Mrv0541 09041310482D          

 23 24  0  0  0  0            999 V2000
   19.2481   -7.5343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9625   -7.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9625   -6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6770   -5.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6770   -5.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6757   -9.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2481   -8.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2481   -5.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3915   -6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9625   -4.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2481   -5.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3915   -4.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9612  -10.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0882  -10.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2632   -8.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5336   -8.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1058   -5.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1058   -5.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3902   -9.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8191   -8.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1046   -8.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5336   -4.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9625   -3.8218    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
 11 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01205

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C#C\C=C\CNCC1=CC(O)=C(O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO2/c1-20(2,3)11-7-4-8-12-21-14-15-13-18(22)19(23)17-10-6-5-9-16(15)17/h4-6,8-10,13,21-23H,12,14H2,1-3H3/b8-4+

> <INCHI_KEY>
PQMBQNSIJJFKTL-XBXARRHUSA-N

> <FORMULA>
C20H23NO2

> <MOLECULAR_WEIGHT>
309.4021

> <EXACT_MASS>
309.172878985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9467955793673403

> <JCHEM_AVERAGE_POLARIZABILITY>
36.52951805797052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl]amino}methyl)naphthalene-1,2-diol

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.083190320029121

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.388319551891888

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.153198265883715

> <JCHEM_PKA_STRONGEST_BASIC>
8.327727597462548

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
96.74230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01205

> <NAME>
N-Desmethylterbinafine dihydrodiol derivative (1)

$$$$