Mrv1718009191818372D          

 30 32  0  0  0  0            999 V2000
    0.4651   -2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -4.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702   -4.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551   -3.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -4.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -4.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -1.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949   -6.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756   -3.7535    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0305   -7.0045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -5.9151    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -6.5863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -2.2331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -3.9898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -3.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -4.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279   -1.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -0.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624   -0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 14 12  2  0  0  0  0
 15 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25  8  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  2  0  0  0  0
 27 11  1  0  0  0  0
 27 14  1  0  0  0  0
 13  8  1  0  0  0  0
 22 13  1  0  0  0  0
 28  7  3  0  0  0  0
 23 22  1  0  0  0  0
 23 29  2  0  0  0  0
 23 16  1  0  0  0  0
 16 30  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 24  1  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02135

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)NN(CN2C=CC(=C(OC3=CC(=CC(Cl)=C3)C#N)C2=O)C(F)(F)F)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H11ClF3N5O4/c1-24-15(28)23-26(16(24)29)8-25-3-2-12(17(19,20)21)13(14(25)27)30-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,23,28)

> <INCHI_KEY>
ASRRTCGVOYDHBZ-UHFFFAOYSA-N

> <FORMULA>
C17H11ClF3N5O4

> <MOLECULAR_WEIGHT>
441.75

> <EXACT_MASS>
441.045166

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74304770338225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.9834913523333335

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.477532999573814

> <JCHEM_PKA_STRONGEST_BASIC>
-5.219906743438485

> <JCHEM_POLAR_SURFACE_AREA>
105.97999999999999

> <JCHEM_REFRACTIVITY>
97.32930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-5-({1-[(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)methyl]-2-oxo-4-(trifluoromethyl)pyridin-3-yl}oxy)benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02135

> <NAME>
Doravirine M9 Metabolite

> <UNII>
68YY6J2MH4

$$$$