Mrv0541 09021314512D          

 24 25  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
    9.7552   -3.3282    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
    6.8976   -8.2777    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
  1 10  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 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  2  0  0  0  0
 13 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  3  0  0  0  0
 21 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01178

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C\C=C\C#CC(C)(C)C(O)=O)CC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+

> <INCHI_KEY>
DSPCPJFHUUUMEV-XBXARRHUSA-N

> <FORMULA>
C21H23NO2

> <MOLECULAR_WEIGHT>
321.4128

> <EXACT_MASS>
321.172878985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011832480591922323

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74156613724598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
1.9875266352430645

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9574032083025745

> <JCHEM_PKA_STRONGEST_BASIC>
8.85928976026954

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
99.7924

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01178

> <NAME>
Carboxyterbinafine

$$$$