Mrv1652304202019462D          

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10000.019510000.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.735110000.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.450610000.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.164110000.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.879710000.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.593210000.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.308710000.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.593210001.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM002268

> <DATABASE_NAME>
chemdb

> <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_POLARIZABILITY>
36.845994315681

> <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

> <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>
97.79079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tretinoin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2884

> <NAME>
9-cis-Retinoic acid

> <CAS>
302-79-4

> <SYNONYMS>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid; (all-e)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid; 15-Apo-beta-caroten-15-oate; 15-Apo-beta-caroten-15-oic acid; 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ecl); 9-cis-Retinoate; 9-cis-Tretinoin; 9-Retinoate; 9-Retinoic acid; Aberel; Aberela; AGN 100335; Airol; Aknoten; Alitretinoin; all trans Retinoic acid; all trans-Retinoic acid; all-(e)-Retinoic acid; All-trans- Vitamin A1 acid; All-trans-b-retinoate; All-trans-b-retinoic acid; All-trans-beta-retinoate; All-trans-beta-retinoic acid; all-trans-Retinoic acid; all-trans-Tretinoin; All-trans-vitamin a acid; all-trans-Vitamin a1 acid; alpha-Vitaminsyre; Amnesteem; ATRA; Atragen; Atralin; Avita; Avitoin; B-Retinoate; B-Retinoic acid; beta-Retinoate; beta-Retinoic acid; Claravis; Dermairol; Effederm; Epi-aberel; Eudyna; Isoretinoin; Isotretinoin retinoate; Isotretinoin retinoic acid; Kétrel; Panretin; Panretin gel; Panretyn; Panrexin; Refissa; Renova; Retacnyl; Retin a; Retin-a; Retin-a micro; Retinoate; Retinoic acid; Retinova; Retionic acid; Retisol-a; Ro 1-5488; Solage; Sotret; Stieva-a; Trans-retinoate; Trans-retinoic acid; trans-Vitamin a acid; Tretin m; Tretin-X; TRETIN.X; tretinoin; Tretinoin; Tretinoin/all-trans retinoate; Tretinoin/all-trans retinoic acid; Tretinoina; Trétinoïne; Tretinoinum; Tretinon; Vesanoid; Vesnaroid; Vitamin A acid; Vitinoin

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Antineoplastic Agent; Metabolite; Nutraceutical; Cell Stimulant and Proliferant; Keratolytic Agent; Synthetic Compound

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