11434515
  -OEChem-10051721303D

 63 67  0     1  0  0  0  0  0999 V2000
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    5.2383    2.6232   -0.3418 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2355    0.2082   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -0.1117    2.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    2.3014    1.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -2.8932   -0.1157 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0262   -3.1345   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -1.8967    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -4.3235    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -2.5989   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4511    0.1045    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    1.4103    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4025    1.2450    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    0.7287   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    1.9008   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    0.0896    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947   -0.1042   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    2.0916   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    2.6018   -2.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3977    0.3392   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658    3.2206   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835    1.6756   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6792    0.4256    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6728    2.6214    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7681    1.7882    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -3.2279   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5503   -3.2652   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -2.3098    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -5.2695   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -4.7160    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -3.6039   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -1.8963   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -3.0122    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -3.4762   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2559    2.4523    2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    1.3389   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -0.8963    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1336   -0.4226   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1   7   1
M  END
> <DATABASE_ID>
DB08897

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ASMXXROZKSBQIH-VITNCHFBSA-N/SDF?record_type=3d

> <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

$$$$