2280
  -OEChem-10051723573D

 42 45  0     0  0  0  0  0  0999 V2000
    0.0634   -2.9719    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -1.6509    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -1.6488   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.2672    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.2684   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6450   -0.6193   -0.0019 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6347   -0.6127    0.0019 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.6182    1.6970   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058    1.7036    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398   -0.6674    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294   -0.6645   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    0.5205    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    0.5228   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -1.0431    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -1.0018   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.7189   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343   -0.7135    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -0.7093   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5046    0.5142    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933    0.5190   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    1.7447    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    1.7475   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    1.7226    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.7267   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9516    0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -2.6475    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -2.6476   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262   -1.6763    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168   -1.6718   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    2.6883    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    2.6907   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946    2.6896    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    2.6941   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6595   -0.5922   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2209   -1.5370   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6492   -0.5847    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114   -1.5307    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1755    2.6057    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6332    1.6924   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1624    2.6119   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    1.7000    0.0013 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 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 25  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 26  2  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 25  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 26  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  CHG  2   6   1   7   1
M  END
> <DATABASE_ID>
DB03213

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VVVXDHROXQUONB-UHFFFAOYSA-P/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([NH3+])=[NH2+]

> <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)/p+2

> <INCHI_KEY>
VVVXDHROXQUONB-UHFFFAOYSA-P

> <FORMULA>
C17H16N8O

> <MOLECULAR_WEIGHT>
348.3619

> <EXACT_MASS>
348.144707174

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.708252728663322

> <JCHEM_AVERAGE_POLARIZABILITY>
37.637560853767674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{azaniumyl[2-(6-carbamimidoyl-1H-1,3-benzodiazole-2-carbonyl)-1H-1,3-benzodiazol-5-yl]methylidene}azanium

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-3.4014559263514763

> <ALOGPS_LOGS>
-4.70

> <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>
177.53

> <JCHEM_REFRACTIVITY>
128.8467

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$