118984411
  -OEChem-10061700223D

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    4.4126   -2.0270   -1.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3263   -1.7367    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1432   -0.9023    2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1581   -1.6598    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -1.9562   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    0.5035   -2.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0797   -0.0130   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274    1.3150   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.9620    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    2.1677    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13448

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1[C@@H]2CCC(C)(C)[C@@H]1C[C@@H](C2)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3/t14-,15-,16+/m1/s1

> <INCHI_KEY>
AMHPTVWBZSYFSS-OAGGEKHMSA-N

> <FORMULA>
C21H27NO3S2

> <MOLECULAR_WEIGHT>
405.57

> <EXACT_MASS>
405.143236081

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.46190086510783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S)-6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl 2-hydroxy-2,2-bis(thiophen-2-yl)acetate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.01014221691052

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.398250063108035

> <JCHEM_PKA_STRONGEST_BASIC>
9.36256818935029

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
107.83420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S)-6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl hydroxybis(thiophen-2-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$