Mrv1909 12241914112D          

 34 34  0  0  0  0            999 V2000
    1.7861   -0.2846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    5.0778    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5006    5.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    4.6653    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.5221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7861   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.1278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2151   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    3.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    3.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  2 28  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  2  0  0  0  0
  5 23  2  0  0  0  0
  6 26  1  0  0  0  0
  7 26  2  0  0  0  0
  8 31  1  0  0  0  0
  9 31  2  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 27  1  0  0  0  0
 24 14  1  1  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 24 26  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  2  10  -1  15   1
M  END
> <DATABASE_ID>
DB03706

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CS[C@@H](CO)COC1=CC=C(C=C1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t13-,14-,15-/m0/s1

> <INCHI_KEY>
YWXHXYSGHBAIBL-KKUMJFAQSA-N

> <FORMULA>
C19H26N4O10S

> <MOLECULAR_WEIGHT>
502.496

> <EXACT_MASS>
502.136963762

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.004460429515388

> <JCHEM_AVERAGE_POLARIZABILITY>
48.92587385639831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(2S)-1-hydroxy-3-(4-nitrophenoxy)propan-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_LOGP>
-3.9573786047778894

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6182666062158133

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8039814248577828

> <JCHEM_PKA_STRONGEST_BASIC>
9.310768339309687

> <JCHEM_POLAR_SURFACE_AREA>
231.42000000000002

> <JCHEM_REFRACTIVITY>
116.8317

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03706

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01354

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Hydroxy-2-S-glutathionyl-3-para-nitrophenoxy-propane

$$$$