Mrv1909 07152215582D          

 31 36  0  0  0  0            999 V2000
   -0.4097   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -0.4517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.4517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -2.5706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -2.3991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -0.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    1.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752    1.8325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -2.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -2.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -2.8161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377   -2.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -1.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -1.9912    0.0000 C   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 18 20  1  0  0  0  0
  1 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
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 23 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16823

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C2C=C(C(F)=CC2=N1)C(F)(F)C1=NN=C2C=CC(=NN12)C1=CN(N=C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3

> <INCHI_KEY>
QHXLXUIZUCJRKV-UHFFFAOYSA-N

> <FORMULA>
C20H15F3N8

> <MOLECULAR_WEIGHT>
424.391

> <EXACT_MASS>
424.137177004

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.991713440601985e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
39.62459865439027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[6-(1-cyclopropyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]difluoromethyl}-6-fluoro-2-methyl-2H-indazole

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.2903232826666664

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.686696189859013

> <JCHEM_POLAR_SURFACE_AREA>
78.72

> <JCHEM_REFRACTIVITY>
139.34799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[6-(1-cyclopropylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]difluoromethyl}-6-fluoro-2-methylindazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16823

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vebreltinib

> <SYNONYMS>
Bozitinib; Vebreltinib

$$$$