25834477
  -OEChem-01072117563D

 52 54  0     1  0  0  0  0  0999 V2000
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   -1.6471   -0.9482   -1.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    1.1471   -1.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6013    2.8064    1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -3.2499   -1.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    0.0742   -0.6282 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    2.6229   -0.6421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -0.8234    0.6732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6287   -0.9188   -0.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3338    0.2139   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    0.9773   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -0.9644    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    0.1509    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.3633    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    1.7513   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399   -1.5984   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -2.3952    2.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885   -0.3103    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    1.5047    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -2.6280    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -3.0319    1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7571    0.5820    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    2.3971    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978    2.9696    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    3.8368   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -2.1870   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    1.9357    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -2.0640   -3.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -1.8215    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -1.8477   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    0.4133   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    1.6751   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    2.3098    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    1.0403    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -1.3446   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -2.7040    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597   -1.3619    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    1.9047    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -3.1155    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -3.8290    2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414    0.2167    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    3.4508    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    3.4938    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761    3.6084   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    2.0702    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    3.6142   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    4.4900   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    4.4080   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   -1.4591   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7635   -1.6153   -4.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2850    3.6993    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03227

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3/h4-11,19-20,25H,12-13H2,1-3H3/t19-,20+/m1/s1

> <INCHI_KEY>
ALISTFINEQANJP-UXHICEINSA-N

> <FORMULA>
C21H24N2O4S

> <MOLECULAR_WEIGHT>
400.49

> <EXACT_MASS>
400.145678435

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9313003598981501

> <JCHEM_AVERAGE_POLARIZABILITY>
41.809723555934944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.400084673502587

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.861042483332009

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50851217796119

> <JCHEM_PKA_STRONGEST_BASIC>
8.15464322636805

> <JCHEM_POLAR_SURFACE_AREA>
70.08

> <JCHEM_REFRACTIVITY>
109.88400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$