CTL
  Mrv0541 02241213312D          

 14 15  0  0  0  0            999 V2000
   -0.2047   -0.5717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9192   -0.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9192    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -0.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801   -1.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -0.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  1  0  0  0
  1 13  1  6  0  0  0
  2  3  1  0  0  0  0
  2 12  1  1  0  0  0
  2 14  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07597

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10+/m0/s1

> <INCHI_KEY>
IIMSEFZOOYSTDO-VHSXEESVSA-N

> <FORMULA>
C10H13NO

> <MOLECULAR_WEIGHT>
163.2163

> <EXACT_MASS>
163.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961918412137324

> <JCHEM_AVERAGE_POLARIZABILITY>
18.17392128773915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
1.0129035513333333

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.888778564190003

> <JCHEM_PKA_STRONGEST_BASIC>
9.417642729583394

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
48.07470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07597

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL

$$$$