Mrv1572004091615182D          

 28 30  0  0  0  0            999 V2000
    0.8321    2.8089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    2.2988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4817    1.4732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    1.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3090    1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151    2.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    2.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    1.0630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1963    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    0.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.2434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2754   -0.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    1.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -0.2584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -2.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   -3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821   -3.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -2.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    0.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379    3.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 18 21  1  0  0  0  0
 15 16  1  0  0  0  0
  5 15  1  1  0  0  0
  4 27  2  0  0  0  0
  2 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00886

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCC[C@H](N1C(=O)[C@H](CCS2)NC(=O)[C@@H](S)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1

> <INCHI_KEY>
LVRLSYPNFFBYCZ-VGWMRTNUSA-N

> <FORMULA>
C19H24N2O4S2

> <MOLECULAR_WEIGHT>
408.53

> <EXACT_MASS>
408.117749609

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.798642579360504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,7S,10aS)-5-oxo-4-[(2S)-3-phenyl-2-sulfanylpropanamido]-octahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.061547748333332

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.280013648931325

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7673110983519473

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5925315989828106

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
106.6794

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
omapatrilat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00886

> <SECONDARY_ACCESSION_NUMBERS>
APRD00443

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Omapatrilat

> <SYNONYMS>
Omapatrilat; Omapatrilate

> <INTERNATIONAL_BRANDS>
Vanlev

$$$$