Mrv0541 09021314542D          

 22 23  0  0  0  0            999 V2000
   10.4693   -3.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1839   -3.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1839   -2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8983   -2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8983   -1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119   -7.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693   -4.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693   -2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6357   -2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1839   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693   -1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6357   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996   -6.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0244   -7.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8976   -7.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7552   -4.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3832   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3832   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265   -6.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7552   -5.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407   -6.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1831   -7.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 12 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  3  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01179

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CO)C#C\C=C\CNCC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO/c1-20(2,16-22)13-6-3-7-14-21-15-18-11-8-10-17-9-4-5-12-19(17)18/h3-5,7-12,21-22H,14-16H2,1-2H3/b7-3+

> <INCHI_KEY>
CKGLMMKXUSSSAA-XVNBXDOJSA-N

> <FORMULA>
C20H23NO

> <MOLECULAR_WEIGHT>
293.4027

> <EXACT_MASS>
293.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9900642725026317

> <JCHEM_AVERAGE_POLARIZABILITY>
35.445266558607806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-2,2-dimethyl-7-{[(naphthalen-1-yl)methyl]amino}hept-5-en-3-yn-1-ol

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.8636639396666665

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.145610875208984

> <JCHEM_PKA_STRONGEST_BASIC>
8.998463660075716

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
94.55520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01179

> <NAME>
N-Desmethylhydroxyterbinafine

$$$$