Mrv0541 05031422562D          

 26 29  0  0  0  0            999 V2000
   -3.9284   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -0.6205    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
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    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
   -1.8659    2.2374    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
   -3.1034    0.0940    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
   -1.4534    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
   -1.8659    0.8085    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    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  2  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02366

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC2=C(NC(=N2)C2=CC=CC(C3=CC=CC=C3)=C2O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H15ClN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)

> <INCHI_KEY>
RPGVMAPDADAHPV-UHFFFAOYSA-N

> <FORMULA>
C20H15ClN4O

> <MOLECULAR_WEIGHT>
362.812

> <EXACT_MASS>
362.093438829

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9841441192999794

> <JCHEM_AVERAGE_POLARIZABILITY>
38.95392751055939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2-{2-hydroxy-[1,1'-biphenyl]-3-yl}-1H-1,3-benzodiazole-5-carboximidamide

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.6730916813638257

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.248851814751461

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.772950979442163

> <JCHEM_PKA_STRONGEST_BASIC>
9.613761547317129

> <JCHEM_POLAR_SURFACE_AREA>
98.78000000000002

> <JCHEM_REFRACTIVITY>
123.6645

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02366

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00299

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_10762

$$$$