R1F
  Mrv0541 02241214062D          

 26 27  0  0  0  0            999 V2000
   -4.9065   -0.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -0.2301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4776   -1.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -0.2301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    0.1824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -0.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    1.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3235    1.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046   -1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920    1.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -0.5221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 26  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
DB08456

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CSSCC1=C(C2=CC=CC=C2)C(C)(C)[N+](=O)C1(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O3S2/c1-17(2)13(10-24-25-11-14(19)16(21)22)15(18(3,4)20(17)23)12-8-6-5-7-9-12/h5-9,14H,10-11,19H2,1-4H3/p+1/t14-/m0/s1

> <INCHI_KEY>
InChIKey=QYUQBTDVKOREGR-AWEZNQCLSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.58465587106275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
381.130659056

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C18H25N2O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({[(2R)-2-amino-2-carboxyethyl]disulfanyl}methyl)-2,2,5,5-tetramethyl-1-oxo-4-phenyl-2,5-dihydro-1H-1$l^{5}-pyrrol-1-ylium

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.365355521097256

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MASS>
381.533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7691165470194585

> <JCHEM_PKA_STRONGEST_BASIC>
9.039581478897546

> <JCHEM_POLAR_SURFACE_AREA>
83.4

> <JCHEM_REFRACTIVITY>
104.95400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({[(2R)-2-amino-2-carboxyethyl]disulfanyl}methyl)-2,2,5,5-tetramethyl-1-oxo-4-phenyl-1H-1$l^{5}-pyrrol-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08456

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(2,2,5,5-TETRAMETHYL-1-OXO-4-PHENYL-2,5-DIHYDRO-1H-PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE

$$$$