K02
  Mrv0541 02241213482D          

 26 28  0  0  0  0            999 V2000
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   -1.5689   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788   -3.0145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -2.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -1.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -1.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535   -2.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -1.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0815   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    0.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -0.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -0.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 26  1  1  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
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 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08033

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C)CCC2=C(C1)C(C(=O)N(CC)CC)=C(NC(=O)C1=CC=CS1)S2

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/t12-/m1/s1

> <INCHI_KEY>
UQKSYQYWUHUIEH-GFCCVEGCSA-N

> <FORMULA>
C19H24N2O2S2

> <MOLECULAR_WEIGHT>
376.536

> <EXACT_MASS>
376.127919402

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2584496061631964e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
41.473624996773886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-N,N-diethyl-5-methyl-2-(thiophene-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
5.4577709766666676

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.88422081356981

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3273461495987173

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
105.08499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08033

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE

$$$$