Mrv0541 08221313002D          

 33 37  0  0  1  0            999 V2000
   14.1613   -4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1613   -4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4187   -5.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7175   -4.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4187   -6.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0162   -5.3093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2737   -4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0162   -6.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5312   -5.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5212   -5.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2737   -6.5881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5312   -6.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0262   -5.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2737   -7.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8287   -3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5738   -2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7488   -2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938   -3.5868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5593   -7.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -7.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1550   -7.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -7.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -6.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386   -6.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241   -6.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240   -7.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385   -7.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8723   -5.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6287   -4.9858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9518   -6.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1757   -5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7574   -6.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8758   -4.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 14 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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  2  0  0  0  0
  1 28  1  0  0  0  0
  1 33  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
DB08897

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1

> <INCHI_KEY>
ASMXXROZKSBQIH-VITNCHFBSA-N

> <FORMULA>
C26H30NO4S2

> <MOLECULAR_WEIGHT>
484.651

> <EXACT_MASS>
484.161624833

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9995526868224271

> <JCHEM_AVERAGE_POLARIZABILITY>
52.09080673245558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-1-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-1-ium

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
0.44652562186158723

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.3491939949494

> <JCHEM_PKA_STRONGEST_BASIC>
-4.833062546609132

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
141.3325

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08897

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aclidinium

> <SYNONYMS>
Aclidinio

> <PRODUCTS>
Bretaris Genuair; Brimica Genuair; Duaklir Genuair; Duaklir Pressair; Eklira Genuair; Tudorza Genuair; Tudorza Pressair

> <SALTS>
Aclidinium bromide

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