210
  Mrv0541 02231214312D          

 31 36  0  0  0  0            999 V2000
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    2.9958    3.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    3.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205   -3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -3.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076   -4.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -2.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -3.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -0.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280    0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
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 20 23  1  0  0  0  0
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 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
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 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00210

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)

> <INCHI_KEY>
LZCDAPDGXCYOEH-UHFFFAOYSA-N

> <FORMULA>
C28H28O3

> <MOLECULAR_WEIGHT>
412.5201

> <EXACT_MASS>
412.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990253745197029

> <JCHEM_AVERAGE_POLARIZABILITY>
47.63906526039273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[3-(adamantan-1-yl)-4-methoxyphenyl]naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
6.458501423666666

> <ALOGPS_LOGS>
-8.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9892612421177724

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8289204668822325

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
122.07189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00210

> <SECONDARY_ACCESSION_NUMBERS>
APRD00780

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Adapalene

> <SYNONYMS>
6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid; Adapalene; Adapalène; Adapaleno; Adapalenum

> <PRODUCTS>
ADAPALENE and BENZOYL PEROXIDE; Adapalene; Adapalene 0.1% / Benzoyl Peroxide 2.5% / Clindamycin 1%; Adapalene 0.1% / Benzoyl Peroxide 2.5% / Niacinamide 4%; Adapalene 0.3% / Benzoyl Peroxide 2.5% / Clindamycin 1%; Adapalene 0.3% / Benzoyl Peroxide 2.5% / Niacinamide 4%; Adapalene 0.3% / Niacinamide 4%; Adapalene Gel; Adapalene Gel USP, 0.3%; Adapalene Topical Solution; Adapalene and Benzoyl Peroxide; Adapalene and Benzoyl Peroxide 0.1%/2.5% Gel Pad; Adapalene and Benzoyl Peroxide Gel, 0.1%/2.5%; Adapalene and Benzoyl Peroxide Swab; Adapalene and benzoyl peroxide; Cabtreo; Clindap-T; Curist Acne Relief; Differin; Differin Xp; Effaclar; Epiduo; Epiduo Forte; Neutrogena Adapalene 0.1% Acne Treatment; Nuvya; PanOxyl; Proactiv MD Adapalene Acne Treatment; Sandoz Adapalene / Benzoyl Peroxide; Sandoz Adapalene / Benzoyl Peroxide Forte; Tactupump; Tactupump Forte; Taro-adapalene/benzoyl Peroxide; Taro-adapalene/benzoyl Peroxide Forte

> <INTERNATIONAL_BRANDS>
Adaferin; Differine

$$$$