5288641
  -OEChem-01012016253D

 34 37  0     0  0  0  0  0  0999 V2000
    3.8040   -2.0677   -0.0725 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    3.7336    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -1.4979   -0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -2.4776    1.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -2.9874   -0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -1.9276   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    1.2226    0.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    3.2325    0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    1.4577    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    0.9344   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    0.7819    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    2.0537   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    2.9572    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -1.0679   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    0.1436    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -0.7230   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -0.3423   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876   -0.4734   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    1.9471   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    0.6603   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -2.3008   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    0.1415    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282   -2.3042   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540   -1.0963    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    2.1936    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -1.3130    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    4.1590    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216    2.8210   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    0.5563   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -3.2259   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4675    1.0651    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649   -3.2493   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407   -1.1280    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -2.5371    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02519

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=O)\C(C2=C1C=CC(=C2)S(O)(=O)=O)=C1/N([H])C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-

> <INCHI_KEY>
IHBOEHLUIBMBMY-YPKPFQOOSA-N

> <FORMULA>
C16H10N2O5S

> <MOLECULAR_WEIGHT>
342.326

> <EXACT_MASS>
342.03104213

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0002032291120233

> <JCHEM_AVERAGE_POLARIZABILITY>
33.196067809390705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-2',3-dioxo-1',2'-dihydro-1H,3H-[2,3'-biindolylidene]-5'-sulfonic acid

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
-0.4087881015932676

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.691923587501838

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.075012769364342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.803849113162635

> <JCHEM_POLAR_SURFACE_AREA>
112.57

> <JCHEM_REFRACTIVITY>
89.61790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$