Mrv1652306031609372D          

 23 25  0  0  0  0            999 V2000
    0.1867    2.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352    2.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    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
   -0.7145   -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
    0.7145   -0.4125    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    1.8960    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
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    1.2640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    1.1623    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    0.1017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    1.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  3  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 11  1  0  0  0  0
 23 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045720

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC2=C(C=C(Cl)C=C2O)C(O1)(C#CC1(O)CC1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClF3NO4/c15-7-5-8-10(9(20)6-7)19-11(21)23-13(8,14(16,17)18)4-3-12(22)1-2-12/h5-6,20,22H,1-2H2,(H,19,21)

> <INCHI_KEY>
WILFXLMJFSKQRP-UHFFFAOYSA-N

> <FORMULA>
C14H9ClF3NO4

> <MOLECULAR_WEIGHT>
347.67

> <EXACT_MASS>
347.01722

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.604804885544034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-4-[2-(1-hydroxycyclopropyl)ethynyl]-4-(trifluoromethyl)-4H-3,1-benzoxazine-2,8-diol

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
4.3380512326666665

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.258583467094699

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2594894991484757

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4554355000496235

> <JCHEM_POLAR_SURFACE_AREA>
82.28000000000002

> <JCHEM_REFRACTIVITY>
75.8753

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-4-[2-(1-hydroxycyclopropyl)ethynyl]-4-(trifluoromethyl)-3,1-benzoxazine-2,8-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
rac 8,14-Dihydroxy Efavirenz

> <CAS>
1189909-96-3

$$$$