Mrv0541 05041403142D          

 35 39  0  0  1  0            999 V2000
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13 10  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 17 16  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20  4  2  0  0  0  0
 20  5  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  2  0  0  0  0
 23 11  2  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 18  1  0  0  0  0
 25 24  2  0  0  0  0
 26 19  1  1  0  0  0
 27 20  1  1  0  0  0
 27 26  1  0  0  0  0
 28 14  1  0  0  0  0
 28 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31 17  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 32 26  1  0  0  0  0
 33 25  1  0  0  0  0
 33 27  1  0  0  0  0
 26 34  1  6  0  0  0
 27 35  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03742

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(OC2=C(S[C@]1([H])C1=CC=C(O)C=C1)C=C(O)C=C2)C1=CC=C(OCCN2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1

> <INCHI_KEY>
TWZNCTCQAGRUGQ-RRPNLBNLSA-N

> <FORMULA>
C27H29NO4S

> <MOLECULAR_WEIGHT>
463.588

> <EXACT_MASS>
463.181729111

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9762779328498042

> <JCHEM_AVERAGE_POLARIZABILITY>
50.86958221577375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-(4-hydroxyphenyl)-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.269407533177078

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.116983096045942

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.454756416239855

> <JCHEM_PKA_STRONGEST_BASIC>
8.728420021200023

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
132.63819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03742

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01315

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Compound 4-D

$$$$