4RB
  Mrv0541 02241213132D          

 25 27  0  0  0  0            999 V2000
   -1.0791   -0.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   -1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -2.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -3.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    1.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    1.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    0.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    0.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    0.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9808    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    1.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    0.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  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 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07125

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1

> <INCHI_KEY>
KKZYGUVAFJCULH-CYBMUJFWSA-N

> <FORMULA>
C17H18N4O3

> <MOLECULAR_WEIGHT>
326.3498

> <EXACT_MASS>
326.137890462

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9970742497155051

> <JCHEM_AVERAGE_POLARIZABILITY>
34.330449450990535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(6-{[(2R)-1-hydroxybutan-2-yl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.61342953259717

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.10521077938452

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.602429991713244

> <JCHEM_PKA_STRONGEST_BASIC>
4.310306106902804

> <JCHEM_POLAR_SURFACE_AREA>
99.75

> <JCHEM_REFRACTIVITY>
101.7859

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07125

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid

$$$$