35F
  Mrv0541 02241213082D          

 28 32  0  0  0  0            999 V2000
    1.6815    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161    0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935   -0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280   -0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    0.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -1.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135   -0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -1.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    1.3213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    1.9887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    0.8318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036   -0.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -0.3242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  2  0  0  0  0
  4  6  2  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6 19  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 28  2  0  0  0  0
  8 26  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
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 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07020

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1=CC(=CC=C1)C1=NNC2=CC=C(C=C12)C1=NNC=N1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N6O2/c27-20(17-5-2-8-28-17)23-14-4-1-3-12(9-14)18-15-10-13(19-21-11-22-26-19)6-7-16(15)24-25-18/h1-11H,(H,23,27)(H,24,25)(H,21,22,26)

> <INCHI_KEY>
LMDMJDCLPIVGQD-UHFFFAOYSA-N

> <FORMULA>
C20H14N6O2

> <MOLECULAR_WEIGHT>
370.3642

> <EXACT_MASS>
370.117823722

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0003028551126794409

> <JCHEM_AVERAGE_POLARIZABILITY>
38.31714822258383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.5248886933333328

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.999060864823262

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.506769012642184

> <JCHEM_PKA_STRONGEST_BASIC>
1.8954267935498283

> <JCHEM_POLAR_SURFACE_AREA>
112.49

> <JCHEM_REFRACTIVITY>
117.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07020

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide

$$$$