Mrv0541 02241216162D          

 23 25  0  0  0  0            999 V2000
    0.9211    1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    2.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -0.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -1.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    1.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -1.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   -1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -2.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -2.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012736

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3

> <INCHI_KEY>
QVCMHGGNRFRMAD-UHFFFAOYSA-N

> <FORMULA>
C16H23NO6

> <MOLECULAR_WEIGHT>
325.3569

> <EXACT_MASS>
325.152537473

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.74993839304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹⁶]hexadec-10-ene-3,7-dione

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.33238805366666635

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.941088741973061

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.494293063438146

> <JCHEM_PKA_STRONGEST_BASIC>
8.081809387477705

> <JCHEM_POLAR_SURFACE_AREA>
96.3

> <JCHEM_REFRACTIVITY>
80.7028

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monocrotaline

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012736

> <GENERIC_NAME>
Monocrotaline

$$$$