8408
  -OEChem-02092011473D

 24 25  0     0  0  0  0  0  0999 V2000
   -3.1764   -0.0966    0.0812 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -0.1614   -1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430   -1.4079    0.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556    1.1013    0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    1.9739   -0.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    0.5138    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.7959    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    0.1369    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -0.9671    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    0.6853   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    1.6136    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    1.4249    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -1.8955    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -0.4186   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -1.7066   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -1.9745    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    2.6409   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641    2.2992    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -2.9114    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -0.2887   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -2.5658   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    2.8186   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3278    2.0535   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -0.9026   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08238

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2C=CC(=CC2=CC=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)

> <INCHI_KEY>
UWPJYQYRSWYIGZ-UHFFFAOYSA-N

> <FORMULA>
C10H9NO3S

> <MOLECULAR_WEIGHT>
223.248

> <EXACT_MASS>
223.030313849

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996166908169986

> <JCHEM_AVERAGE_POLARIZABILITY>
21.72367432968946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-aminonaphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
1.091967571267071

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.188718055366758

> <JCHEM_PKA_STRONGEST_BASIC>
3.5837172333130196

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
57.83110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$