Mrv1652307301919592D
25 27 0 0 0 0 999 V2000
-2.1591 6.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9061 -0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6363 3.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8359 2.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1494 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2298 3.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3489 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2425 1.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2070 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0233 5.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5584 -0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2882 5.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2065 0.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9117 0.5251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0887 0.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7048 5.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1489 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4420 1.1571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 5.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 1.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 4.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 1.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8942 4.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6568 1.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4633 -0.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
6 3 1 0 0 0 0
7 5 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
12 1 1 0 0 0 0
12 10 2 0 0 0 0
13 2 1 0 0 0 0
13 11 2 0 0 0 0
14 7 1 0 0 0 0
15 11 1 0 0 0 0
14 15 1 0 0 0 0
16 12 1 0 0 0 0
17 13 1 0 0 0 0
18 8 1 0 0 0 0
18 9 1 0 0 0 0
14 18 1 0 0 0 0
19 16 2 0 0 0 0
20 17 2 0 0 0 0
21 16 1 0 0 0 0
15 22 1 0 0 0 0
22 17 1 0 0 0 0
6 23 2 0 0 0 0
23 10 1 0 0 0 0
21 23 1 0 0 0 0
14 24 1 6 0 0 0
15 25 1 6 0 0 0
M END
> <DATABASE_ID>
FDB014398
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(OC(=O)C(C)=C1)[C@@]1([H])CCCN1CCC\C=C1/OC(=O)C(C)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h6,10-11,15-16H,3-5,7-9H2,1-2H3/b14-6-/t15-,16+/m1/s1
> <INCHI_KEY>
HSICZNIIIPFAAO-RWENTQQKSA-N
> <FORMULA>
C18H23NO4
> <MOLECULAR_WEIGHT>
317.385
> <EXACT_MASS>
317.162708225
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
35.211460874111914
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5S)-3-methyl-5-[(2R)-1-{4-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}pyrrolidin-2-yl]-2,5-dihydrofuran-2-one
> <JCHEM_LOGP>
2.986184883666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.983883827368615
> <JCHEM_PKA_STRONGEST_BASIC>
9.404317787091088
> <JCHEM_POLAR_SURFACE_AREA>
55.84
> <JCHEM_REFRACTIVITY>
89.41509999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(5S)-3-methyl-5-[(2R)-1-{4-[(2Z)-4-methyl-5-oxofuran-2-ylidene]butyl}pyrrolidin-2-yl]-5H-furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014398
> <GENERIC_NAME>
Pandamarilactonine B
$$$$