ChEBI
  Mrv2104 06072104302D          

 13 14  0  0  1  0            999 V2000
    6.4233   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1432   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -3.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276   -3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -3.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197   -3.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220   -0.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233   -1.8876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7413   -2.3015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7413   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11  1  1  6  0  0  0
 12  5  1  0  0  0  0
  6  5  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12  9  1  0  0  0  0
  7  6  1  0  0  0  0
  2 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12 13  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB001467

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12CCCCN1CCC[C@H]2CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1

> <INCHI_KEY>
HDVAWXXJVMJBAR-VHSXEESVSA-N

> <FORMULA>
C10H19NO

> <MOLECULAR_WEIGHT>
169.268

> <EXACT_MASS>
169.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9986796935809528

> <JCHEM_AVERAGE_POLARIZABILITY>
20.200966123034384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,9aR)-octahydro-1H-quinolizin-1-yl]methanol

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.9205197356666669

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.422513757737132

> <JCHEM_PKA_STRONGEST_BASIC>
9.878752660500751

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
50.2438

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-lupinine

> <JCHEM_VEBER_RULE>
1

$$$$