3D structure for 2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride (DB01897)

6105620
  -OEChem-10051719443D

50 55  0     0  0  0  0  0  0999 V2000
   -0.4549    3.5532    0.3214 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -2.6094    2.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -3.2018   -1.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581    0.9071   -0.0804 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.4387   -0.5138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674    0.8820    0.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    2.0247   -0.2181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -1.1862   -0.6490 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8801   -3.3584    1.6285 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648   -3.5004    0.5359 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819    1.9917   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -1.0860   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    3.2784   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -0.3818   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681    4.2648    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -1.5771    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -1.2552   -1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -2.2170    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.3743   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673   -1.8950   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552    3.6087   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    5.5933    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -0.8403   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    4.9451   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    5.9303    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -2.7421    1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -3.0546   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361   -0.0593    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492   -0.4762    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420   -1.5518   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9584    0.2149    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7797   -1.9469   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2961   -0.1804    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7067   -1.2612    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    1.6984    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679    1.2106   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -1.4497    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -0.8833   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613   -2.0088   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    2.8500   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    6.3601    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753   -1.8649   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778    5.2254   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    6.9651    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    0.9530    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7641   -2.1008   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6540    1.0581    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1013   -2.7848   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0182    0.3535    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7486   -1.5679    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 26  2  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 36  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 23  1  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 28  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 46  1  0  0  0  0
 31 33  2  0  0  0  0
 31 47  1  0  0  0  0
 32 34  2  0  0  0  0
 32 48  1  0  0  0  0
 33 34  1  0  0  0  0
 33 49  1  0  0  0  0
 34 50  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB01897

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BEIGFKLRGRRJJA-JLHYYAGUSA-O/SDF?record_type=3d

> <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

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride (DB01897)

Structure for 2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride (DB01897)