9824562
  -OEChem-02092012193D

 49 50  0     1  0  0  0  0  0999 V2000
    2.4926    2.3091   -2.1767 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    3.3615   -0.4602 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276    2.2435   -1.7694 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -2.0098   -1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -5.0517    0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -3.6148    1.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    1.4013    0.5615 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9123    2.5106    1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6745    1.7028    1.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -1.9447   -0.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    1.5809    1.0850 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0037    2.5023    0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -3.8315   -0.1867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9020   -3.0076   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -3.1280    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -4.1861   -1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -1.0545    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    0.0971   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    0.9744   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -0.8972   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -1.3287    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666    0.7001    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -0.4515    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -0.9923    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    0.3310   -1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047    2.1993   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401    1.3691   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    0.1408    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    1.4641   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    2.6012    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733    4.0094    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -2.5660    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -3.6660   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451   -3.3155   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -4.8415   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -4.7451   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -1.6578   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -5.5723    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    0.3023   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -2.1970    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224   -0.6773    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -1.9334    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177    0.4104   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -0.0118    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    2.4147   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    3.3591   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5680    4.0452    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9183    4.6810    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9357    4.3373   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  0  0  0  0
  6 15  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 30  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 37  1  0  0  0  0
 11 22  1  0  0  0  0
 12 27  1  0  0  0  0
 12 30  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 26  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 41  1  0  0  0  0
 24 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 29  2  0  0  0  0
 25 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 31  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <DATABASE_ID>
DB07423

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=CC=C(OC[C@](C)(O)C(=O)NC2=CC=C(C(=C2)C(F)(F)F)[N+]([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1

> <INCHI_KEY>
YVXVTLGIDOACBJ-SFHVURJKSA-N

> <FORMULA>
C19H18F3N3O6

> <MOLECULAR_WEIGHT>
441.3579

> <EXACT_MASS>
441.114769938

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6646509064627067e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.809926980677794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7380229563333334

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.05718452764153

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.59438663321961

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036805352115995

> <JCHEM_POLAR_SURFACE_AREA>
130.8

> <JCHEM_REFRACTIVITY>
104.7912

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$