Mrv0541 05061305032D
20 21 0 0 0 0 999 V2000
8.2802 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8513 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5658 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5658 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8513 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8513 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5658 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
5 3 2 0 0 0 0
6 4 2 0 0 0 0
8 7 2 0 0 0 0
12 1 1 0 0 0 0
12 2 1 0 0 0 0
12 10 1 0 0 0 0
13 5 1 0 0 0 0
13 7 1 0 0 0 0
13 9 2 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
15 14 2 0 0 0 0
16 6 1 0 0 0 0
17 10 1 0 0 0 0
17 16 2 0 0 0 0
18 16 1 0 0 0 0
19 11 1 0 0 0 0
19 14 1 0 0 0 0
20 11 1 0 0 0 0
20 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002005
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C\N=C(/O)\C=C\C=C\C1=CC2=C(OCO2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+
> <INCHI_KEY>
WHAAPCGHVWVUEX-GGWOSOGESA-N
> <FORMULA>
C16H19NO3
> <MOLECULAR_WEIGHT>
273.327
> <EXACT_MASS>
273.136493479
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
31.448206446391726
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(Z,2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienimidic acid
> <ALOGPS_LOGP>
3.58
> <JCHEM_LOGP>
3.767176156
> <ALOGPS_LOGS>
-4.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.722105029885321
> <JCHEM_PKA_STRONGEST_BASIC>
4.993582043519771
> <JCHEM_POLAR_SURFACE_AREA>
51.05000000000001
> <JCHEM_REFRACTIVITY>
80.1302
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.00e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(Z,2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienimidic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002005
> <GENERIC_NAME>
(E,E)-Piperlonguminine
$$$$