Mrv1909 11221903212D          

 29 30  0  0  0  0            999 V2000
   -1.2421    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    1.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    0.2422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -0.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5417   -1.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -1.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -0.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -0.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -1.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -0.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0790    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048   -0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    1.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788    1.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140   -0.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048   -0.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  6  0  0  0
  3  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 28  2  0  0  0  0
 10 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  1  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 23 24  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02588

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(NC(=O)[C@@H](C(O)=O)C1=CC=C(O)C=C1)(C=O)[C@H]1OCC(=C)C(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O9/c1-9-7-29-17(19-13(9)16(26)27)18(8-21,28-2)20-14(23)12(15(24)25)10-3-5-11(22)6-4-10/h3-6,8,12,17,22H,1,7H2,2H3,(H,20,23)(H,24,25)(H,26,27)/t12-,17+,18-/m0/s1

> <INCHI_KEY>
GOYCBKVVHGALFQ-RZAIGCCYSA-N

> <FORMULA>
C18H18N2O9

> <MOLECULAR_WEIGHT>
406.3435

> <EXACT_MASS>
406.101230184

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0071451313073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{1-[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetamido]-1-methoxy-2-oxoethyl}-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.395034695666667

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5965265106145794

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.895112068289752

> <JCHEM_PKA_STRONGEST_BASIC>
-3.721077598530228

> <JCHEM_POLAR_SURFACE_AREA>
171.82

> <JCHEM_REFRACTIVITY>
94.82900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp-6-sulfoquinovose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02588

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02215

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-[(1R)-1-{[(2S)-2-Carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid

$$$$