Mrv2104 05252300002D
26 29 0 0 0 0 999 V2000
4.6987 -0.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4019 3.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0581 3.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 2.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 1.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 -0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4332 1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9488 0.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1241 3.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6306 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5261 0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6882 0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9749 1.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 -0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7585 1.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 0.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6536 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8306 3.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 2.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1332 0.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1397 2.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 0.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4024 1.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -0.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 18 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
9 19 1 0 0 0 0
9 24 1 0 0 0 0
11 20 2 0 0 0 0
11 23 1 0 0 0 0
12 21 2 0 0 0 0
12 25 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 24 1 0 0 0 0
M END
> <DATABASE_ID>
NP0333965
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1
> <INCHI_IDENTIFIER>
InChI=1/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3
> <INCHI_KEY>
AUGQEEXBDZWUJY-UHFFFAOYNA-N
> <FORMULA>
C19H26O7
> <MOLECULAR_WEIGHT>
366.41
> <EXACT_MASS>
366.167853177
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
37.36734575688074
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-yl]methyl acetate
> <JCHEM_LOGP>
0.3769996053333339
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072307128184756
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6419728621319885
> <JCHEM_POLAR_SURFACE_AREA>
94.59000000000002
> <JCHEM_REFRACTIVITY>
89.0997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-ylmethyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
