Mrv1718002281810542D          

 41 46  0  0  0  0            999 V2000
   -0.9316   -0.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    0.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    0.8902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    0.0621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5175   -0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395    1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    0.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    2.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    1.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    2.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    2.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    2.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293    3.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -0.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -1.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316   -1.2215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5175   -3.0434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207   -2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -3.3747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372   -2.2153    0.0000 F   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  2  0  0  0  0
  5 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
  6 14  1  0  0  0  0
  4 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 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  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
  6 24  1  1  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 27  1  0  0  0  0
 29 31  1  0  0  0  0
 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 26 35  2  0  0  0  0
 31 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 30 39  2  0  0  0  0
 35 40  1  0  0  0  0
 34 41  1  0  0  0  0
 28  1  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13997

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12COCCN1C(=O)C1=C(OCOC(=O)OC)C(=O)C=CN1N2[C@H]1C2=CC=C(F)C(F)=C2CSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3/t21-,23+/m1/s1

> <INCHI_KEY>
RZVPBGBYGMDSBG-GGAORHGYSA-N

> <FORMULA>
C27H23F2N3O7S

> <MOLECULAR_WEIGHT>
571.55

> <EXACT_MASS>
571.122477593

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
53.87188121002879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R)-2-[(2S)-12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-dien-11-yl]oxy}methyl methyl carbonate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
3.384470939666666

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5962973892916487

> <JCHEM_POLAR_SURFACE_AREA>
97.85000000000002

> <JCHEM_REFRACTIVITY>
140.76019999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(3R)-2-[(2S)-12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-dien-11-yl]oxy}methyl methyl carbonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13997

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Baloxavir marboxil

> <SYNONYMS>
Baloxavir marboxil

> <PRODUCTS>
Xofluza

$$$$