Mrv0541 02231215482D          

 34 39  0  0  0  0            999 V2000
    0.1489   -0.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101   -1.3394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -1.1679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -0.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    2.4122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4624    2.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299    3.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510    4.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3046    3.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721    4.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    5.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322    5.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647    4.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    3.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    3.0796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679    3.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    2.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    3.7470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    2.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 15 24  2  0  0  0  0
 24 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
DB01897

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NNC(=O)C2=CC(=CC=C12)[N+]1=NC(\C=C\C2=CC=CC=C2)=NN1C1=NC2=C(S1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1/b13-10+

> <INCHI_KEY>
BEIGFKLRGRRJJA-JLHYYAGUSA-O

> <FORMULA>
C24H16N7O2S

> <MOLECULAR_WEIGHT>
466.495

> <EXACT_MASS>
466.108618481

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004392020478405367

> <JCHEM_AVERAGE_POLARIZABILITY>
48.47663984062399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(1E)-2-phenylethenyl]-3H-1,2lambda5,3,4-tetrazol-2-ylium

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.283925808528253

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.538913523019797

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.896449561716477

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8753313924053124

> <JCHEM_POLAR_SURFACE_AREA>
105.67999999999999

> <JCHEM_REFRACTIVITY>
151.03329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01897

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02404

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride

$$$$