RSA
  Mrv0541 02231217152D          

 14 15  0  0  0  0            999 V2000
   -1.7057    2.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    0.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.0495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6188   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.1408    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03894

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m0/s1

> <INCHI_KEY>
RUOKEQAAGRXIBM-LBPRGKRZSA-N

> <FORMULA>
C12H13N

> <MOLECULAR_WEIGHT>
171.2383

> <EXACT_MASS>
171.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9614720765641678

> <JCHEM_AVERAGE_POLARIZABILITY>
20.137591359638538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.3039019329999997

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.397161073617076

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
54.46700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03894

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02818

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Propargyl-1(S)-Aminoindan

$$$$