49837968
  -OEChem-10051722483D

 43 46  0     1  0  0  0  0  0999 V2000
    2.6361    1.8862   -1.9560 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -2.6001    0.1206 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3402    2.1519    0.1523 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.9228    2.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403   -2.3618   -0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    0.1091   -0.6346 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    0.7094   -2.7989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -0.4769    0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    1.0088    0.1680 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    0.2126    0.4821 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9493    1.6869    0.8293 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9678   -0.2177    1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    2.0817    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    2.6360   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -0.7065    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    0.7846   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -0.1728    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.0780    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -1.0105    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   -2.9157   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -2.3820   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902   -1.1567   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -0.3092   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3638   -0.8774   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4712   -0.0392   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    1.7923    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932    1.3224    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    1.7580    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -1.0314    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -0.5245    2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    2.9079    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    2.3624    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    3.5200   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    3.0078   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    0.8875    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -3.9833   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973   -3.0951   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530    1.2537   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    0.1070   -2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    0.5304    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057   -1.9390   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4711   -0.4456   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    2.8461    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 40  1  0  0  0  0
  9 23  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12547

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=N[C@]2(COC[C@H]2CS1)C1=C(F)C=CC(NC(=O)C2=CC=C(F)C=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1

> <INCHI_KEY>
NIDRNVHMMDAAIK-YPMLDQLKSA-N

> <FORMULA>
C18H16F2N4O2S

> <MOLECULAR_WEIGHT>
390.41

> <EXACT_MASS>
390.096203271

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.8859623788741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(4aS,7aS)-2-amino-4H,4aH,5H,7H,7aH-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.4505945239999996

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.548282901027681

> <JCHEM_PKA_STRONGEST_BASIC>
7.478383270637882

> <JCHEM_POLAR_SURFACE_AREA>
89.6

> <JCHEM_REFRACTIVITY>
98.783

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(4aS,7aS)-2-amino-4H,4aH,5H,7H-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$