Mrv0541 08291401032D          

 30 31  0  0  1  0            999 V2000
    2.8463    2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699    1.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964    2.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8698    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6217    1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    2.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    2.7206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3686    1.9891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    1.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023    3.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    3.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    0.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    2.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    3.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    1.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12  2  1  6  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  2  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 19  3  1  1  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 19 24  1  6  0  0  0
 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
 27  5  1  0  0  0  0
 28  6  1  0  0  0  0
 12 29  1  1  0  0  0
 15 30  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM003039

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C)=C1/C[C@@]([H])(C)[C@@](C)(O)C(=O)OC\C2=C([H])\CN(C)CC[C@@]([H])(OC1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1

> <INCHI_KEY>
HPDHKHMHQGCNPE-QLJRNOHWSA-N

> <FORMULA>
C19H27NO6

> <MOLECULAR_WEIGHT>
365.4208

> <EXACT_MASS>
365.183837601

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.485846798227406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.892650938666667

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.46158691948702

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.370715373334395

> <JCHEM_PKA_STRONGEST_BASIC>
6.959298126672541

> <JCHEM_POLAR_SURFACE_AREA>
93.14000000000001

> <JCHEM_REFRACTIVITY>
96.97629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
renardine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4079

> <NAME>
Senkirkine

> <CAS>
2318-18-5

> <SYNONYMS>
Neosenkirkine

> <TYPES>
Organic Compound; Amine; Ether; Ester; Plant Toxin; Natural Compound; PFAS; Phytotoxin

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