Mrv1909 02222116232D          

 43 47  0  0  0  0            999 V2000
    3.5723    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.3167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.7457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.5062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -3.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0012   -3.5062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1448   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18  5  2  0  0  0  0
 19  4  2  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21  6  2  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  2  0  0  0  0
 23 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 27  9  1  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31  5  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 32 39  2  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
 38 41  1  6  0  0  0
 37 42  1  1  0  0  0
 36 43  1  6  0  0  0
 35 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03259

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(CCN1CCN(CCOC(=O)C2OC(O)[C@@H](O)[C@H](O)[C@H]2O)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C29H33F3N2O7S/c30-29(31,32)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)42-22)5-3-9-33-10-12-34(13-11-33)14-15-40-28(39)26-24(36)23(35)25(37)27(38)41-26/h1-2,4-8,16,23-27,35-38H,3,9-15H2/b18-5-/t23-,24-,25+,26?,27?/m1/s1

> <INCHI_KEY>
IAVSXNRUESSFQO-ODLIZOIZSA-N

> <FORMULA>
C29H33F3N2O7S

> <MOLECULAR_WEIGHT>
610.65

> <EXACT_MASS>
610.196057074

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8592147642780184

> <JCHEM_AVERAGE_POLARIZABILITY>
60.843135191934266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{3-[(9Z)-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethyl (3R,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

> <JCHEM_LOGP>
2.54899418

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.604405424242886

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.2833511879986

> <JCHEM_PKA_STRONGEST_BASIC>
7.821037525318853

> <JCHEM_POLAR_SURFACE_AREA>
122.93000000000002

> <JCHEM_REFRACTIVITY>
160.46780000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03259

> <NAME>
Flupentixol glucuronide

$$$$