Mrv1652304152302142D
26 30 0 0 0 0 999 V2000
-4.9418 0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1349 0.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8799 -0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4319 -0.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1770 -1.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 -1.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8180 -1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 -1.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -0.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6762 -1.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9311 -2.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3791 -2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4279 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9799 -3.1798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6828 -1.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 -1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3858 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 -0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7448 -0.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2527 -0.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 -1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 -1.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7561 -2.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3081 -2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1151 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 -0.3844 0.0000 C 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 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
10 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
15 22 1 0 0 0 0
8 23 2 0 0 0 0
11 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
6 25 1 0 0 0 0
7 26 2 0 0 0 0
3 26 1 0 0 0 0
M END
> <DATABASE_ID>
NP0331584
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC=C2C=CC3=C(OC4=C3C=C(O)C3=C4C=CC(C)(C)O3)C2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C22H18O4/c1-22(2)9-8-15-20-17(11-18(23)21(15)26-22)14-7-5-12-4-6-13(24-3)10-16(12)19(14)25-20/h4-11,23H,1-3H3
> <INCHI_KEY>
UXDGHIQFVMIAPM-UHFFFAOYSA-N
> <FORMULA>
C22H18O4
> <MOLECULAR_WEIGHT>
346.382
> <EXACT_MASS>
346.12050906
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
38.683513722723326
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
16-methoxy-7,7-dimethyl-6,12-dioxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),2(11),3,5(10),8,14,16,18,20-nonaen-4-ol
> <JCHEM_LOGP>
4.580110668333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.887786124227713
> <JCHEM_PKA_STRONGEST_BASIC>
-2.94173628917125
> <JCHEM_POLAR_SURFACE_AREA>
51.83
> <JCHEM_REFRACTIVITY>
100.51450000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
16-methoxy-7,7-dimethyl-6,12-dioxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),2(11),3,5(10),8,14,16,18,20-nonaen-4-ol
> <JCHEM_VEBER_RULE>
0
$$$$