2281
  -OEChem-10051723573D

 40 43  0     0  0  0  0  0  0999 V2000
    0.0632   -2.9749    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841   -1.6540    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.6518   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616    0.2643    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    0.2655   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6710    1.7249   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6586    1.7316    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6298   -0.6116    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194   -0.6050   -0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398   -0.6705   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -1.0460    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -1.0048   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    0.5173    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    0.5196   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.7219   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -0.7169   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -0.7127    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048    0.5108   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936    0.5155    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    1.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    1.7444    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044    1.7193   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919    1.7234    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9599    0.5268   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485    0.5328    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -2.6506   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402   -2.6505   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479   -1.6719   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3384   -1.6674    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    2.6851    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    2.6876   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986    2.6852   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853    2.6897    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6859    1.7144    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2403    2.6407   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6734    1.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270    2.6471    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6328   -0.3953    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6222   -0.3879   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  4 14  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 25  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 26  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 25  2  0  0  0  0
  8 39  1  0  0  0  0
  9 26  2  0  0  0  0
  9 40  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
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 13 16  1  0  0  0  0
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 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01876

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC2=C(C=C1)N=C(N2)C(=O)C1=NC2=C(N1)C=CC(=C2)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)

> <INCHI_KEY>
VVVXDHROXQUONB-UHFFFAOYSA-N

> <FORMULA>
C17H14N8O

> <MOLECULAR_WEIGHT>
346.3461

> <EXACT_MASS>
346.12905711

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.708252728663322

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83516755591879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-carbamimidoyl-1H-1,3-benzodiazole-2-carbonyl)-1H-1,3-benzodiazole-5-carboximidamide

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
-3.4014559263514763

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.50872024616607

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.466789692090394

> <JCHEM_PKA_STRONGEST_BASIC>
11.500395971961055

> <JCHEM_POLAR_SURFACE_AREA>
174.17

> <JCHEM_REFRACTIVITY>
116.7539

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$