Mrv0541 05031423182D          

 25 27  0  0  0  0            999 V2000
   -5.1659    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  2  0  0  0  0
 16 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  2  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
 25  8  1  0  0  0  0
 25 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02989

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)COC1=CC=CC(C2=NC3=C(N2)C=C(Cl)C(=C3)C(N)=N)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19ClN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)

> <INCHI_KEY>
RTSLVPMQUZXPBZ-UHFFFAOYSA-N

> <FORMULA>
C18H19ClN4O2

> <MOLECULAR_WEIGHT>
358.822

> <EXACT_MASS>
358.119653579

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9940152445624075

> <JCHEM_AVERAGE_POLARIZABILITY>
38.63387488072064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2-[2-hydroxy-3-(2-methylpropoxy)phenyl]-1H-1,3-benzodiazole-5-carboximidamide

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.078512889753551

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.219118465500769

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.014938207472772

> <JCHEM_PKA_STRONGEST_BASIC>
9.680027439727304

> <JCHEM_POLAR_SURFACE_AREA>
108.01000000000002

> <JCHEM_REFRACTIVITY>
118.73570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02989

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00346

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_10972

$$$$