Mrv1652309042000392D
20 22 0 0 0 0 999 V2000
-0.1238 -0.0096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8305 0.4088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1273 -0.8363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5473 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8407 -1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 -1.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5508 -0.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2609 0.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8441 -2.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2609 -1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9779 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9779 -0.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6914 0.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5932 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3033 -0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0203 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3102 1.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7406 1.6266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 6 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 1 0 0 0
4 8 1 0 0 0 0
4 7 2 0 0 0 0
5 9 2 0 0 0 0
5 7 1 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
11 12 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005188
> <DATABASE_NAME>
CDB
> <SMILES>
O[C@@H]1[C@H](OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1
> <INCHI_KEY>
VRTGGIJPIYOHGT-LSDHHAIUSA-N
> <FORMULA>
C15H12O5
> <MOLECULAR_WEIGHT>
272.256
> <EXACT_MASS>
272.068473486
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
27.225871833808302
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
1.40
> <JCHEM_LOGP>
1.773514911333333
> <ALOGPS_LOGS>
-2.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.476010794795235
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.688456782908197
> <JCHEM_PKA_STRONGEST_BASIC>
-4.016086728399542
> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001
> <JCHEM_REFRACTIVITY>
70.64710000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.99e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,7,4'-trihydroxyflavanone
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005188
> <GENERIC_NAME>
Garbanzol
$$$$