Mrv0541 02241210042D
19 20 0 0 0 0 999 V2000
-1.8369 -1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5120 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4371 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6870 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6121 1.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 1.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1874 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1874 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7870 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1623 0.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7870 1.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 1.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5120 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5120 0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6870 0.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6121 -0.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 -1.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0618 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6121 -1.4621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 3 0 0 0 0
3 4 1 0 0 0 0
4 5 3 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
M END
> <DATABASE_ID>
FDB012100
> <DATABASE_NAME>
foodb
> <SMILES>
CC#CC#C\C=C1\OC2(OC=CC2OC(C)=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7+
> <INCHI_KEY>
XQVRVLVORPSYNU-NTUHNPAUSA-N
> <FORMULA>
C15H12O4
> <MOLECULAR_WEIGHT>
256.2534
> <EXACT_MASS>
256.073558872
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
27.19364863821905
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl acetate
> <ALOGPS_LOGP>
3.36
> <JCHEM_LOGP>
2.4878842780000006
> <ALOGPS_LOGS>
-4.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.670219656577612
> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005
> <JCHEM_REFRACTIVITY>
72.80690000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.27e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012100
> <GENERIC_NAME>
7Z-Mycosinyl acetate
$$$$