107891
  -OEChem-01072117213D

 52 54  0     1  0  0  0  0  0999 V2000
    0.2837    0.0356   -2.1540 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    1.8229    1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -0.5220    1.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059   -1.3751   -0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    2.1920    2.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -0.2455    0.6136 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -3.3130    1.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.9968   -1.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1096    1.2843    0.3578 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5387    0.0723    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    0.3843   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    0.3592   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -1.2037    1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    0.6468   -1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -2.3860    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    0.7343   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -0.9019   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    1.0404   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    1.2763   -2.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904    1.3673   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    1.6453   -2.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -1.4856   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287    0.4568   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729   -0.8063   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    2.2420    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   -4.4311    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    2.7818    3.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9820   -2.6682   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    1.9741   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    2.0640    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -1.5797    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -0.6951    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -2.0501   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -2.8934    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.5676    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -1.4699    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    2.0250   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    1.4705   -3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    1.6455   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115    2.1327   -3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -3.6653    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931   -2.4715    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3970    0.9909   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895   -5.0015    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001   -5.1090    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -4.0897   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    3.1077    4.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    3.6410    2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229    1.9991    3.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0354   -2.9669   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333   -3.4147   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -2.6460    1.0263 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 25  1  0  0  0  0
  3 10  2  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
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  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 11 14  1  0  0  0  0
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 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03220

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
YOMLDISQSWWYOT-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>
1.0000149686844428

> <JCHEM_AVERAGE_POLARIZABILITY>
41.208767547980315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.3442039469999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.860890473676047

> <JCHEM_PKA_STRONGEST_BASIC>
9.197975428837813

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
109.07160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

$$$$