25400580
  -OEChem-09122312493D

 41 43  0     0  0  0  0  0  0999 V2000
   -2.8556   -1.7917   -1.6422 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    1.6918   -0.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    0.5072    0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -1.9637    1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    3.1370   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003   -0.4960    0.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    0.9981    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -0.2355    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    0.2565    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.2520   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -0.9828    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -1.2277    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    0.4572    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    0.3175    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    2.0334   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384   -0.6452   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    1.1918    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    0.8439   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -0.7335   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1933    1.1035    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.1409    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472    0.3877   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655   -2.8564    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -3.3864   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925    2.2206   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -2.1966    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996    1.9449    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    0.3603   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526    1.9299   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6731   -1.4680   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7597    1.7840    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9406    0.0736    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    0.8569   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166   -0.6947   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989    0.6405   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -3.5385    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409   -2.3081   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -3.4444   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815   -4.1843   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -3.5718   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -3.4099    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18119

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=C(OC)C=C2N=C(OC(=O)C2=C1)C1=CC=CC=C1SC

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO4S/c1-4-22-15-9-12-13(10-14(15)21-2)19-17(23-18(12)20)11-7-5-6-8-16(11)24-3/h5-10H,4H2,1-3H3

> <INCHI_KEY>
JTQBMTFVGGUDPN-UHFFFAOYSA-N

> <FORMULA>
C18H17NO4S

> <MOLECULAR_WEIGHT>
343.4

> <EXACT_MASS>
343.087829205

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003144477010542605

> <JCHEM_AVERAGE_POLARIZABILITY>
36.21473447911349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethoxy-7-methoxy-2-[2-(methylsulfanyl)phenyl]-4H-3,1-benzoxazin-4-one

> <JCHEM_LOGP>
4.026458105333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4982357118266534

> <JCHEM_POLAR_SURFACE_AREA>
57.12

> <JCHEM_REFRACTIVITY>
96.5445

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-ethoxy-7-methoxy-2-[2-(methylsulfanyl)phenyl]-3,1-benzoxazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$