5381
  -OEChem-10051719233D

 46 48  0     0  0  0  0  0  0999 V2000
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    6.7325   -1.1768   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    0.6673    0.5659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -1.3214    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6459   -0.9099    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -0.1271    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168   -2.3046   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -2.0755    1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3140   -0.0208   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026    1.1565   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -0.3173    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118    2.2002   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    0.7230   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372    1.9856   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    0.4861   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.2868   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    0.0498   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -0.7533   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -0.3181   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -0.9361   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223    0.4663    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -0.4895   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459    0.0622    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6393    0.8702    1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6637   -0.4101    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2584   -1.8139    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8988   -3.1416   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326   -1.8162   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248   -2.7320   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863   -2.5615    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -1.3947    2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390   -2.8670    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2793   -0.4517   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3697    0.1152    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -1.3024    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819    3.1995   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    2.8124   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035   -1.2312   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455   -1.5630   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513    0.9834    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4103   -0.9923    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    0.4368   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.7961    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3652    1.9243    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    0.5189    2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
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  5  6  1  0  0  0  0
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 25 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00799

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3

> <INCHI_KEY>
OGQICQVSFDPSEI-UHFFFAOYSA-N

> <FORMULA>
C21H21NO2S

> <MOLECULAR_WEIGHT>
351.462

> <EXACT_MASS>
351.129299611

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.681670895573363e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
40.31083826871929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 6-[2-(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethynyl]pyridine-3-carboxylate

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
5.218740551666667

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.2257417412293548

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
97.88199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$