A11
  Mrv0541 02241213202D          

 19 20  0  0  0  0            999 V2000
    2.2993    1.3973    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138    0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -1.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -1.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    0.1598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    1.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    0.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310    0.1598    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  7  2  0  0  0  0
  3  4  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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>
DB07306

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)

> <INCHI_KEY>
YQEYLCGMINXDBN-UHFFFAOYSA-N

> <FORMULA>
C13H18ClN3O2

> <MOLECULAR_WEIGHT>
283.754

> <EXACT_MASS>
283.108754542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.22129637997094911

> <JCHEM_AVERAGE_POLARIZABILITY>
29.740908049761646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
1.6566532779999992

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.453602116089343

> <JCHEM_POLAR_SURFACE_AREA>
54.46000000000001

> <JCHEM_REFRACTIVITY>
75.30769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07306

> <DRUG_GROUPS>
experimental

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

$$$$