56655833
  -OEChem-12152013183D

 49 52  0     0  0  0  0  0  0999 V2000
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   -3.6178    1.4479   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069   -3.7150   -0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -3.1643    1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -0.2858   -0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -1.3158    0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    2.1770   -0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480    0.2259   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    0.1530    1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010    0.1248   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802   -1.0950    1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0776   -1.1232   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309   -1.1974   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    1.3575   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.5355   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818   -2.6669   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -0.2993    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    1.0746   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    1.1718   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    0.6954   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    1.9264    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    0.9304   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    0.6027   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348    1.8336    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    2.0993   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    3.4103   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662   -0.6371    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    0.1684    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8307    1.0511    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8294    1.0204   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614    0.1213   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7303   -1.0800    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -1.9858    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429   -2.0156   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262   -1.1279   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4940   -2.1374    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6669   -0.3840   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -1.7624    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -1.4338   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -2.4833   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -3.6215   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    0.2563   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    2.4421    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    0.8677   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    0.0923   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.2786    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    4.0231   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772    3.2825   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    3.9600    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
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  9 12  1  0  0  0  0
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 26 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16304

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN2CCS(=O)(=O)N=C2C(=N1)C1=CC=C(OC2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3

> <INCHI_KEY>
PXJBHEHFVQVDDS-UHFFFAOYSA-N

> <FORMULA>
C19H23N3O3S

> <MOLECULAR_WEIGHT>
373.47

> <EXACT_MASS>
373.146012787

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.9811166560053125e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
40.148859038764634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[4-(cyclohexyloxy)phenyl]-7-methyl-3H,4H-2lambda6-pyrazino[2,1-c][1,2,4]thiadiazine-2,2-dione

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.157982685

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6973290085445434

> <JCHEM_POLAR_SURFACE_AREA>
71.33

> <JCHEM_REFRACTIVITY>
101.107

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$