5351322
  -OEChem-11302212083D

 52 56  0     0  0  0  0  0  0999 V2000
    7.0944    0.0036   -0.5796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0945   -0.0045   -0.5793 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -0.0008   -0.0701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519    0.0006   -0.0701 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922    0.0004    0.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923   -0.0003    0.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840   -0.0064   -2.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4843    0.0035   -2.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    1.2260    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063    1.2256    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -1.2241    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.2246    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    0.0011    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936    0.0003    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    2.4517    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    2.4507    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -2.4493    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -2.4502    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    0.0014    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    0.0000    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    3.6595    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    3.6591    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967   -3.6576    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -3.6582    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962    0.0040   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8963   -0.0065   -1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167   -0.0063   -2.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8169    0.0024   -2.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695   -0.0014   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7695    0.0001   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    2.5037    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    2.5021    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -2.5007    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -2.5022    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371    0.0044    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -0.0014    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    4.6002    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    4.5994    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -4.5979    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -4.5988    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5314   -0.8847   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    0.9003   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5316    0.8822   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5203   -0.9029   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    0.8770   -3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -0.8974   -3.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9052    0.8926   -3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8997   -0.8818   -3.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    0.0095    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4774   -0.0092    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    0.0042    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476   -0.0029    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 29  1  0  0  0  0
  1 49  1  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
  2 50  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4 20  2  0  0  0  0
  5 29  1  0  0  0  0
  5 51  1  0  0  0  0
  6 30  1  0  0  0  0
  6 52  1  0  0  0  0
  7 27  1  0  0  0  0
  7 29  2  0  0  0  0
  8 28  1  0  0  0  0
  8 30  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 31  1  0  0  0  0
 16 22  2  0  0  0  0
 16 32  1  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17247

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CN=C(N\N=C\C2=C3C=CC=CC3=C(\C=N\NC3=NCCN3)C3=C2C=CC=C3)N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/b27-13+,28-14+

> <INCHI_KEY>
NJSMWLQOCQIOPE-OCHFTUDZSA-N

> <FORMULA>
C22H22N8

> <MOLECULAR_WEIGHT>
398.474

> <EXACT_MASS>
398.19674274

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.95997406661398

> <JCHEM_AVERAGE_POLARIZABILITY>
44.44116670446796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-2-({10-[(E)-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazin-1-ylidene]methyl]anthracen-9-yl}methylidene)hydrazin-1-yl]-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
2.599714643333333

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.457674254690964

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.827365779323486

> <JCHEM_PKA_STRONGEST_BASIC>
6.210499194081147

> <JCHEM_POLAR_SURFACE_AREA>
97.56

> <JCHEM_REFRACTIVITY>
140.31859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-2-({10-[(E)-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazin-1-ylidene]methyl]anthracen-9-yl}methylidene)hydrazin-1-yl]-4,5-dihydro-1H-imidazole

> <JCHEM_VEBER_RULE>
0

$$$$