131704211
  -OEChem-11211922213D

 47 48  0     1  0  0  0  0  0999 V2000
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   -1.8724    0.2107    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    3.3923   -1.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455    2.1137   -0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3414    0.4602   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245   -0.4957    1.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717   -3.8894    0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    0.8118   -0.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527    0.5417   -0.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    0.8982    0.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0615    0.2765   -0.6953 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7598    1.0872   -0.6747 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5144    1.3528    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -1.7740   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    0.2313    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128   -1.6803   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -0.4057   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -0.2477   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    2.2195   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    3.1669   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -1.2761   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -0.4433    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183   -0.1608    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -2.6692   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -2.4999   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359   -1.6672    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162   -2.6954    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719    0.7700   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591    0.3034   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521    1.0296   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898   -2.8143   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -1.3307   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.3042    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677    2.9795   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    3.1275   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0835   -1.1394   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    0.3462    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3554   -3.8488    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02588

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$