FRZ
  Mrv0541 02241213392D          

 25 29  0  0  0  0            999 V2000
    3.0201    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -0.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -0.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620    0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -0.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909    0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764    1.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620    1.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605    1.0837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    1.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -0.3683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07794

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NNC2=C1C=C(N=N2)C1=C2C=CC=CN2N=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)

> <INCHI_KEY>
XVECMUKVOMUNLE-UHFFFAOYSA-N

> <FORMULA>
C18H13N7

> <MOLECULAR_WEIGHT>
327.3427

> <EXACT_MASS>
327.123243451

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00012102735477130007

> <JCHEM_AVERAGE_POLARIZABILITY>
33.93358070025487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}-1H-pyrazolo[3,4-c]pyridazin-3-amine

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.8279474930000004

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.76911081248338

> <JCHEM_PKA_STRONGEST_BASIC>
3.089077116952043

> <JCHEM_POLAR_SURFACE_AREA>
97.77999999999999

> <JCHEM_REFRACTIVITY>
108.19430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07794

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE

$$$$