Mrv1909 02122015372D          

 14 15  0  0  0  0            999 V2000
    0.9641    2.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    0.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -0.7410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3480   -1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -2.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -2.2319    0.0000 C   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  6  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  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 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02211

> <DATABASE_NAME>
drugbank

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

> <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>
CSVGVHNFFZWQJU-CYBMUJFWSA-N

> <FORMULA>
C13H15N

> <MOLECULAR_WEIGHT>
185.2649

> <EXACT_MASS>
185.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9665069079707285

> <JCHEM_AVERAGE_POLARIZABILITY>
21.694301601456846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.460249719663542

> <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>
hadacidin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02211

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02792

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-N-methyl-N-2-propynyl-1-indanamine

> <SYNONYMS>
N-Methyl-N-propargyl-1(R)-aminoindan

$$$$