71835
  -OEChem-01012010323D

 28 28  0     0  0  0  0  0  0999 V2000
   -1.8510   -2.7031    0.4780 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    2.7305    0.3172 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127    0.0630    0.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341    0.1507   -0.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.0897    0.5502 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371   -0.0934    0.2523 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -0.1402   -1.6260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    0.0708    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.1574    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629    0.0080    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -1.2266    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    1.1871    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.2828   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    1.1311   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -0.1038   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588   -0.0383   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -0.8448   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    0.9280   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    1.0642    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -0.6900    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    0.9323   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100   -2.2372   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418    2.0406   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -0.1474   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099   -0.0335    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427   -0.1936   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694   -0.1248   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981   -0.2376   -2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13779

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NNCCOC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H12Cl2N4O/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)

> <INCHI_KEY>
XIHXRRMCNSMUET-UHFFFAOYSA-N

> <FORMULA>
C9H12Cl2N4O

> <MOLECULAR_WEIGHT>
263.12

> <EXACT_MASS>
262.0388164

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0277400914331425

> <JCHEM_AVERAGE_POLARIZABILITY>
24.993562943154828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[2-(2,6-dichlorophenoxy)ethyl]amino}guanidine

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.6073336506666671

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.218811685872605

> <JCHEM_POLAR_SURFACE_AREA>
83.16

> <JCHEM_REFRACTIVITY>
95.325

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

$$$$