RM2
  Mrv0541 02241214072D          

 15 16  0  0  0  0            999 V2000
   -2.4131    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    0.9071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    0.1224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7742   -0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -2.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    0.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  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
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08480

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCC2=C1C=CC=C2O)\N=C\C=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14/h2-5,8,11,14H,1,6-7H2/b13-8+/t11-/m1/s1

> <INCHI_KEY>
OFWOPQIDDNCCLL-KAQJVSAMSA-N

> <FORMULA>
C12H13NO

> <MOLECULAR_WEIGHT>
187.2377

> <EXACT_MASS>
187.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.19446994452457209

> <JCHEM_AVERAGE_POLARIZABILITY>
21.17605134729554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-1-[(E)-(prop-2-en-1-ylidene)amino]-2,3-dihydro-1H-inden-4-ol

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.5758006563333327

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.67621407006979

> <JCHEM_PKA_STRONGEST_BASIC>
6.388581651723088

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
57.4941

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08480

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN

$$$$