Mrv0541 08291400592D          

 13 14  0  0  1  0            999 V2000
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
  7 12  1  1  0  0  0
  8 13  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4060

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(O)CCN2CC=C(CO)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1

> <INCHI_KEY>
HJSJELVDQOXCHO-HTQZYQBOSA-N

> <FORMULA>
C8H13NO2

> <MOLECULAR_WEIGHT>
155.1943

> <EXACT_MASS>
155.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.517520443866644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,7aR)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-1.1736827656666666

> <ALOGPS_LOGS>
0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.204444736057457

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.390282972623357

> <JCHEM_PKA_STRONGEST_BASIC>
8.049502186893111

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
42.9235

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
retronecine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4060

> <NAME>
Retronecine

> <CAS>
480-85-3

> <SYNONYMS>
(1r,7ar)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-ol; (1R-trans)-2,3,5,7a-Tetrahydro-1-hydroxy-1H-pyrrolizine-7-methanol; 1H-pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, (1R,7aR)

> <TYPES>
Organic Compound; Amine; Plant Toxin; Natural Compound

$$$$