Mrv1909 11201903372D          

 32 35  0  0  0  0            999 V2000
   -1.4550   -0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -1.0160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -3.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -3.5796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -3.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102   -3.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -3.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -3.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    0.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    1.7952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    1.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    2.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    3.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    3.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528    3.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    3.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    4.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -4.4076    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
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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 13  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11800

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)

> <INCHI_KEY>
SPMVMDHWKHCIDT-UHFFFAOYSA-N

> <FORMULA>
C22H19ClN4O5

> <MOLECULAR_WEIGHT>
454.863

> <EXACT_MASS>
454.104397445

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.259333796867544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
1

> <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>
DB11800

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tivozanib

> <SYNONYMS>
Tivozanib

> <PRODUCTS>
Fotivda

> <INTERNATIONAL_BRANDS>
Fotivda

> <SALTS>
Tivozanib hydrochloride

$$$$