Mrv0541 06081315102D          
 
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   17.8875  -16.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4822  -16.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7694  -16.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5199  -15.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08901

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)

> <INCHI_KEY>
PHXJVRSECIGDHY-UHFFFAOYSA-N

> <FORMULA>
C29H27F3N6O

> <MOLECULAR_WEIGHT>
532.5595

> <EXACT_MASS>
532.219844131

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8000231975965173

> <JCHEM_AVERAGE_POLARIZABILITY>
55.38885034438991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{imidazo[1,2-b]pyridazin-3-yl}ethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.965714124000001

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.371655343004843

> <JCHEM_PKA_STRONGEST_BASIC>
7.624674854002727

> <JCHEM_POLAR_SURFACE_AREA>
65.77

> <JCHEM_REFRACTIVITY>
152.62889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08901

> <SECONDARY_ACCESSION_NUMBERS>
DB06300

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ponatinib

> <SYNONYMS>
Ponatinib; Ponatinibum

> <PRODUCTS>
Iclusig

> <SALTS>
Ponatinib hydrochloride

$$$$