ABO
  Mrv0541 02241213222D          

 27 31  0  0  0  0            999 V2000
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   -3.6528   -0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -2.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2989   -1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8573   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3688    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    0.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 21 22  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07336

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1O)C1=CC2=C(C=C1)C(=NN2)C1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
GYPHGCGOSZJXOT-UHFFFAOYSA-N

> <FORMULA>
C21H16N4O2

> <MOLECULAR_WEIGHT>
356.3773

> <EXACT_MASS>
356.127325776

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002170993329766299

> <JCHEM_AVERAGE_POLARIZABILITY>
39.24216634334154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(1H-1,3-benzodiazol-2-yl)-1H-indazol-6-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.1791752209999995

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.286792320314701

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.652846373204056

> <JCHEM_PKA_STRONGEST_BASIC>
3.9364918024953823

> <JCHEM_POLAR_SURFACE_AREA>
86.82000000000001

> <JCHEM_REFRACTIVITY>
113.29350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07336

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL

$$$$