39186
  -OEChem-01072117553D

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    1.7616   -0.1508    0.4361 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -3.1589    0.1749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    1.3472   -0.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2912    1.2407    0.7067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4551   -0.0697    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -1.2569    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1078   -2.0810   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002    1.2148   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    2.3981   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564   -0.7697   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3276    2.1847   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    2.7820   -2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770   -1.4408   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094    0.6602   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -4.0338    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864   -3.9333   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -0.7258   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319    1.4515    3.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    1.6185    4.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9185   -2.7973   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0097   -1.8777    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -1.4515   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -2.4709   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    0.8027    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    2.8531   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3524    2.4744   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00343

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1

> <INCHI_KEY>
HSUGRBWQSSZJOP-RTWAWAEBSA-N

> <FORMULA>
C22H26N2O4S

> <MOLECULAR_WEIGHT>
414.518

> <EXACT_MASS>
414.16132802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9373891059483869

> <JCHEM_AVERAGE_POLARIZABILITY>
43.679221382801245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

> <JCHEM_LOGP>
2.7272518843333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.860751889993132

> <JCHEM_PKA_STRONGEST_BASIC>
8.175280193715892

> <JCHEM_POLAR_SURFACE_AREA>
59.08

> <JCHEM_REFRACTIVITY>
114.36630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$