Mrv1652309122218502D
22 24 0 0 0 0 999 V2000
6.9399 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8116 0.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0417 -0.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4001 0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6301 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9885 0.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 -0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1434 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9133 -0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5550 -1.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0151 -2.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2451 -2.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1168 -3.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6035 -1.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8336 -2.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 -1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3203 -0.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5053 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4486 0.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 -0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7319 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1490 -1.5891 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
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
3 9 1 0 0 0 0
9 10 1 0 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 4 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
7 21 1 0 0 0 0
21 22 2 0 0 0 0
M END
> <DATABASE_ID>
NP0330973
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(O)=C2C(CC(C)=CCCC3(C)OC3C2=O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C17H20O5/c1-9-5-4-6-17(2)16(22-17)15(20)13-10(7-9)14(19)12(21-3)8-11(13)18/h5,8,16,18-19H,4,6-7H2,1-3H3
> <INCHI_KEY>
GZXQQAXUUCDUEA-UHFFFAOYSA-N
> <FORMULA>
C17H20O5
> <MOLECULAR_WEIGHT>
304.342
> <EXACT_MASS>
304.131073744
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
31.643599606292998
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.0^{3,5}]pentadeca-1(15),8,11,13-tetraen-2-one
> <JCHEM_LOGP>
3.3223477473333327
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.02840710891546
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.097746321951668
> <JCHEM_PKA_STRONGEST_BASIC>
-4.192956281673887
> <JCHEM_POLAR_SURFACE_AREA>
79.28999999999999
> <JCHEM_REFRACTIVITY>
82.53609999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.0^{3,5}]pentadeca-1(15),8,11,13-tetraen-2-one
> <JCHEM_VEBER_RULE>
0
$$$$