Mrv1909 11201903372D          

 34 35  0  0  0  0            999 V2000
    2.1628    1.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -0.5132    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044   -1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -2.2495    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -2.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -3.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -4.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -4.8130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -3.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -4.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -4.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719   -4.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719   -3.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -4.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -2.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -0.6797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    0.5617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    0.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    1.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292    2.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042    2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131    3.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -5.6411    0.0000 C   0  0  0  0  0  0  0  0  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  3  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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 15  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 28  1  0  0  0  0
 31 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002078

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.COC1=C(OC)C=C2C(OC3=CC(Cl)=C(NC(=O)NC4=NOC(C)=C4)C=C3)=CC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19ClN4O5.ClH.H2O/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18;;/h4-11H,1-3H3,(H2,25,26,27,28);1H;1H2

> <INCHI_KEY>
RQXMKRRBJITKRN-UHFFFAOYSA-N

> <FORMULA>
C22H22Cl2N4O6

> <MOLECULAR_WEIGHT>
509.34

> <EXACT_MASS>
508.0916398

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.2032396135689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-(5-methyl-1,2-oxazol-3-yl)urea hydrate hydrochloride

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.223863397

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.325542566105597

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.274400409804507

> <JCHEM_PKA_STRONGEST_BASIC>
5.890234087140727

> <JCHEM_POLAR_SURFACE_AREA>
107.74000000000001

> <JCHEM_REFRACTIVITY>
120.85130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002078

> <NAME>
Tivozanib hydrochloride

> <DRUG_DRUGBANK_ID>
DB11800

> <DRUG_NAME>
Tivozanib

> <CAS_NUMBER>
682745-41-1

> <UNII>
8A9H4VK35Z

$$$$