Mrv2104 10052312052D
20 21 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 2 0 0 0 0 0 0 0 0 0
-1.4289 -0.0000 0.0000 O 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 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
3 2 1 0 0 0 0
3 4 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
7 11 2 0 0 0 0
2 11 1 0 0 0 0
3 12 1 6 0 0 0
3 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 6 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
2 20 1 0 0 0 0
M END
> <DATABASE_ID>
NP0331917
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12C[C@H](O)C(=C[C@@]1(C)CCC[C@@]2(C)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H20O5/c1-13-4-3-5-14(2,12(18)19)10(13)6-9(15)8(7-13)11(16)17/h7,9-10,15H,3-6H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+,13+,14+/m0/s1
> <INCHI_KEY>
LEWOYCNKZHODMN-GZZJDILISA-N
> <FORMULA>
C14H20O5
> <MOLECULAR_WEIGHT>
268.309
> <EXACT_MASS>
268.131073744
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
27.682936601261616
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,4aR,7S,8aR)-7-hydroxy-1,4a-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1,6-dicarboxylic acid
> <JCHEM_LOGP>
1.587988692333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.634023194754362
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9318278178882564
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0978565955893806
> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001
> <JCHEM_REFRACTIVITY>
67.9503
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aR,7S,8aR)-7-hydroxy-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$