357
  Mrv0541 02241213082D          

 24 25  0  0  0  0            999 V2000
    0.7546    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    1.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401    1.8393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    0.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    0.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  2  0  0  0  0
  8 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07018

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(C)NC(=O)C(N(C)CCOC)=C1CC1=CC=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O2/c1-6-17-15(3)21-20(23)19(22(4)10-11-24-5)18(17)13-16-9-7-8-14(2)12-16/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,23)

> <INCHI_KEY>
USWKTQVAABDFSY-UHFFFAOYSA-N

> <FORMULA>
C20H28N2O2

> <MOLECULAR_WEIGHT>
328.4485

> <EXACT_MASS>
328.21507815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0027793065063790017

> <JCHEM_AVERAGE_POLARIZABILITY>
37.89372226521477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-3-[(2-methoxyethyl)(methyl)amino]-6-methyl-4-[(3-methylphenyl)methyl]-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.1266674103333347

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.818003500586624

> <JCHEM_PKA_STRONGEST_BASIC>
4.447521291586622

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
101.5043

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07018

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE

$$$$