IZZ
  Mrv0541 02241213472D          

 24 26  0  0  0  0            999 V2000
    3.6274   -0.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -0.4413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1985   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -0.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -0.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -0.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -1.5213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679    1.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -0.7333    0.0000 H   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  1  0  0  0  0
  3  7  1  1  0  0  0
  3 24  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08004

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CO)(NC1=NN2C(C=C1)=NC=C2C1=CC(N)=CC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1

> <INCHI_KEY>
PUMVONFFLKPPIM-CQSZACIVSA-N

> <FORMULA>
C17H21N5O

> <MOLECULAR_WEIGHT>
311.3815

> <EXACT_MASS>
311.174610319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001312156080260187

> <JCHEM_AVERAGE_POLARIZABILITY>
34.12248197459063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.072477044

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.435609408584668

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.096440068741277

> <JCHEM_PKA_STRONGEST_BASIC>
4.178687788528114

> <JCHEM_POLAR_SURFACE_AREA>
88.47

> <JCHEM_REFRACTIVITY>
103.7017

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08004

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol

$$$$