15991573
  -OEChem-10051720533D

 48 51  0     0  0  0  0  0  0999 V2000
   -6.6938   -3.2306    0.2017 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -3.7332   -0.0894 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711   -2.9314    1.8188 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    3.1490   -0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    1.0457   -0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -2.3883    0.6745 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   -2.1743   -1.6677 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175   -3.8031   -0.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    1.8558    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    0.7623    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    3.1747    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    1.5792    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    2.6168   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    0.3567   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -0.7054   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    4.2124    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425    0.1107    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    3.9335    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -1.3713    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    3.5125    0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -0.9447    1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    2.3270   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737    0.4586   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -1.1598   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -0.8312    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -1.4080   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563    1.1902   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1604   -0.6857   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097    0.6134   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007   -2.7343   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265   -2.7969    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.5481   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.8595   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    5.2440    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    0.4092    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    4.7547    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    3.0270    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811    3.2087    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.5904    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -1.4381    2.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    0.4475    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -0.7069   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238   -1.3952    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493    2.1969   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1429   -1.1176   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6914    1.1748   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307   -4.1012   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484   -4.2580    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 22  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 41  1  0  0  0  0
  6 19  2  0  0  0  0
  6 30  1  0  0  0  0
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 26 28  1  0  0  0  0
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 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06925

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YEIASMOUYNOXGA-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=CC=C(C=C1C1=CC=C2N=C(N)N=CC2=C1)C(=O)NC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)

> <INCHI_KEY>
YEIASMOUYNOXGA-UHFFFAOYSA-N

> <FORMULA>
C23H17F3N4O

> <MOLECULAR_WEIGHT>
422.4025

> <EXACT_MASS>
422.135445801

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01037587150353395

> <JCHEM_AVERAGE_POLARIZABILITY>
42.02791643110236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
5.405302645000001

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.803023473918945

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.521876991945016

> <JCHEM_PKA_STRONGEST_BASIC>
4.0386219862377795

> <JCHEM_POLAR_SURFACE_AREA>
80.9

> <JCHEM_REFRACTIVITY>
115.1315

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$