Mrv0541 08221314532D          

 40 43  0  0  0  0            999 V2000
   -3.0612    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -2.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    5.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641    0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -1.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    4.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -2.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -3.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -2.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223    4.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -3.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -2.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -1.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    4.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138   -3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -4.6349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -4.1052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -3.5954    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    5.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    3.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -1.0549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -3.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    4.3494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -0.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  3  0  0  0  0
 11  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20  5  2  0  0  0  0
 21  8  1  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22  6  2  0  0  0  0
 22 16  1  0  0  0  0
 23  7  1  0  0  0  0
 23 19  1  0  0  0  0
 24  9  1  0  0  0  0
 24 17  2  0  0  0  0
 25 10  1  0  0  0  0
 25 18  2  0  0  0  0
 26 17  1  0  0  0  0
 26 23  2  0  0  0  0
 27  4  1  0  0  0  0
 28 22  1  0  0  0  0
 29 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 29  1  0  0  0  0
 33 18  1  0  0  0  0
 33 27  2  0  0  0  0
 34 11  2  0  0  0  0
 35 24  1  0  0  0  0
 35 28  1  0  0  0  0
 36  2  1  0  0  0  0
 36 12  1  0  0  0  0
 36 13  1  0  0  0  0
 37 14  1  0  0  0  0
 37 15  1  0  0  0  0
 37 19  1  0  0  0  0
 38 25  1  0  0  0  0
 38 27  1  0  0  0  0
 38 34  1  0  0  0  0
 39 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000142

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CCN(CC2=C(C=C(NC(=O)C3=CC=C(C)C(=C3)C#CC3=CN=C4C=CC=NN34)C=C2)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H27F3N6O.ClH/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);1H

> <INCHI_KEY>
BWTNNZPNKQIADY-UHFFFAOYSA-N

> <FORMULA>
C29H28ClF3N6O

> <MOLECULAR_WEIGHT>
569.02

> <EXACT_MASS>
568.19652187

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8000231975965173

> <JCHEM_AVERAGE_POLARIZABILITY>
55.27123460930075

> <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 hydrochloride

> <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>
65.77000000000001

> <JCHEM_REFRACTIVITY>
152.6289

> <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>
DBSALT000142

> <NAME>
Ponatinib hydrochloride

> <DRUG_DRUGBANK_ID>
DB08901

> <DRUG_NAME>
Ponatinib

> <CAS_NUMBER>
1114544-31-8

> <UNII>
96R6PU3D8J

$$$$