Mrv0541 02241221122D          

 21 22  0  0  1  0            999 V2000
   10.9047  -12.0474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6782  -11.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323  -12.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1039  -11.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1835  -12.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782  -10.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7229  -13.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1623  -13.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6432  -12.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3897  -10.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1013  -10.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8162  -10.5212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0978  -11.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8129   -9.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5313  -10.9336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5231  -10.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5244   -9.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0944   -9.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2427  -10.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5244  -11.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945  -11.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  1 21  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM025540

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1

> <INCHI_KEY>
DRVWTOSBCBKXOR-WHOFXGATSA-N

> <FORMULA>
C15H25NO4

> <MOLECULAR_WEIGHT>
283.3633

> <EXACT_MASS>
283.178358293

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.93623197568353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
0.8565826193333326

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.8008992296846

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.347056084806054

> <JCHEM_PKA_STRONGEST_BASIC>
9.357099704932287

> <JCHEM_POLAR_SURFACE_AREA>
70

> <JCHEM_REFRACTIVITY>
76.6246

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amabiline

> <JCHEM_VEBER_RULE>
0

> <NAME>
Amabiline

> <TYPES>
PFAS; Phytotoxin

$$$$