Mrv0541 05061312082D
26 28 0 0 0 0 999 V2000
0.2889 -5.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0701 -5.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9604 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 -3.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0082 -4.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 -2.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2046 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2631 -4.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8573 -2.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3464 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6014 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -0.6855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 1.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
7 6 1 0 0 0 0
8 6 1 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
12 11 1 0 0 0 0
15 1 1 0 0 0 0
15 2 1 0 0 0 0
15 7 2 0 0 0 0
16 3 1 0 0 0 0
16 8 1 0 0 0 0
16 11 2 0 0 0 0
17 13 1 0 0 0 0
17 14 1 0 0 0 0
18 9 2 0 0 0 0
19 12 1 0 0 0 0
20 13 2 0 0 0 0
20 18 1 0 0 0 0
21 10 2 0 0 0 0
21 18 1 0 0 0 0
22 19 2 0 0 0 0
22 20 1 0 0 0 0
23 17 2 0 0 0 0
23 19 1 0 0 0 0
24 21 1 0 0 0 0
24 22 1 0 0 0 0
25 14 2 0 0 0 0
26 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020604
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCC\C(C)=C/CC1=C2NC3=CC=CC=C3C2=CC(C=O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO2/c1-15(2)7-6-8-16(3)11-12-19-22-20(13-17(14-25)23(19)26)18-9-4-5-10-21(18)24-22/h4-5,7,9-11,13-14,24,26H,6,8,12H2,1-3H3/b16-11-
> <INCHI_KEY>
HYKYGURKMDNXGG-WJDWOHSUSA-N
> <FORMULA>
C23H25NO2
> <MOLECULAR_WEIGHT>
347.4501
> <EXACT_MASS>
347.188529049
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
39.532470442604705
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-9H-carbazole-3-carbaldehyde
> <ALOGPS_LOGP>
5.61
> <JCHEM_LOGP>
6.538103986666668
> <ALOGPS_LOGS>
-5.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.053794234783627
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.875892536564645
> <JCHEM_PKA_STRONGEST_BASIC>
-6.071583655180212
> <JCHEM_POLAR_SURFACE_AREA>
53.09
> <JCHEM_REFRACTIVITY>
110.0825
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.30e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-9H-carbazole-3-carbaldehyde
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020604
> <GENERIC_NAME>
Mukoenine B
$$$$