RMA
  Mrv0541 02231216032D          

 15 16  0  0  0  0            999 V2000
   -1.7541    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    0.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    0.0226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6672   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -1.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02211

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCC2=C1C=CC=C2)N(C)CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1

> <INCHI_KEY>
InChIKey=CSVGVHNFFZWQJU-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.690912217909386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
185.120449485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-N-methyl-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.6869498703333328

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
185.2649

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.544939719663546

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
59.761700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-N-methyl-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02211

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methyl-N-Propargyl-1(R)-Aminoindan

$$$$