Mrv1909 11261904592D          

 20 20  0  0  0  0            999 V2000
    1.2932   -0.0166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    0.3958    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2933   -0.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648   -0.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -3.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    1.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    2.1184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    2.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.0166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2932    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
 12  8  1  1  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
DB03834

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CN1C=CN=N1)([C@@H](N\C=C/C=O)C(O)=O)S([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)(H,18,19)/p-1/b3-2-/t8-,10-/m0/s1

> <INCHI_KEY>
YGFMROFTTCPCKY-AARLMMRRSA-M

> <FORMULA>
C10H13N4O5S

> <MOLECULAR_WEIGHT>
301.3

> <EXACT_MASS>
301.061214289

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.818833883969393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-carboxy-2-methyl-1-{[(1Z)-3-oxoprop-1-en-1-yl]amino}-3-(1H-1,2,3-triazol-1-yl)propane-2-sulfinate

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-1.9370700331151292

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.377369087026545

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.001880924459352

> <JCHEM_PKA_STRONGEST_BASIC>
0.7366751464722887

> <JCHEM_POLAR_SURFACE_AREA>
137.24

> <JCHEM_REFRACTIVITY>
78.63279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03834

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03014

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-3-(dioxidosulfanyl)-N-[(1Z)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine

> <SYNONYMS>
Tazobactam Intermediate

$$$$