10021324
  -OEChem-01072117433D

 47 49  0     1  0  0  0  0  0999 V2000
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   -1.6002    0.6499    2.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326   -1.4569    1.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1518   -1.6581   -0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -0.1824    0.7436 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -2.7799   -0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.3099    0.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6789    0.8832    1.4244 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4227   -1.2890    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.3677    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    1.0560    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    1.8672   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    0.5124   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463   -1.6968   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650    1.4716    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    3.0735   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329    1.1541   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -0.8553   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    2.6765    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    3.4811   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -3.9431    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -3.1521   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949    0.4235   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778   -1.5857   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175   -0.9463   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    2.3518    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    1.7032    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -1.0235    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -2.1265    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -1.9854   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -0.8483   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    0.8975    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    3.7031   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    2.2202    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -1.3763   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139   -0.1497    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838    2.9858    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    4.4163   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -3.7835    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -4.8086    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -4.2308   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350   -2.2927   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -3.5262   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182   -3.9260   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546    0.9335   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -2.6512   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   -1.0574   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 36  1  0  0  0  0
  3 10  2  0  0  0  0
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  5  9  1  0  0  0  0
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 24 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03226

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCN1C2=C(S[C@H]([C@@H](O)C1=O)C1=CC=C(O)C=C1)C=CC=C2

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

> <INCHI_KEY>
QYKYTLTVPBXRNC-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>
0.9312935513066275

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5259958234116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.9588260103398425

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.366096696413281

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.508102540976806

> <JCHEM_PKA_STRONGEST_BASIC>
8.154637454134503

> <JCHEM_POLAR_SURFACE_AREA>
64.01

> <JCHEM_REFRACTIVITY>
100.73250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$