TTL
  Mrv0541 02241214142D          

 14 15  0  0  0  0            999 V2000
   -0.2795    1.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795    0.7382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4350    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795   -0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    0.3257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7084    0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    1.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    0.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  6  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 14  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08654

> <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-UWVGGRQHSA-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>
18.052509596465104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,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>
48.0747

> <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>
DB08654

> <DRUG_GROUPS>
experimental

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

$$$$