Mrv1652307301919572D
21 21 0 0 0 0 999 V2000
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3532 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0868 0.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 6 1 0 0 0 0
9 6 2 0 0 0 0
10 7 1 0 0 0 0
12 11 2 0 0 0 0
14 7 1 0 0 0 0
15 13 1 0 0 0 0
16 1 1 0 0 0 0
16 8 2 0 0 0 0
16 11 1 0 0 0 0
17 2 1 0 0 0 0
17 9 1 0 0 0 0
17 13 2 0 0 0 0
18 3 1 0 0 0 0
18 10 1 0 0 0 0
19 12 1 0 0 0 0
19 18 2 0 0 0 0
20 4 1 0 0 0 0
20 5 1 0 0 0 0
20 14 1 0 0 0 0
20 19 1 0 0 0 0
21 15 2 0 0 0 0
M END
> <DATABASE_ID>
FDB023844
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13-
> <INCHI_KEY>
NCYCYZXNIZJOKI-HWCYFHEPSA-N
> <FORMULA>
C20H28O
> <MOLECULAR_WEIGHT>
284.4357
> <EXACT_MASS>
284.214015518
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
35.469533558432445
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal
> <JCHEM_LOGP>
4.855751458666667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.061304726121949
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
96.86540000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
13-cis retinal
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB023844
> <GENERIC_NAME>
13-cis-Retinal
$$$$