329
  Mrv0541 02241213082D          

 13 14  0  0  0  0            999 V2000
   -1.8073    0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    0.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    0.6862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9411    1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -1.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -0.7246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4 12  1  0  0  0  0
  4 13  1  6  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07003

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CN=C(N)C2=C(O1)C=CS2

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1

> <INCHI_KEY>
TUOXPJFCQDMQOX-YFKPBYRVSA-N

> <FORMULA>
C8H10N2OS

> <MOLECULAR_WEIGHT>
182.243

> <EXACT_MASS>
182.051383642

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3410015042612916

> <JCHEM_AVERAGE_POLARIZABILITY>
18.69068948459517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.1176505446666667

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.7138718719755195

> <JCHEM_POLAR_SURFACE_AREA>
47.61

> <JCHEM_REFRACTIVITY>
48.0152

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07003

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

$$$$