19933
  -OEChem-10261720113D

 24 24  0     0  0  0  0  0  0999 V2000
   -5.1053   -0.4610    0.3404 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    0.3858   -0.7013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    0.8014   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    0.7095    1.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -0.1457   -0.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -1.5585    0.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    0.1840   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    1.2712   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -1.1014   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    1.0712   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -1.3014    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -0.2150    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    0.6160    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -0.2561   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    2.2765   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206   -1.9530   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    1.9272   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -2.3092    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    0.9009    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383    0.5914    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803    0.7547   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.9572   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -1.8089    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -2.3136    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01778

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NC(=N)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)

> <INCHI_KEY>
HTYFFCPFVMJTKM-UHFFFAOYSA-N

> <FORMULA>
C8H10ClN5

> <MOLECULAR_WEIGHT>
211.65

> <EXACT_MASS>
211.062473

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.745246912734462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-carbamimidamido-N-(4-chlorophenyl)methanimidamide

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.3301077913333332

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.157653637619484

> <JCHEM_POLAR_SURFACE_AREA>
97.78

> <JCHEM_REFRACTIVITY>
77.71120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-carbamimidamido-N-(4-chlorophenyl)methanimidamide

> <JCHEM_VEBER_RULE>
0

$$$$