Mrv1652305221920552D
22 22 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
0.0000 0.8250 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
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
7.1447 2.4750 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
7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 6 1 4 0 0 0
9 6 2 0 0 0 0
10 7 1 0 0 0 0
12 11 2 0 0 0 0
13 7 1 0 0 0 0
15 1 1 0 0 0 0
15 8 2 0 0 0 0
15 11 1 0 0 0 0
16 2 1 0 0 0 0
9 16 1 4 0 0 0
16 14 2 0 0 0 0
17 3 1 0 0 0 0
17 10 1 0 0 0 0
12 18 1 4 0 0 0
18 17 2 0 0 0 0
14 19 1 4 0 0 0
20 4 1 0 0 0 0
20 5 1 0 0 0 0
20 13 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 19 2 0 0 0 0
M END
> <DATABASE_ID>
FDB023843
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)
> <INCHI_KEY>
SHGAZHPCJJPHSC-UHFFFAOYSA-N
> <FORMULA>
C20H28O2
> <MOLECULAR_WEIGHT>
300.4351
> <EXACT_MASS>
300.20893014
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
36.92780140152302
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
> <ALOGPS_LOGP>
5.66
> <JCHEM_LOGP>
5.014367711
> <ALOGPS_LOGS>
-4.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.996647744997455
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
97.79079999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.77e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
isotretinoin
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB023843
> <GENERIC_NAME>
13-cis-Retinoic acid
$$$$