Mrv1652305312314002D
25 27 0 0 1 0 999 V2000
0.5315 -3.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9254 -1.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5189 -1.1617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9802 -1.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8514 -0.6767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0978 -1.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5697 -0.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 -1.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7652 -1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9377 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6913 0.4793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9463 1.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6051 -0.3412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3588 -0.0056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0732 -0.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7713 1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2562 1.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7799 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8661 -0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1987 -1.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2725 -0.8261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3019 -1.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9180 -2.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
4 3 1 6 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
6 10 1 6 0 0 0
6 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 6 0 0 0
12 15 1 0 0 0 0
15 16 1 6 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
13 18 1 0 0 0 0
18 19 2 0 0 0 0
17 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
15 23 1 0 0 0 0
4 23 1 0 0 0 0
23 24 1 6 0 0 0
2 25 2 0 0 0 0
M END
> <DATABASE_ID>
NP0331655
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@]([H])(C(O)=O)[C@@](C)(CC(O)=O)[C@]3([H])CCC=C(C(=O)O1)[C@]23C
> <INCHI_IDENTIFIER>
InChI=1S/C16H20O6/c1-15(7-12(17)18)9(13(19)20)6-11-16(2)8(14(21)22-11)4-3-5-10(15)16/h4,9-11H,3,5-7H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+,11-,15-,16+/m1/s1
> <INCHI_KEY>
OLRSMLXTUXLIHS-FELLMWIQSA-N
> <FORMULA>
C16H20O6
> <MOLECULAR_WEIGHT>
308.33
> <EXACT_MASS>
308.125988364
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
30.16203899609183
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,8S,9S,10S,12R)-9-(carboxymethyl)-9,12-dimethyl-3-oxo-2-oxatricyclo[6.3.1.0^{4,12}]dodec-4-ene-10-carboxylic acid
> <JCHEM_LOGP>
1.6411719646666665
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.54480307597035
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8631393654676396
> <JCHEM_PKA_STRONGEST_BASIC>
-6.885415106599268
> <JCHEM_POLAR_SURFACE_AREA>
100.9
> <JCHEM_REFRACTIVITY>
75.24719999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S,9S,10S,12R)-9-(carboxymethyl)-9,12-dimethyl-3-oxo-2-oxatricyclo[6.3.1.0^{4,12}]dodec-4-ene-10-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$