Mrv1909 04202015502D          

 32 36  0  0  0  0            999 V2000
    5.4704   -3.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746   -4.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -4.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867   -4.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -3.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -3.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -4.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -3.5762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -4.9402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395   -3.7940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -0.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    0.5345    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -2.2592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 17 32  2  0  0  0  0
  5 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15674

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC2=C(C=C1)N(CCCC(F)(F)F)C(CN1C(=O)C3(CC3)C3=C1C=C(F)C=C3)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2

> <INCHI_KEY>
JOPCJJSYRPUEDS-UHFFFAOYSA-N

> <FORMULA>
C23H22F4N4O

> <MOLECULAR_WEIGHT>
446.45

> <EXACT_MASS>
446.172973996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9946453507330559

> <JCHEM_AVERAGE_POLARIZABILITY>
44.165506271705205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-1,3-benzodiazol-2-yl]methyl}-6'-fluoro-1',2'-dihydrospiro[cyclopropane-1,3'-indol]-2'-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.661495686666667

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.075547175519212

> <JCHEM_POLAR_SURFACE_AREA>
64.15

> <JCHEM_REFRACTIVITY>
111.06759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(argentiooxy)silver

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15674

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sisunatovir

> <SYNONYMS>
Sisunatovir

$$$$