Mrv1909 04062119122D          

 28 31  0  0  0  0            999 V2000
   -3.9731   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326    0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848    0.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605    0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562    1.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    1.3580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274   -0.2892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    1.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    1.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  3  4  1  0  0  0  0
  8  4  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  2  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 10  6  1  0  0  0  0
 23 22  1  0  0  0  0
 22 14  1  0  0  0  0
 23 24  2  0  0  0  0
  4  5  1  0  0  0  0
 11  5  2  0  0  0  0
  1  2  1  0  0  0  0
  5 12  1  0  0  0  0
 23 26  1  0  0  0  0
 25 17  1  0  0  0  0
 16 26  1  0  0  0  0
  7  8  1  0  0  0  0
  9 27  1  0  0  0  0
 12 13  2  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06080

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(NC(=O)NC2=CC=C(C=C2)C2=C3C(N)=NNC3=CC=C2)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)

> <INCHI_KEY>
MPVGZUGXCQEXTM-UHFFFAOYSA-N

> <FORMULA>
C21H18FN5O

> <MOLECULAR_WEIGHT>
375.407

> <EXACT_MASS>
375.149538383

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00015970390048554396

> <JCHEM_AVERAGE_POLARIZABILITY>
38.97628732115971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-(2-fluoro-5-methylphenyl)urea

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.510597297

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.211539513334188

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.403950850193084

> <JCHEM_PKA_STRONGEST_BASIC>
3.3705199741663003

> <JCHEM_POLAR_SURFACE_AREA>
95.83

> <JCHEM_REFRACTIVITY>
111.4756

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-[(1R)-2-[(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)amino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06080

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Linifanib

> <SYNONYMS>
1-(4-(3-AMINO-1H-INDAZOL-4-YL)PHENYL)-3-(2-FLUORO-5-METHYLPHENYL)UREA; Linifanib; N-[4-(3-amino-1H-indazol-4-yl)phenyl]-N1-(2-fluoro-5-methylphenyl) urea; UREA, N-(4-(3-AMINO-1H-INDAZOL-4-YL)PHENYL)-N'-(2-FLUORO-5-METHYLPHENYL)-

$$$$