447982
  -OEChem-02282017313D

 36 37  0     1  0  0  0  0  0999 V2000
   -3.9003   -2.6075   -0.2832 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    2.0385   -0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    2.7858    1.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -2.1638   -2.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.5418    0.8507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -0.1750   -0.7250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -0.4468    1.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1004    0.8540    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -0.9627    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    0.9382   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -1.3269   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -1.3226   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -1.0726    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    2.0127    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    2.1372   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -1.8064   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -1.5520    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927   -1.9187    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    3.1172   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    3.0135   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -0.2085    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046   -0.1006   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -1.2449   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -0.7898    2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    2.4594   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    1.8914   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    2.9897   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -1.6391    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827   -2.2910   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    4.0715   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    3.0561    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696   -3.4948    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263    3.8238   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235    2.0551   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    3.0551   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -2.0205   -2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04331

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=C(C)NC(=S)N[C@H]1C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1

> <INCHI_KEY>
LOBCDGHHHHGHFA-LBPRGKRZSA-N

> <FORMULA>
C14H16N2O3S

> <MOLECULAR_WEIGHT>
292.353

> <EXACT_MASS>
292.088163078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0043315571512368405

> <JCHEM_AVERAGE_POLARIZABILITY>
30.218878783636104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.8266066176666673

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.895198956623267

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.374902935295587

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9689438751201145

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
81.4057

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

$$$$