Mrv1909 12181921372D          

 29 31  0  0  0  0            999 V2000
    3.5563   -1.1273    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -1.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -1.9381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -1.9381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -2.7632    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    0.5370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    2.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    2.7632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    1.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    0.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    2.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  3  0  0  0  0
M  END
> <DATABASE_ID>
DB12301

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)NN=C1CN1C=CC(=C(OC2=CC(=CC(Cl)=C2)C#N)C1=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)

> <INCHI_KEY>
ZIAOVIPSKUPPQW-UHFFFAOYSA-N

> <FORMULA>
C17H11ClF3N5O3

> <MOLECULAR_WEIGHT>
425.749

> <EXACT_MASS>
425.050251565

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0023424393636650317

> <JCHEM_AVERAGE_POLARIZABILITY>
36.06456809728003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.2306420240000007

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.664106745717365

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6278033992596526

> <JCHEM_POLAR_SURFACE_AREA>
98.03

> <JCHEM_REFRACTIVITY>
96.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12301

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Doravirine

> <SYNONYMS>
Doravirine; Doravirinum

> <PRODUCTS>
Delstrigo; Pifeltro

$$$$