Mrv1909 10242219112D          

 27 30  0  0  1  0            999 V2000
    3.6027   -3.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -3.2241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1738   -3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -4.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -4.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -5.7311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -5.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -4.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -6.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -7.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -7.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065   -7.7334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -6.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -6.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -1.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    1.7127    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061   -0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  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
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12644

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](OC1=NN=C(N1C)C1=CC=NC=C1)C1=NOC(=C1)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16ClN5O2/c1-12(16-11-17(27-24-16)14-4-3-5-15(20)10-14)26-19-23-22-18(25(19)2)13-6-8-21-9-7-13/h3-12H,1-2H3/t12-/m1/s1

> <INCHI_KEY>
SXWHYTICXCLKDG-GFCCVEGCSA-N

> <FORMULA>
C19H16ClN5O2

> <MOLECULAR_WEIGHT>
381.82

> <EXACT_MASS>
381.0992525

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007787957202895308

> <JCHEM_AVERAGE_POLARIZABILITY>
38.735170302277936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethoxy]-4-methyl-4H-1,2,4-triazol-3-yl}pyridine

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.3622025716666673

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8925612278459623

> <JCHEM_POLAR_SURFACE_AREA>
78.86

> <JCHEM_REFRACTIVITY>
112.85170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12644

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-2066

$$$$