332
  Mrv0541 02241213082D          

 24 27  0  0  0  0            999 V2000
   -0.8590   -1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -1.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -0.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    0.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.3095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5082   -0.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806    0.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991   -1.0274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -2.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  6  0  0  0
  8 10  1  0  0  0  0
  9 24  1  1  0  0  0
 10 11  1  0  0  0  0
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 14 19  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07007

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(COC2=CC=C3CCNCC3=C2)COC2=C(SC=C2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1

> <INCHI_KEY>
UDFXWCLBONUMNA-CYBMUJFWSA-N

> <FORMULA>
C17H19N3O2S

> <MOLECULAR_WEIGHT>
329.417

> <EXACT_MASS>
329.119797557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0596516848489488

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31051099477156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.003129533

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.21378495414899

> <JCHEM_PKA_STRONGEST_BASIC>
8.885170869357907

> <JCHEM_POLAR_SURFACE_AREA>
68.87

> <JCHEM_REFRACTIVITY>
90.37640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07007

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

$$$$