Mrv2104 05272304082D
22 26 0 0 0 0 999 V2000
-3.7564 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0418 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6132 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6132 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9429 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 2.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6132 1.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1844 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1844 1.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2629 -1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4707 -0.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0951 -1.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0418 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7289 1.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1092 0.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0 0 0 0
1 2 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
5 8 1 0 0 0 0
5 4 1 0 0 0 0
3 6 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
9 12 1 0 0 0 0
8 11 1 0 0 0 0
10 5 1 0 0 0 0
2 13 1 0 0 0 0
1 14 1 0 0 0 0
14 15 1 0 0 0 0
15 13 2 0 0 0 0
16 17 1 0 0 0 0
17 1 1 0 0 0 0
2 3 1 0 0 0 0
16 4 1 0 0 0 0
4 18 1 0 0 0 0
12 19 1 0 0 0 0
8 20 1 0 0 0 0
20 19 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
NP0340114
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC12CCC3=C(C=CO3)C1CCC13CC(CCC21)C(CO)=C3
> <INCHI_IDENTIFIER>
InChI=1/C20H26O2/c1-19-7-5-17-15(6-9-22-17)16(19)4-8-20-10-13(2-3-18(19)20)14(11-20)12-21/h6,9,11,13,16,18,21H,2-5,7-8,10,12H2,1H3
> <INCHI_KEY>
JNDHLTWPNCPVFH-UHFFFAOYNA-N
> <FORMULA>
C20H26O2
> <MOLECULAR_WEIGHT>
298.426
> <EXACT_MASS>
298.193280077
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
34.323326665827764
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
{12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,17-trien-17-yl}methanol
> <JCHEM_LOGP>
3.3527943379999994
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.097540830853617
> <JCHEM_PKA_STRONGEST_BASIC>
-1.825673622405368
> <JCHEM_POLAR_SURFACE_AREA>
33.370000000000005
> <JCHEM_REFRACTIVITY>
87.94899999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
{12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,17-trien-17-yl}methanol
> <JCHEM_VEBER_RULE>
1
$$$$