6420129
  -OEChem-10051721053D

 25 26  0     1  0  0  0  0  0999 V2000
    1.3519    2.2486    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -0.0318    1.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -0.0037   -0.1542 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1099    0.9805   -0.5426 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8798   -1.3993   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -1.9222   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    0.4780   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -0.8973   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    1.3773   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -1.3335    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602    0.9290    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -0.4254    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    0.3328   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    1.1373   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -2.1086   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -1.3566   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -2.2612    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -2.7966   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    2.4393   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    0.8980    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -0.6477    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -2.3900    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    2.5389   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    1.6379    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087   -0.7758    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07597

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IIMSEFZOOYSTDO-VHSXEESVSA-N/SDF?record_type=3d

> <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

$$$$