Mrv1718010261720042D          

 30 32  0  0  1  0            999 V2000
    0.0000    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   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
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5303   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -3.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -3.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -4.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662   -3.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342   -4.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -4.8511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244   -5.1612    0.0000 H   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
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  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 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.9140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -2.8123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -1.7517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01653

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)O[C@@](C#CC2([H])C([H])([H])C2([H])[H])(C2=C1C(O)=C([H])C(Cl)=C2[H])C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClF3NO3/c15-8-5-9-11(10(20)6-8)19-12(21)22-13(9,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/t13-/m0/s1

> <INCHI_KEY>
OOVOMPCQLMFEDT-ZDUSSCGKSA-N

> <FORMULA>
C14H9ClF3NO3

> <MOLECULAR_WEIGHT>
331.68

> <EXACT_MASS>
331.0223053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.724848924360558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-6-chloro-4-(2-cyclopropylethynyl)-8-hydroxy-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.152960994

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.854643640118148

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.664554226276455

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9924156816299226

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
73.32320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-6-chloro-4-(2-cyclopropylethynyl)-8-hydroxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01653

> <NAME>
8-OH-efavirenz

> <UNII>
P8S49CKH6L

$$$$