VG2
  Mrv0541 02241214152D          

 28 30  0  0  0  0            999 V2000
   11.2016    5.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2016    5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4872    4.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7727    5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7727    5.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4872    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9161    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9161    7.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6306    7.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6306    8.3735    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3451    7.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0595    5.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7740    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7740    7.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4885    5.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2029    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9174    5.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6319    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9174    5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6319    4.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3464    5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0608    4.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7753    5.0735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2029    4.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2029    3.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4885    5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6306    5.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08697

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC(C)=C1OCCN)C(=O)NC1=CC(Cl)=CC(=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)

> <INCHI_KEY>
JDYIYIRPQKMWMM-UHFFFAOYSA-N

> <FORMULA>
C22H28ClN3O2

> <MOLECULAR_WEIGHT>
401.93

> <EXACT_MASS>
401.187004862

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9948867495547414

> <JCHEM_AVERAGE_POLARIZABILITY>
46.03157708386334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethoxy)-N-[3-chloro-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.6997729926666665

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.711689447944424

> <JCHEM_PKA_STRONGEST_BASIC>
9.279739548244244

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
117.46229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08697

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide

$$$$