Mrv1909 01012021102D          

 26 29  0  0  0  0            999 V2000
    0.8965    0.3704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -1.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    1.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -0.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    1.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    0.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    0.7007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -0.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    0.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -0.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936    0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113   -0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    1.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    0.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04698

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C1=NN([H])N=N1)S(=O)(=O)C1=CC2=C(OC3=CC=CC=C3C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19)

> <INCHI_KEY>
HJWYZPGYPZNDTN-UHFFFAOYSA-N

> <FORMULA>
C14H9N5O4S

> <MOLECULAR_WEIGHT>
343.317

> <EXACT_MASS>
343.037524491

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.138312772263723

> <JCHEM_AVERAGE_POLARIZABILITY>
31.424322513345675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4,5-dihydro-1H-1,2,3,4-tetrazol-5-ylidene)-9-oxo-9H-xanthene-2-sulfonamide

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
2.285215824718391

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
0.009035704565719678

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1657416284464772

> <JCHEM_PKA_STRONGEST_BASIC>
7.768251638438517

> <JCHEM_POLAR_SURFACE_AREA>
121.58000000000001

> <JCHEM_REFRACTIVITY>
108.1321

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04698

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1,4-dihydro-5H-tetrazol-5-ylidene)-9-oxo-9H-xanthene-2-sulfonamide

> <SYNONYMS>
9-Oxo-N-(2H-tetrazol-5-yl)-9H-xanthene-2-sulfonamide

$$$$