10450387
  -OEChem-05201911083D

 36 38  0     1  0  0  0  0  0999 V2000
   -1.3094   -3.3887    0.1575 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    0.8799    2.3024 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894    0.2384   -2.2294 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    0.1990    1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -0.6549    0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577   -2.0460   -0.1886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951    3.5701   -0.3561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   -0.0774    0.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3522   -0.5036   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -0.4745    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -0.1287   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705    0.0866   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352    0.1859    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -2.0354    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876    1.5697   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072   -0.7549   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447   -0.1168   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021    2.1114   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526    0.5453    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    0.2300   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    0.5647    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    1.0173    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -0.0037   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -1.5746   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -0.1965    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -1.5456    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407    1.9338   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    1.9531    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -0.5561   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -2.8654   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833   -0.3737   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9191    1.7643   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671    1.7773    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392    0.8402    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359    3.9123   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    3.9085   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15288

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCC1=CNC(=S)N1[C@H]1COC2=C(C1)C=C(F)C=C2F

> <INCHI_IDENTIFIER>
InChI=1S/C14H15F2N3OS/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21/h3,5-6,11H,1-2,4,7,17H2,(H,18,21)/t11-/m1/s1

> <INCHI_KEY>
CWWWTTYMUOYSQA-LLVKDONJSA-N

> <FORMULA>
C14H15F2N3OS

> <MOLECULAR_WEIGHT>
311.35

> <EXACT_MASS>
311.090389615

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.178935389717907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-aminoethyl)-1-[(3R)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-yl]-2,3-dihydro-1H-imidazole-2-thione

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.6925803649145212

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.345622062627442

> <JCHEM_PKA_STRONGEST_BASIC>
8.954809460030111

> <JCHEM_POLAR_SURFACE_AREA>
50.519999999999996

> <JCHEM_REFRACTIVITY>
81.08270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 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

$$$$