RHP
  Mrv0541 02231217352D          

 15 16  0  0  0  0            999 V2000
   -2.0428    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    0.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    0.0346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9559   -0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    0.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    0.1259    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  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  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04307

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCC2=CC=C(O)C=C12)NCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1

> <INCHI_KEY>
NRSDGDXUWMMUEV-GFCCVEGCSA-N

> <FORMULA>
C12H13NO

> <MOLECULAR_WEIGHT>
187.2377

> <EXACT_MASS>
187.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8917946234152495

> <JCHEM_AVERAGE_POLARIZABILITY>
21.11197316203243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.886101873067292

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.721287846721927

> <JCHEM_PKA_STRONGEST_BASIC>
7.924822034669681

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
56.44790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04307

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02781

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Hydroxy-N-Propargyl-1(R)-Aminoindan

$$$$