P21
  Mrv0541 02241214022D          

 30 32  0  0  0  0            999 V2000
    2.9864    3.2493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    3.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860    2.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    0.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860    0.3618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5860   -0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -0.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -4.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    0.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803    0.0699    0.0000 H   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  5  2  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  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  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08344

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCCN(CCC2=CC=CC=C2)C1)N(CCCOC)C(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31ClN2O2/c1-29-18-6-16-27(24(28)21-10-12-22(25)13-11-21)23-9-5-15-26(19-23)17-14-20-7-3-2-4-8-20/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/t23-/m0/s1

> <INCHI_KEY>
OOUGHDJEJNMXSV-QHCPKHFHSA-N

> <FORMULA>
C24H31ClN2O2

> <MOLECULAR_WEIGHT>
414.968

> <EXACT_MASS>
414.207405953

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9690907912238754

> <JCHEM_AVERAGE_POLARIZABILITY>
46.71091652175998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.385610530000001

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.496276436014066

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
120.2414

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08344

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide

$$$$