1.8292   -1.7594    0.2619 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471   -2.6525   -0.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -2.2581    1.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7788    1.3728    1.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2248    0.9551   -1.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484    0.1558   -0.5005 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5035    2.8898   -0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -1.1886    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -0.3942    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -0.7728    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -1.1726   -1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -0.2992   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.3238    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777   -0.7236   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449    0.3511    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -0.0487   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065    1.4420    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    1.0422   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313    1.7874   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698    0.6056    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201    0.9917    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -0.7747    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -1.4923   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    0.0005    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -0.7076   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    0.1033    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -0.6086   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    2.0158    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    1.3025   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117    0.1590   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355    1.4890    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -0.1944    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    3.4316    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    3.1415   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6588    1.6154    0.6683 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
  4 35  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 30  1  0  0  0  0
  7 19  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  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
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08926

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FKKUMFTYSTZUJG-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$