118435360
  -OEChem-05201910503D

 49 52  0     1  0  0  0  0  0999 V2000
    4.4113    0.2640    2.7561 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.4460   -0.6024 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4499   -2.0608    1.2607 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0141   -3.0040   -0.0726 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -1.2830   -1.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    3.0016   -0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1630   -0.7437   -0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    0.7831    0.1225 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796    0.2105   -0.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    1.7693    1.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.9100   -0.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -0.1884   -0.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -1.3171    0.5820 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6946   -0.0457   -0.3036 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8408   -2.2202    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905   -2.5084   -1.0672 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0527   -0.4818   -1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -0.9815    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    0.7464   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3670   -3.3158   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    0.9697    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    1.2094   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    2.4860   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144    1.7871   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    1.1545   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    1.9316   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310    1.2892   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -0.7778   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780   -0.0912   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1992   -1.9392    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -1.9144    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259   -1.7390    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921   -3.1613    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -3.0729   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -1.0406   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    0.3923   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970   -0.6093    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -1.8851    2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -2.7639   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391   -3.5074   -2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138   -4.2755   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    3.4276   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    2.2445    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    1.9078    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090   -0.0789   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    3.0085   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8486    1.8683   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -1.8568    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4882   -1.9613    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 24  2  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  2  0  0  0  0
  9 19  2  0  0  0  0
  9 22  1  0  0  0  0
 10 21  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 45  1  0  0  0  0
 12 25  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15105

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)C1=NC(NC(=O)C2=NC=C(OC(F)F)C=C2)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1

> <INCHI_KEY>
ZLZUHACSRMOLLV-RAALSFIWSA-N

> <FORMULA>
C18H19F2N5O3S2

> <MOLECULAR_WEIGHT>
455.5

> <EXACT_MASS>
455.089738166

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
43.368100565750524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4H,4aH,5H,6H,8H,8aH-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl}-5-(difluoromethoxy)pyridine-2-carboxamide

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.165137365666665

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.111111270456352

> <JCHEM_PKA_STRONGEST_BASIC>
6.9545919572717345

> <JCHEM_POLAR_SURFACE_AREA>
111.72

> <JCHEM_REFRACTIVITY>
109.202

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-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

$$$$