24894151
  -OEChem-10051721003D

 37 38  0     0  0  0  0  0  0999 V2000
    5.7486    0.4044    2.1282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093    0.8367    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867   -1.4158    0.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -0.5266    0.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -0.8522    0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.3695   -1.3167 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -0.9143   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    0.4160   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -2.0789   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    0.6313    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -1.8121    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -0.4471    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445   -0.2223   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -0.2395    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300    1.0035    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.3911    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    0.9720   -1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660    1.0108   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618    2.4735    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -1.1101   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    0.4097   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    1.2670   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -3.0079   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -2.2322   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    1.5484   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    0.7590    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -1.7830    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -2.6250    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -1.0321    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -0.7295    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.4360   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914    0.6355    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    1.4403   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    1.5123   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775    3.0569    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4897    2.8607   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9418    2.6377    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07306

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YQEYLCGMINXDBN-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$