Mrv2104 10052312072D
22 23 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
0.0000 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 H 0 0 0 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 H 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
9 6 1 0 0 0 0
2 9 1 0 0 0 0
9 10 1 1 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
3 14 1 6 0 0 0
3 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 6 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
15 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
2 22 1 0 0 0 0
M END
> <DATABASE_ID>
NP0331918
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C(=O)[C@]1([H])C(CO)=CC[C@@]2([H])[C@@](C)(CCC[C@]12C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-14-6-3-7-15(2,13(18)19)12(14)5-4-10(8-16)11(14)9-17/h4,9,11-12,16H,3,5-8H2,1-2H3,(H,18,19)/t11-,12-,14-,15-/m1/s1
> <INCHI_KEY>
YUDKPGDBYQKKTG-QHSBEEBCSA-N
> <FORMULA>
C15H22O4
> <MOLECULAR_WEIGHT>
266.337
> <EXACT_MASS>
266.151809188
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
28.51126212258892
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,4aS,5S,8aR)-5-formyl-6-(hydroxymethyl)-1,4a-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene-1-carboxylic acid
> <JCHEM_LOGP>
1.410464264666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.137970804978282
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.485488071932536
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7381139915352675
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
71.80680000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aS,5S,8aR)-5-formyl-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$