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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:14:46 UTC

Update Date

2021-09-26 23:07:53 UTC

HMDB ID

HMDB0254099

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Linifanib

Description

Linifanib, also known as ABT 869, belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review a significant number of articles have been published on Linifanib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Linifanib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Linifanib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112115152D          

 28 31  0  0  0  0            999 V2000
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0254099
     RDKit          3D
Linifanib
 46 49  0  0  0  0  0  0  0  0999 V2000
    6.1529    2.5305   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    1.1739   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    0.5240    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037   -0.7288    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -1.3439    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -2.5809    1.5090 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -0.7044    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.3942    0.6255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -0.9102    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.2150   -0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -1.7166    0.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -1.3288    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -2.3453   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -1.9931   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038   -0.6914   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658   -0.2807   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332   -0.7544   -2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928   -0.3370   -2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7277    0.5426   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797    1.0223   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6611    1.8640    0.3216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171    1.9572    1.2356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.2149    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    1.1058    1.7413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    0.5926   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    0.2845   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -0.0173   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    0.5407   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    3.0185   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461    3.1472   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585    2.4241   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699    1.0118    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829   -1.2473    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -2.3786    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -2.6769    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -3.3525   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -2.7505   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468   -1.4364   -2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089   -0.7222   -3.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7115    0.8314   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5980    2.3477    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    0.1853    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    1.8657    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    1.3511   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    0.8308    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    1.1101   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 15 26  1  0
 26 27  2  0
  7 28  2  0
 28  2  1  0
 27 12  1  0
 25 16  1  0
 25 20  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  8 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 24 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END

  Mrv1652309112115152D          

 28 31  0  0  0  0            999 V2000
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254099

> <DATABASE_NAME>
hmdb

> <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_POLARIZABILITY>
37.533084449746376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.510597297

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.120926857756693

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.403950850192931

> <JCHEM_PKA_STRONGEST_BASIC>
3.3705199741663003

> <JCHEM_POLAR_SURFACE_AREA>
95.83

> <JCHEM_REFRACTIVITY>
111.47560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linifanib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254099
     RDKit          3D
Linifanib
 46 49  0  0  0  0  0  0  0  0999 V2000
    6.1529    2.5305   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    1.1739   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    0.5240    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037   -0.7288    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -1.3439    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -2.5809    1.5090 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -0.7044    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.3942    0.6255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -0.9102    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.2150   -0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -1.7166    0.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -1.3288    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -2.3453   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -1.9931   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038   -0.6914   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658   -0.2807   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332   -0.7544   -2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928   -0.3370   -2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7277    0.5426   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797    1.0223   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6611    1.8640    0.3216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171    1.9572    1.2356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.2149    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    1.1058    1.7413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    0.5926   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    0.2845   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -0.0173   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    0.5407   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    3.0185   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461    3.1472   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585    2.4241   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699    1.0118    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829   -1.2473    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -2.3786    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -2.6769    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -3.3525   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -2.7505   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468   -1.4364   -2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089   -0.7222   -3.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7115    0.8314   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5980    2.3477    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    0.1853    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    1.8657    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    1.3511   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    0.8308    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    1.1101   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 15 26  1  0
 26 27  2  0
  7 28  2  0
 28  2  1  0
 27 12  1  0
 25 16  1  0
 25 20  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  8 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 24 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0       5.335  -7.700   0.000  0.00  0.00           F+0
HETATM    9  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.465   2.016   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -2.370   0.770   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.941  -1.941   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   24                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   20   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0254099
HETATM    1  C1  UNL     1       6.153   2.531  -0.715  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.098   1.174  -0.120  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.217   0.524   0.340  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.104  -0.729   0.879  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.879  -1.344   0.965  1.00  0.00           C  
HETATM    6  F1  UNL     1       5.844  -2.581   1.509  1.00  0.00           F  
HETATM    7  C6  UNL     1       4.711  -0.704   0.501  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.524  -1.394   0.625  1.00  0.00           N  
HETATM    9  C7  UNL     1       2.246  -0.910   0.214  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.141   0.215  -0.302  1.00  0.00           O  
HETATM   11  N2  UNL     1       1.098  -1.717   0.396  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.198  -1.329   0.035  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.173  -2.345  -0.144  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.446  -1.993  -0.471  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.804  -0.691  -0.629  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.166  -0.281  -1.008  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.733  -0.754  -2.189  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.993  -0.337  -2.552  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.728   0.543  -1.787  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.180   1.022  -0.611  1.00  0.00           C  
HETATM   21  N3  UNL     1      -6.661   1.864   0.322  1.00  0.00           N  
HETATM   22  N4  UNL     1      -5.717   1.957   1.236  1.00  0.00           N  
HETATM   23  C17 UNL     1      -4.648   1.215   0.937  1.00  0.00           C  
HETATM   24  N5  UNL     1      -3.487   1.106   1.741  1.00  0.00           N  
HETATM   25  C18 UNL     1      -4.904   0.593  -0.252  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.865   0.285  -0.457  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.554  -0.017  -0.123  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.843   0.541  -0.032  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.174   3.019  -0.556  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.946   3.147  -0.251  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.358   2.424  -1.818  1.00  0.00           H  
HETATM   32  H4  UNL     1       8.170   1.012   0.270  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.983  -1.247   1.245  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.559  -2.379   1.068  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.228  -2.677   0.836  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.849  -3.353  -0.011  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.199  -2.750  -0.611  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.147  -1.436  -2.768  1.00  0.00           H  
HETATM   39  H11 UNL     1      -6.409  -0.722  -3.477  1.00  0.00           H  
HETATM   40  H12 UNL     1      -7.712   0.831  -2.130  1.00  0.00           H  
HETATM   41  H13 UNL     1      -7.598   2.348   0.321  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.309   0.185   2.200  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.815   1.866   1.901  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.113   1.351  -0.593  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.120   0.831   0.010  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.009   1.110  -0.413  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   28
CONECT    3    4   32
CONECT    4    5    5   33
CONECT    5    6    7
CONECT    7    8   28   28
CONECT    8    9   34
CONECT    9   10   10   11
CONECT   11   12   35
CONECT   12   13   13   27
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   15   16   26
CONECT   16   17   17   25
CONECT   17   18   38
CONECT   18   19   19   39
CONECT   19   20   40
CONECT   20   21   25   25
CONECT   21   22   41
CONECT   22   23   23
CONECT   23   24   25
CONECT   24   42   43
CONECT   26   27   27   44
CONECT   27   45
CONECT   28   46
END

HMDB0254099
     RDKit          3D
Linifanib
 46 49  0  0  0  0  0  0  0  0999 V2000
    6.1529    2.5305   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    1.1739   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    0.5240    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037   -0.7288    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -1.3439    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -2.5809    1.5090 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -0.7044    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.3942    0.6255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -0.9102    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.2150   -0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -1.7166    0.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -1.3288    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -2.3453   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -1.9931   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038   -0.6914   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658   -0.2807   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332   -0.7544   -2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928   -0.3370   -2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7277    0.5426   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797    1.0223   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6611    1.8640    0.3216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171    1.9572    1.2356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.2149    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    1.1058    1.7413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    0.5926   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    0.2845   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -0.0173   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    0.5407   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    3.0185   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461    3.1472   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585    2.4241   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699    1.0118    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829   -1.2473    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -2.3786    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -2.6769    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -3.3525   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -2.7505   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468   -1.4364   -2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089   -0.7222   -3.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7115    0.8314   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5980    2.3477    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    0.1853    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    1.8657    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    1.3511   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    0.8308    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    1.1101   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 15 26  1  0
 26 27  2  0
  7 28  2  0
 28  2  1  0
 27 12  1  0
 25 16  1  0
 25 20  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  8 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 24 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[4-(3-Amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea	ChEBI
ABT 869	ChEBI
ABT-869	ChEBI
ABT869	ChEBI
Linifanibum	ChEBI
N-[4-(3-Amino-1H-indazol-4-yl)phenyl]-n'-(2-fluoro-5-methylphenyl)urea	ChEBI
N-(4-(3-Amino-1H-indazol-4-yl)phenyl)-N1-(2-fluoro-5-methylphenyl)urea	HMDB
1-(4-(3-Amino-1H-indazol-4-yl)phenyl)-3-(2-fluoro-5-methylphenyl)urea	MeSH

Chemical Formula

C₂₁H₁₈FN₅O

Average Molecular Weight

375.407

Monoisotopic Molecular Weight

375.149538383

IUPAC Name

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

Traditional Name

linifanib

CAS Registry Number

Not Available

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

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Benzopyrazole
Indazole
Fluorobenzene
Halobenzene
Toluene
Aryl fluoride
Aryl halide
Imidolactam
Azole
Heteroaromatic compound
Pyrazole
Urea
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Organohalogen compound
Organooxygen compound
Primary amine
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organofluoride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0254099)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.2	ALOGPS
logP	4.51	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.4	ChemAxon
pKa (Strongest Basic)	3.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	95.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.48 m³·mol⁻¹	ChemAxon
Polarizability	37.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.166	30932474
DeepCCS	[M-H]-	191.808	30932474
DeepCCS	[M-2H]-	225.829	30932474
DeepCCS	[M+Na]+	201.057	30932474
AllCCS	[M+H]+	191.2	32859911
AllCCS	[M+H-H2O]+	188.3	32859911
AllCCS	[M+NH4]+	193.9	32859911
AllCCS	[M+Na]+	194.7	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	188.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Linifanib	CC1=CC(NC(=O)NC2=CC=C(C=C2)C2=C3C(N)=NNC3=CC=C2)=C(F)C=C1	5025.3	Standard polar	33892256
Linifanib	CC1=CC(NC(=O)NC2=CC=C(C=C2)C2=C3C(N)=NNC3=CC=C2)=C(F)C=C1	3548.3	Standard non polar	33892256
Linifanib	CC1=CC(NC(=O)NC2=CC=C(C=C2)C2=C3C(N)=NNC3=CC=C2)=C(F)C=C1	4039.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Linifanib,1TMS,isomer #1	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=N[NH]4)C=C2)=C1	3904.3	Semi standard non polar	33892256
Linifanib,1TMS,isomer #1	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=N[NH]4)C=C2)=C1	3575.6	Standard non polar	33892256
Linifanib,1TMS,isomer #1	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=N[NH]4)C=C2)=C1	5205.2	Standard polar	33892256
Linifanib,1TMS,isomer #2	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C)=C1	3810.7	Semi standard non polar	33892256
Linifanib,1TMS,isomer #2	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C)=C1	3440.4	Standard non polar	33892256
Linifanib,1TMS,isomer #2	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C)=C1	5181.5	Standard polar	33892256
Linifanib,1TMS,isomer #3	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C)=C1	3831.7	Semi standard non polar	33892256
Linifanib,1TMS,isomer #3	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C)=C1	3401.0	Standard non polar	33892256
Linifanib,1TMS,isomer #3	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C)=C1	5151.1	Standard polar	33892256
Linifanib,1TMS,isomer #4	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C)C=C2)=C1	3945.0	Semi standard non polar	33892256
Linifanib,1TMS,isomer #4	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C)C=C2)=C1	3507.7	Standard non polar	33892256
Linifanib,1TMS,isomer #4	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C)C=C2)=C1	5091.3	Standard polar	33892256
Linifanib,2TMS,isomer #1	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)=C1	3778.8	Semi standard non polar	33892256
Linifanib,2TMS,isomer #1	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)=C1	3569.9	Standard non polar	33892256
Linifanib,2TMS,isomer #1	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)=C1	4756.6	Standard polar	33892256
Linifanib,2TMS,isomer #2	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)=C1	3818.4	Semi standard non polar	33892256
Linifanib,2TMS,isomer #2	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)=C1	3451.5	Standard non polar	33892256
Linifanib,2TMS,isomer #2	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)=C1	4769.3	Standard polar	33892256
Linifanib,2TMS,isomer #3	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)=C1	3923.5	Semi standard non polar	33892256
Linifanib,2TMS,isomer #3	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)=C1	3533.0	Standard non polar	33892256
Linifanib,2TMS,isomer #3	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)=C1	4719.2	Standard polar	33892256
Linifanib,2TMS,isomer #4	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=N[NH]4)C=C2)=C1	3868.4	Semi standard non polar	33892256
Linifanib,2TMS,isomer #4	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=N[NH]4)C=C2)=C1	3653.9	Standard non polar	33892256
Linifanib,2TMS,isomer #4	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=N[NH]4)C=C2)=C1	4688.9	Standard polar	33892256
Linifanib,2TMS,isomer #5	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	3689.9	Semi standard non polar	33892256
Linifanib,2TMS,isomer #5	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	3353.9	Standard non polar	33892256
Linifanib,2TMS,isomer #5	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	4724.9	Standard polar	33892256
Linifanib,2TMS,isomer #6	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	3764.7	Semi standard non polar	33892256
Linifanib,2TMS,isomer #6	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	3418.5	Standard non polar	33892256
Linifanib,2TMS,isomer #6	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	4675.3	Standard polar	33892256
Linifanib,2TMS,isomer #7	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	3778.6	Semi standard non polar	33892256
Linifanib,2TMS,isomer #7	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	3335.0	Standard non polar	33892256
Linifanib,2TMS,isomer #7	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	4665.5	Standard polar	33892256
Linifanib,3TMS,isomer #1	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	3691.8	Semi standard non polar	33892256
Linifanib,3TMS,isomer #1	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	3446.9	Standard non polar	33892256
Linifanib,3TMS,isomer #1	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	4387.1	Standard polar	33892256
Linifanib,3TMS,isomer #2	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	3791.0	Semi standard non polar	33892256
Linifanib,3TMS,isomer #2	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	3487.9	Standard non polar	33892256
Linifanib,3TMS,isomer #2	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	4355.2	Standard polar	33892256
Linifanib,3TMS,isomer #3	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)=C1	3711.8	Semi standard non polar	33892256
Linifanib,3TMS,isomer #3	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)=C1	3672.7	Standard non polar	33892256
Linifanib,3TMS,isomer #3	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)=C1	4292.0	Standard polar	33892256
Linifanib,3TMS,isomer #4	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	3801.7	Semi standard non polar	33892256
Linifanib,3TMS,isomer #4	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	3373.1	Standard non polar	33892256
Linifanib,3TMS,isomer #4	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	4371.7	Standard polar	33892256
Linifanib,3TMS,isomer #5	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)=C1	3742.3	Semi standard non polar	33892256
Linifanib,3TMS,isomer #5	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)=C1	3547.3	Standard non polar	33892256
Linifanib,3TMS,isomer #5	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)=C1	4310.0	Standard polar	33892256
Linifanib,3TMS,isomer #6	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)=C1	3876.6	Semi standard non polar	33892256
Linifanib,3TMS,isomer #6	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)=C1	3600.8	Standard non polar	33892256
Linifanib,3TMS,isomer #6	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)=C1	4426.6	Standard polar	33892256
Linifanib,3TMS,isomer #7	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	3672.5	Semi standard non polar	33892256
Linifanib,3TMS,isomer #7	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	3294.4	Standard non polar	33892256
Linifanib,3TMS,isomer #7	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	4343.2	Standard polar	33892256
Linifanib,4TMS,isomer #1	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	3688.1	Semi standard non polar	33892256
Linifanib,4TMS,isomer #1	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	3384.9	Standard non polar	33892256
Linifanib,4TMS,isomer #1	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	4061.4	Standard polar	33892256
Linifanib,4TMS,isomer #2	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	3659.6	Semi standard non polar	33892256
Linifanib,4TMS,isomer #2	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	3572.1	Standard non polar	33892256
Linifanib,4TMS,isomer #2	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	3975.3	Standard polar	33892256
Linifanib,4TMS,isomer #3	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	3721.5	Semi standard non polar	33892256
Linifanib,4TMS,isomer #3	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	3585.6	Standard non polar	33892256
Linifanib,4TMS,isomer #3	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	4130.7	Standard polar	33892256
Linifanib,4TMS,isomer #4	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	3735.3	Semi standard non polar	33892256
Linifanib,4TMS,isomer #4	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	3503.4	Standard non polar	33892256
Linifanib,4TMS,isomer #4	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	4144.7	Standard polar	33892256
Linifanib,5TMS,isomer #1	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	3671.5	Semi standard non polar	33892256
Linifanib,5TMS,isomer #1	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	3535.1	Standard non polar	33892256
Linifanib,5TMS,isomer #1	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NN4[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)=C1	3860.5	Standard polar	33892256
Linifanib,1TBDMS,isomer #1	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)=C1	4166.1	Semi standard non polar	33892256
Linifanib,1TBDMS,isomer #1	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)=C1	3753.2	Standard non polar	33892256
Linifanib,1TBDMS,isomer #1	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)=C1	5172.5	Standard polar	33892256
Linifanib,1TBDMS,isomer #2	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	4089.4	Semi standard non polar	33892256
Linifanib,1TBDMS,isomer #2	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	3640.8	Standard non polar	33892256
Linifanib,1TBDMS,isomer #2	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	5128.0	Standard polar	33892256
Linifanib,1TBDMS,isomer #3	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	4089.3	Semi standard non polar	33892256
Linifanib,1TBDMS,isomer #3	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	3568.5	Standard non polar	33892256
Linifanib,1TBDMS,isomer #3	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	5113.6	Standard polar	33892256
Linifanib,1TBDMS,isomer #4	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C(C)(C)C)C=C2)=C1	4162.1	Semi standard non polar	33892256
Linifanib,1TBDMS,isomer #4	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C(C)(C)C)C=C2)=C1	3645.8	Standard non polar	33892256
Linifanib,1TBDMS,isomer #4	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C(C)(C)C)C=C2)=C1	5004.3	Standard polar	33892256
Linifanib,2TBDMS,isomer #1	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	4198.6	Semi standard non polar	33892256
Linifanib,2TBDMS,isomer #1	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	3974.7	Standard non polar	33892256
Linifanib,2TBDMS,isomer #1	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	4778.3	Standard polar	33892256
Linifanib,2TBDMS,isomer #2	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	4222.8	Semi standard non polar	33892256
Linifanib,2TBDMS,isomer #2	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	3875.3	Standard non polar	33892256
Linifanib,2TBDMS,isomer #2	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	4792.4	Standard polar	33892256
Linifanib,2TBDMS,isomer #3	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)=C1	4308.8	Semi standard non polar	33892256
Linifanib,2TBDMS,isomer #3	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)=C1	3907.3	Standard non polar	33892256
Linifanib,2TBDMS,isomer #3	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)=C1	4692.7	Standard polar	33892256
Linifanib,2TBDMS,isomer #4	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)=C1	4302.1	Semi standard non polar	33892256
Linifanib,2TBDMS,isomer #4	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)=C1	4003.1	Standard non polar	33892256
Linifanib,2TBDMS,isomer #4	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)=C1	4668.5	Standard polar	33892256
Linifanib,2TBDMS,isomer #5	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4195.9	Semi standard non polar	33892256
Linifanib,2TBDMS,isomer #5	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3796.0	Standard non polar	33892256
Linifanib,2TBDMS,isomer #5	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4755.0	Standard polar	33892256
Linifanib,2TBDMS,isomer #6	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4169.9	Semi standard non polar	33892256
Linifanib,2TBDMS,isomer #6	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	3794.6	Standard non polar	33892256
Linifanib,2TBDMS,isomer #6	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4667.1	Standard polar	33892256
Linifanib,2TBDMS,isomer #7	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4174.8	Semi standard non polar	33892256
Linifanib,2TBDMS,isomer #7	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	3659.3	Standard non polar	33892256
Linifanib,2TBDMS,isomer #7	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4659.8	Standard polar	33892256
Linifanib,3TBDMS,isomer #1	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4295.1	Semi standard non polar	33892256
Linifanib,3TBDMS,isomer #1	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4098.3	Standard non polar	33892256
Linifanib,3TBDMS,isomer #1	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4523.5	Standard polar	33892256
Linifanib,3TBDMS,isomer #2	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4302.8	Semi standard non polar	33892256
Linifanib,3TBDMS,isomer #2	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4089.1	Standard non polar	33892256
Linifanib,3TBDMS,isomer #2	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4457.7	Standard polar	33892256
Linifanib,3TBDMS,isomer #3	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	4290.1	Semi standard non polar	33892256
Linifanib,3TBDMS,isomer #3	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	4213.5	Standard non polar	33892256
Linifanib,3TBDMS,isomer #3	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	4403.4	Standard polar	33892256
Linifanib,3TBDMS,isomer #4	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4320.6	Semi standard non polar	33892256
Linifanib,3TBDMS,isomer #4	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4002.2	Standard non polar	33892256
Linifanib,3TBDMS,isomer #4	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4470.6	Standard polar	33892256
Linifanib,3TBDMS,isomer #5	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	4317.0	Semi standard non polar	33892256
Linifanib,3TBDMS,isomer #5	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	4133.4	Standard non polar	33892256
Linifanib,3TBDMS,isomer #5	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)=C1	4416.8	Standard polar	33892256
Linifanib,3TBDMS,isomer #6	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)=C1	4431.0	Semi standard non polar	33892256
Linifanib,3TBDMS,isomer #6	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)=C1	4140.1	Standard non polar	33892256
Linifanib,3TBDMS,isomer #6	CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)=C1	4492.3	Standard polar	33892256
Linifanib,3TBDMS,isomer #7	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4268.2	Semi standard non polar	33892256
Linifanib,3TBDMS,isomer #7	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3902.3	Standard non polar	33892256
Linifanib,3TBDMS,isomer #7	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4470.7	Standard polar	33892256
Linifanib,4TBDMS,isomer #1	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4403.7	Semi standard non polar	33892256
Linifanib,4TBDMS,isomer #1	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4215.8	Standard non polar	33892256
Linifanib,4TBDMS,isomer #1	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4270.1	Standard polar	33892256
Linifanib,4TBDMS,isomer #2	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4424.5	Semi standard non polar	33892256
Linifanib,4TBDMS,isomer #2	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4338.9	Standard non polar	33892256
Linifanib,4TBDMS,isomer #2	CC1=CC=C(F)C(N(C(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[NH]4)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4186.5	Standard polar	33892256
Linifanib,4TBDMS,isomer #3	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4413.5	Semi standard non polar	33892256
Linifanib,4TBDMS,isomer #3	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4295.3	Standard non polar	33892256
Linifanib,4TBDMS,isomer #3	CC1=CC=C(F)C(N(C(=O)NC2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4281.7	Standard polar	33892256
Linifanib,4TBDMS,isomer #4	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4435.2	Semi standard non polar	33892256
Linifanib,4TBDMS,isomer #4	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4274.9	Standard non polar	33892256
Linifanib,4TBDMS,isomer #4	CC1=CC=C(F)C(NC(=O)N(C2=CC=C(C3=CC=CC4=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NN4[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	4290.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Linifanib GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2594000000-d199f97c74828715dfe5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linifanib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linifanib 10V, Positive-QTOF	splash10-004i-0009000000-38a1bdd3755f181b3719	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linifanib 20V, Positive-QTOF	splash10-0fb9-0696000000-7d71e3e219006cf45d58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linifanib 40V, Positive-QTOF	splash10-0a4i-1921000000-bb71cffac076553ae930	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linifanib 10V, Negative-QTOF	splash10-00di-0090000000-cd0fd9328457ddad07c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linifanib 20V, Negative-QTOF	splash10-00di-4495000000-0aa1a391e1342371b88a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linifanib 40V, Negative-QTOF	splash10-00xr-9441000000-6553673c45af46ed636b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9660475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Linifanib

METLIN ID

Not Available

PubChem Compound

11485656

PDB ID

Not Available

ChEBI ID

91435

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Linifanib (HMDB0254099)

MOL for HMDB0254099 (Linifanib)

3D MOL for HMDB0254099 (Linifanib)

3D SDF for HMDB0254099 (Linifanib)

3D-SDF for HMDB0254099 (Linifanib)

PDB for HMDB0254099 (Linifanib)

3D PDB for HMDB0254099 (Linifanib)

SMILES for HMDB0254099 (Linifanib)

INCHI for HMDB0254099 (Linifanib)

Structure for HMDB0254099 (Linifanib)

3D Structure for HMDB0254099 (Linifanib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra