101657590
  -OEChem-01072117463D

 49 51  0     1  0  0  0  0  0999 V2000
    0.1821    0.1050   -1.9890 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    1.1577    1.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -1.0457    1.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710   -2.5453   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    3.4248    1.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -0.2759    0.7521 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -3.0331    1.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    0.7069   -0.7421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4207    0.9178    0.6566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4273   -0.2435    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    0.6035   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -1.1898    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.1659   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    0.9209   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -2.1516    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    1.1558   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    1.7981   -2.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -1.4883   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.3568   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    2.0326   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    2.3599   -2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448   -2.2879   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244   -0.4426   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    2.4650    1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -1.7651   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.9345    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.5647    2.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    1.7007   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    1.7960    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135   -0.6177    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -1.7743    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -2.7398   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855   -1.6052   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.9584    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    2.0404   -3.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -1.9399   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519    1.3850   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    2.4616   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838    3.0375   -2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -3.5784    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -3.3192    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652   -0.0298   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169   -3.3802   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -4.5750   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176   -4.5821    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    1.9926    2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548    2.1944    3.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    3.6116    2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419   -3.4286   -0.4643 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
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 25  1  0  0  0  0
  4 49  1  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03221

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O4S/c1-13(23)26-18-19(14-7-9-15(24)10-8-14)27-17-6-4-3-5-16(17)22(20(18)25)12-11-21-2/h3-10,18-19,21,24H,11-12H2,1-2H3/t18-,19+/m1/s1

> <INCHI_KEY>
WRFWPKPPSGMXIS-MOPGFXCFSA-N

> <FORMULA>
C20H22N2O4S

> <MOLECULAR_WEIGHT>
386.47

> <EXACT_MASS>
386.13002837

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9872589551213966

> <JCHEM_AVERAGE_POLARIZABILITY>
39.33216151659278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.6804729112087924

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.861180986301115

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.667646005359677

> <JCHEM_PKA_STRONGEST_BASIC>
9.018204715122868

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
104.58930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

$$$$