24894153
  -OEChem-10051720543D

 22 23  0     1  0  0  0  0  0999 V2000
    2.5803   -0.3774    0.0359 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664    1.4398   -0.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -1.7398   -0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -2.7776    0.3966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    0.5083    0.3351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9500   -0.6230   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    0.9864   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -0.3291    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821    1.2892    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.6158    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    1.9233   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    1.3158   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    0.1460    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -1.0069   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -0.2981   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    1.7079   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024    2.1358    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140    0.6556    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    2.9974   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    1.7905   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -2.7779    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -3.6674    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07003

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$