Mrv1652304182318002D
24 26 0 0 1 0 999 V2000
-0.4664 -2.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 -1.6253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5427 -1.2363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2433 -1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9708 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 -2.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5696 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1311 0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 -1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5668 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 -0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7034 -0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5281 -0.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9599 -0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3253 -1.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8219 -2.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5163 -1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2055 -2.4857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6410 -3.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 -3.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 -3.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 -3.9139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3826 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 1 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
2 9 1 0 0 0 0
9 10 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 2 0 0 0 0
9 18 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
20 23 2 0 0 0 0
19 24 1 0 0 0 0
2 24 1 0 0 0 0
M END
> <DATABASE_ID>
NP0331591
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC(=O)[C@@H]1C[C@]2(C)[C@H](CCC3=CC=C(OC)C(=O)C1=C23)C(C)=C
> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-11(2)14-8-6-12-7-9-15(23-4)18(21)16-13(19(22)24-5)10-20(14,3)17(12)16/h7,9,13-14H,1,6,8,10H2,2-5H3/t13-,14-,20-/m1/s1
> <INCHI_KEY>
FGKGWRYXQACBGI-ARGWCVDVSA-N
> <FORMULA>
C20H24O4
> <MOLECULAR_WEIGHT>
328.408
> <EXACT_MASS>
328.167459253
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
36.34292961340602
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (2R,4R,5R)-11-methoxy-4-methyl-12-oxo-5-(prop-1-en-2-yl)tricyclo[6.4.1.0^{4,13}]trideca-1(13),8,10-triene-2-carboxylate
> <JCHEM_LOGP>
2.6709490166666674
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.799524939143487
> <JCHEM_POLAR_SURFACE_AREA>
52.6
> <JCHEM_REFRACTIVITY>
94.89729999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,4R,5R)-11-methoxy-4-methyl-12-oxo-5-(prop-1-en-2-yl)tricyclo[6.4.1.0^{4,13}]trideca-1(13),8,10-triene-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$