Mrv2104 10052312022D
23 24 0 0 1 0 999 V2000
0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8986 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6771 1.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 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 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
10 6 1 0 0 0 0
2 10 1 0 0 0 0
10 11 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
11 14 2 0 0 0 0
3 15 1 6 0 0 0
3 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 6 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
16 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
2 23 1 0 0 0 0
M END
> <DATABASE_ID>
NP0331913
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12CC=C([C@H](C(=O)OC)[C@@]1(C)CCC[C@@]2(C)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H22O6/c1-15-7-4-8-16(2,14(20)21)10(15)6-5-9(12(17)18)11(15)13(19)22-3/h5,10-11H,4,6-8H2,1-3H3,(H,17,18)(H,20,21)/t10-,11-,15+,16-/m1/s1
> <INCHI_KEY>
PMXAUDNLMNJOQI-NSLUBLRVSA-N
> <FORMULA>
C16H22O6
> <MOLECULAR_WEIGHT>
310.346
> <EXACT_MASS>
310.141638428
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
31.78559741198332
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,4aS,5R,8aR)-5-(methoxycarbonyl)-1,4a-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene-1,6-dicarboxylic acid
> <JCHEM_LOGP>
2.1874383286666665
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.553790403360562
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.871162071169711
> <JCHEM_PKA_STRONGEST_BASIC>
-7.124996971917366
> <JCHEM_POLAR_SURFACE_AREA>
100.9
> <JCHEM_REFRACTIVITY>
77.44380000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aS,5R,8aR)-5-(methoxycarbonyl)-1,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1,6-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$