131704210
  -OEChem-11211922193D

 47 46  0     1  0  0  0  0  0999 V2000
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   -1.9597   -0.2154    1.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2166   -2.3465    0.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934   -1.2937   -1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    1.1597   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8527    0.0974    0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    0.7857    0.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    0.1428   -0.2163 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    1.1356   -0.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    0.3615    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735    0.2359    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    0.5401    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123    0.8909   -0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4670    0.0002    0.5395 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4479    0.6239   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    0.2198    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291    2.3369   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045   -0.4714    0.3212 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5151   -1.2461   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116   -1.9373   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    0.2780   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3133   -2.7865    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -2.4965   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    1.2136   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -0.5329   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963    1.1422    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -0.5919    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -0.3041    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    1.4574    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    0.3097   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1950   -0.1289    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    0.8538    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    2.3841   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    2.7653   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3333    0.4725   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8860    1.9847    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787   -2.7437    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710   -3.8383    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3365   -2.4313    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    3.2738    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -1.9093   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513   -3.5588   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -3.1668   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686    1.6261   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 43  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02582

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BGZJEMYSINIAHS-NWGYLPEXSA-N/SDF?record_type=3d

> <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

$$$$