24892822
  -OEChem-10051721023D

 41 42  0     1  0  0  0  0  0999 V2000
    4.5748   -4.1765    1.4206 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -2.2812   -1.7587 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035   -2.7829   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6061   -1.6290   -1.6072 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309   -3.7902   -0.5890 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    4.4082    0.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.9420   -0.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290    3.6861    0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.7461   -0.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1642   -0.7834    1.3312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    3.1686   -0.4251 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9277    2.0914   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144    2.9082    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    3.3110   -1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    1.2114    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.0249   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245   -0.5016   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    1.8717    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -0.2502   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    0.1586    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    1.3453    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -1.7758   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -1.4399   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -0.2756    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -2.6548   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   -1.4906    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -2.6802    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224   -0.3616    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    1.8451    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    2.4875   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    3.5616   -2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    4.1366   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634    2.4142   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591    1.1909   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    4.6553   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -0.4822   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896    2.7927    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253    1.8714    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014   -1.4257   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    0.6229    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4696   -1.4961    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 35  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
 10 28  3  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
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 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
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 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07419

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@](O)(COC1=CC=C(Cl)C(F)=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1

> <INCHI_KEY>
SSFVOEAXHZGTRJ-KRWDZBQOSA-N

> <FORMULA>
C18H13ClF4N2O3

> <MOLECULAR_WEIGHT>
416.754

> <EXACT_MASS>
416.055082819

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.157258442584076e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.21789699597984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.163171200666667

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.823676206846297

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.946097777423835

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0366800037433705

> <JCHEM_POLAR_SURFACE_AREA>
82.35

> <JCHEM_REFRACTIVITY>
94.35050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$