VGH
  Mrv0541 02241214162D          

 31 34  0  0  0  0            999 V2000
    0.3641    4.0632    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    3.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    3.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    2.4132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    1.5882    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    2.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3504    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    1.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    2.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    1.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -2.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -2.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -2.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -3.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -4.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321   -4.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828   -2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    2.9971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 31  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08865

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1

> <INCHI_KEY>
KTEIFNKAUNYNJU-GFCCVEGCSA-N

> <FORMULA>
C21H22Cl2FN5O

> <MOLECULAR_WEIGHT>
450.337

> <EXACT_MASS>
449.11854397

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4034443900192413

> <JCHEM_AVERAGE_POLARIZABILITY>
45.43909864919915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.5741167396666658

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.122354155484977

> <JCHEM_POLAR_SURFACE_AREA>
77.99000000000001

> <JCHEM_REFRACTIVITY>
128.43159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08865

> <SECONDARY_ACCESSION_NUMBERS>
DB08700

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Crizotinib

> <SYNONYMS>
(R)-crizotinib; Crizotinib; Crizotinibum

> <PRODUCTS>
Xalkori

$$$$