Mrv0541 05061306552D
26 29 0 0 0 0 999 V2000
5.6091 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8946 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8946 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3235 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7676 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5926 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0582 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6457 2.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8946 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3235 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0380 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8946 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3235 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3235 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7525 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5127 -3.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 -3.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5061 0.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8387 1.9964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0380 -0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 1 2 0 0 0 0
6 5 2 0 0 0 0
8 7 2 0 0 0 0
13 1 1 0 0 0 0
13 9 2 0 0 0 0
13 10 1 0 0 0 0
14 11 2 0 0 0 0
14 12 1 0 0 0 0
15 2 2 0 0 0 0
15 11 1 0 0 0 0
16 3 2 0 0 0 0
16 14 1 0 0 0 0
17 9 1 0 0 0 0
17 16 1 0 0 0 0
18 4 1 0 0 0 0
18 17 2 0 0 0 0
19 10 1 0 0 0 0
20 12 1 0 0 0 0
21 5 1 0 0 0 0
21 19 2 0 0 0 0
22 6 1 0 0 0 0
22 19 1 0 0 0 0
23 7 1 0 0 0 0
23 20 2 0 0 0 0
24 8 1 0 0 0 0
24 20 1 0 0 0 0
25 15 1 0 0 0 0
26 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011089
> <DATABASE_NAME>
foodb
> <SMILES>
OC1=CC=C(C(CC2=NC=CN2)=C1)C1=C(O)C=CC(CC2=NC=CN2)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4O2/c25-15-2-3-16(14(11-15)12-20-23-7-8-24-20)17-9-13(1-4-18(17)26)10-19-21-5-6-22-19/h1-9,11,25-26H,10,12H2,(H,21,22)(H,23,24)
> <INCHI_KEY>
XQANLWORMFUCPG-UHFFFAOYSA-N
> <FORMULA>
C20H18N4O2
> <MOLECULAR_WEIGHT>
346.3825
> <EXACT_MASS>
346.14297584
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
36.45537366494464
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-[2-hydroxy-5-(1H-imidazol-2-ylmethyl)phenyl]-3-(1H-imidazol-2-ylmethyl)phenol
> <ALOGPS_LOGP>
2.90
> <JCHEM_LOGP>
2.691209589333333
> <ALOGPS_LOGS>
-3.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
10.18150214677894
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.377220839979737
> <JCHEM_PKA_STRONGEST_BASIC>
7.347617825625597
> <JCHEM_POLAR_SURFACE_AREA>
97.82000000000001
> <JCHEM_REFRACTIVITY>
99.3908
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.30e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[2-hydroxy-5-(1H-imidazol-2-ylmethyl)phenyl]-3-(1H-imidazol-2-ylmethyl)phenol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011089
> <GENERIC_NAME>
Lepidine F
$$$$