AT2
  Mrv0541 02241213242D          

 19 20  0  0  0  0            999 V2000
    2.5653    1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -1.0111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -1.0111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    0.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    1.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07388

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)N1CCC(CC1)NC1=NC=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O2/c1-3-19-14(18)17-8-5-12(6-9-17)16-13-10-11(2)4-7-15-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,15,16)

> <INCHI_KEY>
LNRMJBWADUSJTA-UHFFFAOYSA-N

> <FORMULA>
C14H21N3O2

> <MOLECULAR_WEIGHT>
263.3354

> <EXACT_MASS>
263.163376931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7114008505803838

> <JCHEM_AVERAGE_POLARIZABILITY>
29.202034524600784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.5660299909999995

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.391819333339845

> <JCHEM_POLAR_SURFACE_AREA>
54.46000000000001

> <JCHEM_REFRACTIVITY>
75.54409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07388

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE

$$$$