5351154
  -OEChem-12181917333D

 25 24  0     0  0  0  0  0  0999 V2000
   -1.3158   -0.2159   -0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -0.2958    0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848   -0.3215    0.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -0.4935   -0.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450    1.0580    0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    1.9714   -0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    0.5497   -0.1863 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    1.7392    0.5718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -1.3476   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -2.6764    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -1.3458   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968    0.8272   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    0.5510    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143   -3.0128   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -3.4240    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -2.5884    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -2.2720   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2827    0.3032    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397    1.9854    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979    1.9546   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701    2.8661   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4649    1.3560    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -0.2610   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    2.5032    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    1.8837    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12967

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(\C=N\N=C(N)N)=N/N=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3+

> <INCHI_KEY>
MXWHMTNPTTVWDM-NXOFHUPFSA-N

> <FORMULA>
C5H12N8

> <MOLECULAR_WEIGHT>
184.2024

> <EXACT_MASS>
184.118492424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0829510098422381

> <JCHEM_AVERAGE_POLARIZABILITY>
18.58017427661637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N''-[(E)-[(1E)-1-{[(diaminomethylidene)amino]imino}propan-2-ylidene]amino]guanidine

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-2.165526600333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.066628177807388

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.463998949559883

> <JCHEM_PKA_STRONGEST_BASIC>
7.377679809610221

> <JCHEM_POLAR_SURFACE_AREA>
153.51999999999998

> <JCHEM_REFRACTIVITY>
48.8531

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

$$$$