58460047
  -OEChem-12181916373D

 40 42  0     0  0  0  0  0  0999 V2000
   -2.0571    1.9061    3.2560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -4.5245    1.1336 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -3.1087    1.5903 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -4.1990   -0.2972 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -1.2482   -0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    0.5949   -1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    2.1948    1.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -0.5886   -1.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    1.1247   -0.3136 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    1.8591    0.2425 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    2.3619    1.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915    3.2049   -1.5508 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    0.3894   -1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    1.1430   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.3731   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -1.4242   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.4918   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -1.7009   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -2.6296    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    1.9202    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -3.5914    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231    0.4179   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -0.1202   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    0.6404   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    0.2712    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    1.7925   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    1.4233    1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    2.1840    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054    2.5719   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    1.0934   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -0.1311   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -1.7945   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -3.4864    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170    0.7592   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111   -0.6538   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018    0.6096   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    2.9660    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297    0.3274   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -0.3200    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297    3.0828    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  2  0  0  0  0
  7 20  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 20  1  0  0  0  0
 11 37  1  0  0  0  0
 12 29  3  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
 25 39  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 28 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12301

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZIAOVIPSKUPPQW-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$