Mrv1718009071815552D          

 28 31  0  0  0  0            999 V2000
    1.5003    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497    1.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -0.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749   -0.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -0.4561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9589   -0.8688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0965   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589    0.7814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2445    0.3688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4598    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    0.3688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6736   -0.4561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3880   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    0.6708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -0.1541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    1.4959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 17 16  1  6  0  0  0
 13 18  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 17 21  1  0  0  0  0
 14 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 23  1  6  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002799

> <DATABASE_NAME>
drugbank

> <SMILES>
O.FC(F)(F)C1=CC=C(C=C1)C(=O)NN1C(=O)[C@H]2[C@H]([C@H]3C=C[C@@H]2[C@@H]2C[C@H]32)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H15F3N2O3.H2O/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27;/h1-6,10-15H,7H2,(H,23,25);1H2/t10-,11+,12+,13-,14-,15+;

> <INCHI_KEY>
QRHXYGPOQKLBJP-NPIFKJBVSA-N

> <FORMULA>
C19H17F3N2O4

> <MOLECULAR_WEIGHT>
394.35

> <EXACT_MASS>
394.114041524

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.92064831079674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide hydrate

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.0746202326666667

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.151934700883823

> <JCHEM_PKA_STRONGEST_BASIC>
-6.185050488298548

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
89.44590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002799

> <NAME>
Tecovirimat monohydrate

> <DRUG_DRUGBANK_ID>
DB12020

> <DRUG_NAME>
Tecovirimat

> <CAS_NUMBER>
1162664-19-8

> <UNII>
SB96YO2BR8

$$$$