Mrv1652303192001543D
21 23 0 0 0 0 999 V2000
5.3641 0.8116 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 2.6877 1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 -2.4093 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9095 -2.4493 -1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4963 -1.3007 -1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6087 0.7467 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9689 0.4735 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1333 -1.3376 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 -0.2601 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5931 -1.4663 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2070 0.7450 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6396 -0.5889 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 0.6095 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4976 -0.2942 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 -0.3559 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 -1.5628 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 1.7988 0.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0282 -0.7182 0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6030 -2.6848 -1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6134 -0.2724 -0.8205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0771 1.7220 1.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 4 2 0 0 0 0
3 8 1 0 0 0 0
4 10 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
8 14 1 0 0 0 0
9 20 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
16 19 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000748
> <DATABASE_NAME>
CDB
> <SMILES>
COC1=CC(O)=C2C(C=CC3=C2C(OC)=CC(O)=C3O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-20-9-5-8-3-4-10-15(14(8)11(17)6-9)13(21-2)7-12(18)16(10)19/h3-7,17-19H,1-2H3
> <INCHI_KEY>
FBTSZZALORIKJQ-UHFFFAOYSA-N
> <FORMULA>
C16H14O5
> <MOLECULAR_WEIGHT>
286.283
> <EXACT_MASS>
286.084123551
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
29.1361209775865
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4,7-dimethoxyphenanthrene-1,2,5-triol
> <ALOGPS_LOGP>
2.68
> <JCHEM_LOGP>
2.726160833
> <ALOGPS_LOGS>
-3.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.340605117452284
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.649205765494695
> <JCHEM_PKA_STRONGEST_BASIC>
-4.543486469886192
> <JCHEM_POLAR_SURFACE_AREA>
79.15
> <JCHEM_REFRACTIVITY>
77.82750000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.53e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,7-dimethoxyphenanthrene-1,2,5-triol
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000748
> <GENERIC_NAME>
4,7-Dimethoxy-1,2,5-trihydroxyphenanthrene
$$$$