Mrv1909 11221903192D          

 25 24  0  0  0  0            999 V2000
    4.2970   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -0.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8618    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838    1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -0.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970    0.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    1.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -0.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838    0.2104    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  4  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02582

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N=C(O)C(CS)N=C(O)CCCC(N)C(O)=O)(C(C)=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8?,9?,11-/m1/s1

> <INCHI_KEY>
BGZJEMYSINIAHS-NWGYLPEXSA-N

> <FORMULA>
C14H23N3O6S

> <MOLECULAR_WEIGHT>
361.414

> <EXACT_MASS>
361.130756173

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.403478851279345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-[(1-{[(1R)-1-carboxy-2-methylprop-2-en-1-yl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]pentanoic acid

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-1.6726826894069133

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.518986158576002

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.056110052692799

> <JCHEM_PKA_STRONGEST_BASIC>
9.422137143989955

> <JCHEM_POLAR_SURFACE_AREA>
165.79999999999998

> <JCHEM_REFRACTIVITY>
87.9493

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp-6-sulfoquinovose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02582

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00870

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6Z)-6-{[(1Z)-1-{[(1R)-1-Carboxy-2-methyl-2-propen-1-yl]imino}-1-hydroxy-3-sulfanyl-2-propanyl]imino}-6-hydroxynorleucine

$$$$