11987678
  -OEChem-01092014443D

 48 49  0     1  0  0  0  0  0999 V2000
   -2.0577    1.1045   -0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -1.5887    1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -1.0877   -2.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    1.0033    1.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -2.6345   -1.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    3.5856   -0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    3.1069    0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8516   -0.3502    1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544   -1.5930    0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487   -2.2105    0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -0.1053   -0.4796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -0.5280    0.7001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473   -0.7843   -0.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9343    0.2276    0.2860 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3554    1.3088   -0.3791 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1329    0.7305    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -1.6001   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    2.0326   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018    1.2925   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    0.0097    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    0.3658   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -2.6356    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    2.7344    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -0.2377   -1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    0.1034    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4590   -0.7516    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909    1.7334   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -1.1035   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059   -0.7624    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937   -1.3659    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    0.8290    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -0.2655   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    1.3826   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    2.6801    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    2.6602   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -3.3694    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -2.2409    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -3.1476    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -0.0438   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    0.5654    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    2.6696   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.1936   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -1.6335   -3.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -1.5709   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -0.9581    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    4.5041    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6522   -0.8255    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567   -2.2762    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 43  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7 23  2  0  0  0  0
  8 26  1  0  0  0  0
  8 47  1  0  0  0  0
  9 26  2  0  0  0  0
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 15 33  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 28  1  0  0  0  0
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 25 29  2  0  0  0  0
 25 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04740

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O10/c1-8-7-30-16(19-12(8)15(25)26)18(29-2,17(27)28)20-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,16,21H,1,7H2,2H3,(H,20,22)(H,23,24)(H,25,26)(H,27,28)/t11-,16+,18+/m0/s1

> <INCHI_KEY>
ZTOQXKUYWZBJLG-LIXBPZJASA-N

> <FORMULA>
C18H18N2O10

> <MOLECULAR_WEIGHT>
422.346

> <EXACT_MASS>
422.096144788

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.0028579547148975

> <JCHEM_AVERAGE_POLARIZABILITY>
38.035334475496064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.5536509480000005

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.067025728947237

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.462028241111147

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9341722814876494

> <JCHEM_POLAR_SURFACE_AREA>
192.04999999999995

> <JCHEM_REFRACTIVITY>
95.75440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene

> <JCHEM_VEBER_RULE>
0

$$$$