2384
  -OEChem-10051723573D

 45 48  0     0  0  0  0  0  0999 V2000
    0.2534   -3.3178    1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -3.3210   -1.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -0.7773   -0.7617 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -0.7715    0.7655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.6634    1.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -1.6615   -1.2386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4777    2.6853   -1.8193 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4586    2.7030    1.8149 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.7496    2.5213    0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7308    2.5374   -0.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -2.4544    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -1.6515    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -1.6102   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -0.1855   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -0.1780    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -0.7553    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -0.7502   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574    0.7700   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.7810    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -0.3600    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -0.3540   -1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    1.1518   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    1.1635    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925    0.5981    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785    0.6075   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816    2.1387   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639    2.1539    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -0.5975   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -0.5969    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    1.1659   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    1.1784    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109   -0.7850    2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -0.7808   -2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8387    0.8732    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240    0.8832   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -3.5976    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -3.6544   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312    3.3767   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000    2.4537   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    3.3969    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    2.4709    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9769    2.1615    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3854    3.2151   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591    2.1760   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649    3.2338    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 36  1  0  0  0  0
  2 11  1  0  0  0  0
  2 37  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7 26  2  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 27  2  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 26  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 27  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 23  2  0  0  0  0
 19 31  1  0  0  0  0
 20 24  2  0  0  0  0
 20 32  1  0  0  0  0
 21 25  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  CHG  2   7   1   8   1
M  END
> <DATABASE_ID>
DB04301

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC2=C(C=C1)N=C(N2)C(O)(O)C1=NC2=C(N1)C=C(C=C2)C([NH3+])=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N8O2/c18-13(19)7-1-3-9-11(5-7)24-15(22-9)17(26,27)16-23-10-4-2-8(14(20)21)6-12(10)25-16/h1-6,26-27H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2

> <INCHI_KEY>
ZLAHDRAQCSQPOC-UHFFFAOYSA-P

> <FORMULA>
C17H18N8O2

> <MOLECULAR_WEIGHT>
366.3772

> <EXACT_MASS>
366.15527186

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9711635914077823

> <JCHEM_AVERAGE_POLARIZABILITY>
38.77769435388946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-2.555930621541996

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.644144026458193

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.55491399673275

> <JCHEM_PKA_STRONGEST_BASIC>
12.463274184253128

> <JCHEM_POLAR_SURFACE_AREA>
200.91999999999996

> <JCHEM_REFRACTIVITY>
130.83720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$