3517
  -OEChem-10051719193D

 22 22  0     0  0  0  0  0  0999 V2000
   -0.0312   -2.2991   -0.3989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    2.8160    0.0701 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    0.0616    0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    0.7663   -0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    0.5427   -0.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -1.1154    0.6806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694    0.2164   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -1.1581   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    1.1051    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006   -1.6439    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    0.6193    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575   -0.7553    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    0.7256   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.1191    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -2.7121    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    1.2980    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6651   -1.1336    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    1.7211   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637   -0.0246    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938    1.4377   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -1.5560    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323   -1.6233    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00629

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(N)=NN=CC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)

> <INCHI_KEY>
WDZVGELJXXEGPV-UHFFFAOYSA-N

> <FORMULA>
C8H8Cl2N4

> <MOLECULAR_WEIGHT>
231.082

> <EXACT_MASS>
230.01260169

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3964230702759516

> <JCHEM_AVERAGE_POLARIZABILITY>
21.575963429521725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N''-{[(2,6-dichlorophenyl)methylidene]amino}guanidine

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.713098971

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.779722329942338

> <JCHEM_PKA_STRONGEST_BASIC>
6.817425434984048

> <JCHEM_POLAR_SURFACE_AREA>
76.75999999999999

> <JCHEM_REFRACTIVITY>
58.15260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$