6398417
  -OEChem-10051723573D

 44 47  0     0  0  0  0  0  0999 V2000
    1.8531    0.5226   -1.3251 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    1.9571    0.2939 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8714    0.5534   -1.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.9947    0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879   -2.6888   -0.8567 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9869   -1.8207    1.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180   -2.6551   -0.8791 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.9803   -1.8346    1.0617 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    1.5713   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    2.1977   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    0.2174   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    1.1434    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    1.5979   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    0.2340   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    1.1477    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376   -0.7726   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    1.1443    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559   -0.7845    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930    0.1510    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -0.7458   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730    1.0956    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604   -0.7833    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698    0.1201    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986   -1.7849    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067   -1.7778    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    2.1022   -2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474    3.2599   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    0.0238   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    2.7334    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    0.0892   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -1.4550   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296    1.8680    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    0.1520    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -1.4201   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883    1.7935    2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328    0.1165    2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246   -3.3849   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799   -2.7286   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717   -1.1805    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7101   -2.5287    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7586   -3.3468   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -2.6795   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0471   -1.2144    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078   -2.5374    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  2  0  0  0  0
  4 15  1  0  0  0  0
  5 24  2  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 24  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 25  2  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 25  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  3   2   1   5   1   7   1
M  END
> <DATABASE_ID>
DB01705

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=[NH2+])C1=CC2=C(C=C1)N=C(CC1=NC3=C(N1)C=C(C=C3)C([NH3+])=[NH2+])N2

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+3

> <INCHI_KEY>
QZKOOEFIMWKZPK-UHFFFAOYSA-Q

> <FORMULA>
C17H19N8

> <MOLECULAR_WEIGHT>
335.3864

> <EXACT_MASS>
335.173267648

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0491417315929614

> <JCHEM_AVERAGE_POLARIZABILITY>
37.25242030808263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[2-({6-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)-1H-1,3-benzodiazol-6-yl](azaniumyl)methylidene}azanium

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-0.22268943851966966

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.94965871199546

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.935010777665944

> <JCHEM_PKA_STRONGEST_BASIC>
11.296685742197253

> <JCHEM_POLAR_SURFACE_AREA>
162.2

> <JCHEM_REFRACTIVITY>
128.7566

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$