327
  Mrv0541 02241213082D          

 15 16  0  0  0  0            999 V2000
    0.7811    0.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3812    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232    0.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    1.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    0.7089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -0.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -0.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  1  8  1  0  0  0  0
  1 15  1  6  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07001

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCC)COC2=C(SC=C2)C(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=JIIBOYBTIWHZFJ-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.659659826343763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
210.08268377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-propyl-2H,3H,4H,5H-thieno[2,3-f][1,4]oxazepin-5-imine

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.138674938

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
210.296

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.396205487864539

> <JCHEM_POLAR_SURFACE_AREA>
45.11

> <JCHEM_REFRACTIVITY>
67.43299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-propyl-2H,3H,4H-thieno[2,3-f][1,4]oxazepin-5-imine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07001

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine

$$$$