158945
  -OEChem-01072117323D

 47 49  0     1  0  0  0  0  0999 V2000
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    1.0454   -0.9762    2.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    1.3788    1.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    0.7453   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.4727    0.7863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448    3.5121   -0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -1.4444    0.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1246   -0.9815    1.4214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5120    0.4038    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -0.6285    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    1.7143    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -0.8558   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -1.4998   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    2.2926   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388   -0.8380    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -2.5650   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -1.6954   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    0.5192   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -1.9053   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -2.7733   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -1.1567   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    1.0580   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    0.2201   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    4.0561   -1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    2.1605   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -2.5313    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -1.7045    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116    1.5425    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    2.4559    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5726    1.5732   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.2090    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -3.2363   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -2.7697    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    1.1934   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -0.2629    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5835   -2.0584    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268   -3.6012   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    4.2055    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -1.8142   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926    2.1343   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    4.3146   -2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7611    4.9678   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8268    3.3509   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478    2.6873    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719    2.4995   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    2.4043   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 36  1  0  0  0  0
  3  9  2  0  0  0  0
  4 23  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
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  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
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 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03222

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCN1C2=C(S[C@H]([C@@H](O)C1=O)C1=CC=C(OC)C=C1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O3S/c1-20-11-12-21-15-5-3-4-6-16(15)25-18(17(22)19(21)23)13-7-9-14(24-2)10-8-13/h3-10,17-18,20,22H,11-12H2,1-2H3/t17-,18+/m1/s1

> <INCHI_KEY>
HNXJRKQNTGIDDU-MSOLQXFVSA-N

> <FORMULA>
C19H22N2O3S

> <MOLECULAR_WEIGHT>
358.46

> <EXACT_MASS>
358.13511375

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9936931937593592

> <JCHEM_AVERAGE_POLARIZABILITY>
37.38403086398328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

> <JCHEM_LOGP>
1.9030785366666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.11623046432285

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.33486392986846

> <JCHEM_PKA_STRONGEST_BASIC>
9.197764308299304

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
99.92010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$