Mrv1572004221606592D          

 23 25  0  0  1  0            999 V2000
    4.9141   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -3.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0408   -1.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2365   -1.7427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -1.5143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -2.3378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
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 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 13 12  1  0  0  0  0
 15 10  1  6  0  0  0
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 16 14  1  0  0  0  0
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 17 16  2  0  0  0  0
 14 18  1  6  0  0  0
 19 16  1  0  0  0  0
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 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020739

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(O)C(O)=NC2=CC=CC=C2S[C@@]1([H])C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,14-15,18H,1H3,(H,17,19)/t14-,15+/m1/s1

> <INCHI_KEY>
LHBHZALHFIQJGJ-CABCVRRESA-N

> <FORMULA>
C16H15NO3S

> <MOLECULAR_WEIGHT>
301.36

> <EXACT_MASS>
301.077264521

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.829523539404114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine-3,4-diol

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.130872553333333

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.687245731949456

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0920467023100255

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43793093488259005

> <JCHEM_POLAR_SURFACE_AREA>
62.05000000000001

> <JCHEM_REFRACTIVITY>
84.83490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2S,3s)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5h)-one

> <CAS>
42399-49-5

> <SYNONYMS>
(2S-cis)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one

$$$$