444795
  -OEChem-12090815132D

 50 50  0     0  0  0  0  0  0999 V2000
    8.1962    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -5.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -5.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -2.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -3.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -3.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -2.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    3.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 50  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
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  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
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
444795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgCIAiDSCAAAAAAgAAAICAAAAEgIBAIAAQAAEAAAgAAIkQMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/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+/f/h21H

> <PUBCHEM_CACTVS_XLOGP>
4.2

> <PUBCHEM_EXACT_MASS>
300.20893

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.43512

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.20893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
7847162

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
D00094

> <PUBCHEM_SUBSTANCE_COMMENT>
Keratolytic
CAS: 302-79-4
DrugBank: DB00755
PDB-CCD: REA
LigandBox: D00094
Same as: C00777
Therapeutic category: 4291
ATC code: D10AD01 L01XX14

> <PUBCHEM_SUBSTANCE_SYNONYM>
302-79-4
Avita
Avita (TN)
D00094
Renova
Renova (TN)
Retin A
Retin A (TN)
Tretinoin
Tretinoin (JAN/USP/INN)
Tretinoin (TN)
Vesanoid
Vesanoid (TN)

> <PUBCHEM_GENERIC_REGISTRY_NAME>
302-79-4

> <PUBCHEM_XREF_EXT_ID>
D00094

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?dr+D00094

> <PUBCHEM_CID_ASSOCIATIONS>
444795  1

$$$$