Mrv1909 04232020022D          

 32 34  0  0  0  0            999 V2000
    2.1130    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8274    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7448    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 20  1  0  0  0  0
  6 30  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 16  9  1  1  0  0  0
 10 12  1  0  0  0  0
 10 14  1  6  0  0  0
 11 13  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01712

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CSCCN1S(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1

> <INCHI_KEY>
NDDSSAGSYFVBTG-SFTDATJTSA-N

> <FORMULA>
C23H28N2O5S2

> <MOLECULAR_WEIGHT>
476.609

> <EXACT_MASS>
476.143963396

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4170174538683414e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
49.01083401209203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2S)-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}-3-phenylpropanoate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.2136578496666672

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.848618646300345

> <JCHEM_PKA_STRONGEST_BASIC>
-5.226337870530359

> <JCHEM_POLAR_SURFACE_AREA>
92.77999999999999

> <JCHEM_REFRACTIVITY>
125.67460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01712

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02976

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-4-(p-toluenesulfonyl)-1,4-thiazane-3-carboxylicacid-L-phenylalanine ethyl ester

$$$$