L18
  Mrv0541 02241213502D          

 22 23  0  0  0  0            999 V2000
  -15.4861  -16.2460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.4861  -15.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2005  -16.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9150  -16.2460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.9150  -15.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6295  -17.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3439  -17.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0584  -17.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0584  -16.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3439  -16.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6295  -16.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3426  -15.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6282  -15.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6282  -16.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3426  -16.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0571  -16.2460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.7716  -16.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7716  -15.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0571  -15.4210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9918  -15.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4093  -15.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0571  -16.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 11  1  0  0  0  0
  4 21  1  1  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 19  1  0  0  0  0
 16 22  1  6  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08071

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(C[C@@]([H])(C)C1=CC=CC=C1)C[C@]1([H])CCCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/t15-,16+,18-/m0/s1

> <INCHI_KEY>
UEEAJOUBQAEABH-JZXOWHBKSA-N

> <FORMULA>
C18H29N

> <MOLECULAR_WEIGHT>
259.4296

> <EXACT_MASS>
259.229999933

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990459247693396

> <JCHEM_AVERAGE_POLARIZABILITY>
32.41590721603349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
5.021181177333333

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.020002831599337

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
84.06809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08071

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine

$$$$