IYZ
  Mrv0541 02231217522D          

 23 26  0  0  0  0            999 V2000
    3.4403    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988   -0.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -0.4442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -1.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    2.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  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
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04715

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)C1=CC=CC(=C1)C1=CN=C2C=CC(NCC3CC3)=NN12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)

> <INCHI_KEY>
IVUBNTNWKIPCPS-UHFFFAOYSA-N

> <FORMULA>
C18H18N4O

> <MOLECULAR_WEIGHT>
306.3617

> <EXACT_MASS>
306.148061218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010490950441847313

> <JCHEM_AVERAGE_POLARIZABILITY>
33.91473328731384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethan-1-one

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.6256595560000004

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.980521972404507

> <JCHEM_PKA_STRONGEST_BASIC>
4.021271125364428

> <JCHEM_POLAR_SURFACE_AREA>
59.29

> <JCHEM_REFRACTIVITY>
101.6394

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04715

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
IMIDAZOPYRIDAZIN 1

$$$$