Mrv1718012131800592D          

 28 31  0  0  0  0            999 V2000
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   -0.8796   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190   -0.5501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -1.2177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -1.3752    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7127   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6510    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    2.0296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    3.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023   -3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
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  7 20  1  0  0  0  0
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 23 22  1  0  0  0  0
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 25 23  2  0  0  0  0
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 27 26  2  0  0  0  0
 21 22  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06626

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=C(SC2=CC=C3C(NN=C3\C=C\C3=CC=CC=N3)=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+

> <INCHI_KEY>
RITAVMQDGBJQJZ-FMIVXFBMSA-N

> <FORMULA>
C22H18N4OS

> <MOLECULAR_WEIGHT>
386.47

> <EXACT_MASS>
386.120131908

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
42.581139444177964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-2-({3-[(E)-2-(pyridin-2-yl)ethenyl]-1H-indazol-6-yl}sulfanyl)benzamide

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.148864336333333

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.232825934497587

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.074693773903022

> <JCHEM_PKA_STRONGEST_BASIC>
4.592516178946188

> <JCHEM_POLAR_SURFACE_AREA>
70.67

> <JCHEM_REFRACTIVITY>
115.136

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
axitinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06626

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Axitinib

> <SYNONYMS>
Axitinib; Axitinibum; N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

> <PRODUCTS>
Inlyta

$$$$