Mrv1652304202019462D          

 22 22  0  0  0  0            999 V2000
 9997.875010000.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.589510000.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.304010000.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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
10002.164110001.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.304010001.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4429 9998.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9730 9999.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.447810001.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.446510000.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.732010000.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7320 9999.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4465 9998.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1610 9999.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.161010000.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 16  1  0  0  0  0
 21 15  1  0  0  0  0
 21 14  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001852

> <DATABASE_NAME>
bmdb

> <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

> <BMDB_ID>
BMDB0001852

> <GENERIC_NAME>
Retinoic acid

> <SYNONYMS>
(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate; (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid; 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate; 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid; Acide retinoique (French); all-(E)-Retinoic acid; all-trans-Retinoate; all-trans-Retinoic acid; all-trans-Tretinoin; all-trans-Vitamin A acid; all-trans-Vitamin A1 acid; beta-Retinoic acid; Retinoate; Retinoic acid; trans-Retinoic acid; Tretin M; Tretinoine (French); Vitamin A acid

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