Mrv1909 05201915002D          

 29 32  0  0  1  0            999 V2000
    7.1428   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301   -0.0144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660    0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146   -0.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533    1.1139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3892    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    0.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476   -0.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    0.9933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    1.6181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5689    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816    0.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4457    0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0971    0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1076    2.6326    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  2  0  0  0  0
  5  3  1  6  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 19 21  2  0  0  0  0
 16 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 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
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15208

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)[C@H](CN1CCC2(CC1)OCCC1=C2SC(F)=C1)CC1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C22H26F2N2O2S/c1-25-21(27)17(12-15-4-2-3-5-18(15)23)14-26-9-7-22(8-10-26)20-16(6-11-28-22)13-19(24)29-20/h2-5,13,17H,6-12,14H2,1H3,(H,25,27)/t17-/m0/s1

> <INCHI_KEY>
MZBCQWLYUQJXKA-KRWDZBQOSA-N

> <FORMULA>
C22H26F2N2O2S

> <MOLECULAR_WEIGHT>
420.52

> <EXACT_MASS>
420.168305585

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.771751811475326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({2'-fluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-yl}methyl)-3-(2-fluorophenyl)-N-methylpropanamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.4568555293333327

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.20944784055229

> <JCHEM_PKA_STRONGEST_BASIC>
8.7145036648149

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
109.53140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-03 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>
DB15208

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NOP-1A

$$$$