Mrv0541 05041409562D          

 24 26  0  0  0  0            999 V2000
   -3.5724    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.8911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    4.2187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  2  0  0  0  0
 14  1  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17  5  2  0  0  0  0
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 18  6  2  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 21 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12347

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CN2C=CC(OCCC3=CC=CS3)=CC2=O)C=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3

> <INCHI_KEY>
YCLREGRRHGLOAK-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O2S

> <MOLECULAR_WEIGHT>
340.439

> <EXACT_MASS>
340.124548584

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010126208109102139

> <JCHEM_AVERAGE_POLARIZABILITY>
36.47075324469302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3-amino-2-methylphenyl)methyl]-4-[2-(thiophen-2-yl)ethoxy]-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.289336038666667

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.0058868476036915

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
100.30759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12347

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CG-400549

$$$$