retinoic acid
Mrv2104 10032318382D
22 22 0 0 0 0 999 V2000
9.0765 -0.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3620 0.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2172 -0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5027 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5027 -1.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2171 -1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 -1.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 0.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6297 0.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6461 -0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6461 -1.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3606 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0751 -0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0751 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7896 -0.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5041 -0.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2186 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9331 -0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9331 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6475 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3620 -0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
5 7 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 12 1 0 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
PHUB003073
> <DATABASE_NAME>
phytohub
> <SMILES>
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(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)/b9-6+,12-11+,15-8+,16-14+
> <INCHI_KEY>
SHGAZHPCJJPHSC-YCNIQYBTSA-N
> <FORMULA>
C20H28O2
> <MOLECULAR_WEIGHT>
300.442
> <EXACT_MASS>
300.208930142
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9943172524888088
> <JCHEM_AVERAGE_POLARIZABILITY>
36.71307257933991
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
> <JCHEM_LOGP>
5.014367711
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NEUTRAL_CHARGE>
-1
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.757033385475081
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
97.79079999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
tretinoin
> <JCHEM_VEBER_RULE>
1
$$$$