Mrv1909 05201914532D          

 31 35  0  0  0  0            999 V2000
    6.7063    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919    5.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933    4.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961    2.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105    3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4263    3.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034    2.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3651    4.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2421    3.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    2.3595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    3.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    3.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    4.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761    5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -0.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 14 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
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  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
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15145

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC2=C(NCC3(N)COC3)N=C(N=C2C=C1)N1CCS(=O)(=O)C2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)

> <INCHI_KEY>
GAAICKUTDBZCMT-UHFFFAOYSA-N

> <FORMULA>
C22H25N5O3S

> <MOLECULAR_WEIGHT>
439.53

> <EXACT_MASS>
439.167810859

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.99287739159783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-{[(3-aminooxetan-3-yl)methyl]amino}-6-methylquinazolin-2-yl)-2,3,4,5-tetrahydro-1lambda6,4-benzothiazepine-1,1-dione

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
2.3060469229999994

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.560215108981797

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.515555272937933

> <JCHEM_PKA_STRONGEST_BASIC>
8.456077750037505

> <JCHEM_POLAR_SURFACE_AREA>
110.44

> <JCHEM_REFRACTIVITY>
121.4583

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15145

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ziresovir

> <SYNONYMS>
Ziresovir

$$$$