625
  Mrv0541 02231214492D          

 21 23  0  0  1  0            999 V2000
    5.9914    0.3836    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.0255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.1015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310   -2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -2.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9041   -1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  1  0  0  0
 12 14  3  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00625

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1

> <INCHI_KEY>
XPOQHMRABVBWPR-ZDUSSCGKSA-N

> <FORMULA>
C14H9ClF3NO2

> <MOLECULAR_WEIGHT>
315.675

> <EXACT_MASS>
315.027390859

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9928575778979976e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.811455786044384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.456526315666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.523443377040435

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4900395586410093

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
71.34230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00625

> <SECONDARY_ACCESSION_NUMBERS>
APRD00059; DB07709

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Efavirenz

> <SYNONYMS>
(S)-6-chloro-4-(Cyclopropylethynyl)-1,4-dihydro-(S)-6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one; (S)-6-chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one; 6-chloro-4-(2-cyclopropyl-1-ethynyl)-4-trifluoromethyl-(4S)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one; Efavirenz; Éfavirenz; Efavirenzum

> <PRODUCTS>
Apo-efavirenz-emtricitabine-tenofovir; Atripla; Atripla Access; Auro-efavirenz; Auro-efavirenz-emtricitabine-tenofovir; Efavirenz; Efavirenz Teva; Efavirenz, Emtricitabine And Tenofovir Disoproxil Fumarate; Efavirenz, Emtricitabine and Tenofovir Disoproxil Fumarate; Efavirenz, Lamivudine and Tenofovir Disoproxil Fumarate; Efavirenz, emtricitabine and tenofovir disoproxil fumarate; Efavirenz/emtricita Bine/tenofovir Disoproxil Mylan; Efavirenz/emtricitabine/ Tenofovir Disoproxil Krka; Efavirenz/emtricitabine/ Tenofovir Disoproxil Zentiva; Jamp Efavirenz/emtricitabine/tenofovir Disoproxil Fumarate; Jamp-efavirenz; Mylan-efavirenz; Mylan-efavirenz/emtricitabine/tenofovir Disoproxil Fumarate; PMS-efavirenz-emtricitabine-tenofovir; Riva-efavirenz/emtricitabine/tenofovir; Sandoz Efavirenz/emtricitabine/tenofovir; Stocrin; Sustiva; Sustiva 100mg; Sustiva 200mg; Sustiva 50mg; Sustiva Tablets; Symfi; Symfi Lo; Teva-efavirenz; Teva-efavirenz/emtricitabine/tenofovir

> <INTERNATIONAL_BRANDS>
E.F.; Efavir; Efcure; Efferven; Estiva; Evirenz; Viranz

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