Mrv1652310201623152D          

 26 30  0  0  1  0            999 V2000
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444   -2.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.8800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -1.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -2.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -3.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12048

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](N1N=NC2=NC=C(N=C12)C1=CN(C)N=C1)C1=CN2C=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1

> <INCHI_KEY>
XYDNMOZJKOGZLS-NSHDSACASA-N

> <FORMULA>
C17H15N9

> <MOLECULAR_WEIGHT>
345.37

> <EXACT_MASS>
345.145041519

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.7180735470523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-[(1S)-1-{imidazo[1,2-a]pyridin-6-yl}ethyl]-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl}-1-methyl-1H-pyrazole

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.0703674893333337

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.669984928191376

> <JCHEM_POLAR_SURFACE_AREA>
91.61000000000001

> <JCHEM_REFRACTIVITY>
119.06309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{3-[(1S)-1-{imidazo[1,2-a]pyridin-6-yl}ethyl]-[1,2,3]triazolo[4,5-b]pyrazin-5-yl}-1-methylpyrazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12048

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Savolitinib

> <SYNONYMS>
Savolitinib; Volitinib

$$$$