Mrv1909 12152018152D          

 20 21  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -2.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0409   -1.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028   -0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3577   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16213

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(C)C(=O)OC1=CC2=C(CC[C@H]2NCC#C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/t15-/m1/s1

> <INCHI_KEY>
LHXOCOHMBFOVJS-OAHLLOKOSA-N

> <FORMULA>
C16H20N2O2

> <MOLECULAR_WEIGHT>
272.348

> <EXACT_MASS>
272.152477892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9346818305746255

> <JCHEM_AVERAGE_POLARIZABILITY>
30.782635969083685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(prop-2-yn-1-yl)amino]-2,3-dihydro-1H-inden-5-yl N-ethyl-N-methylcarbamate

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.3817774596666674

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.155629795540447

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
78.81810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16213

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ladostigil

> <SYNONYMS>
Ladostigil; Tv-3326 free base

$$$$