124083048
  -OEChem-09122311583D

 53 56  0     1  0  0  0  0  0999 V2000
    3.0378    1.1702    2.1805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499   -0.8589   -0.1291 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360    1.6435    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.2323   -0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755   -0.1932   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -4.3658    0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -4.2991    0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   -1.4833    1.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    0.4327   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433   -1.8024   -1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    4.0214   -0.2735 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8483    1.3012   -0.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4521    1.9649    1.0460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4829    1.9048   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    3.4938    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    3.4297   -1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775   -0.2160   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.9443   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -0.8843   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    5.4798   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -2.3357   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377   -2.2776   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501   -3.0087    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -3.0785    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -0.9299   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -2.2668    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.0672   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    0.9038    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825   -0.2485   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709    1.6934    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298    0.5413   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740    1.5123   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999    1.6269   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    1.6055    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    1.6507   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    1.4948   -2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    3.9349    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    3.7810    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    3.6985   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    3.8187   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    5.9250    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396    5.8775   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    5.8206   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    2.0529    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -2.8340   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -2.7905    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -4.7644    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -0.9945   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836   -1.9992    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915    0.3006   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765    2.4547    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6324    0.4014   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    2.1274   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 44  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 19  1  0  0  0  0
  6 23  1  0  0  0  0
  6 47  1  0  0  0  0
  7 24  2  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
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 32 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18104

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CC[C@@H]([C@H](O)C1)C1=C2OC(=CC(=O)C2=C(O)C=C1OP(O)(O)=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClNO8P/c1-23-7-6-12(16(26)10-23)19-18(31-32(27,28)29)9-15(25)20-14(24)8-17(30-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,16,25-26H,6-7,10H2,1H3,(H2,27,28,29)/t12-,16+/m0/s1

> <INCHI_KEY>
YRNFLVUMZIRYKY-BLLLJJGKSA-N

> <FORMULA>
C21H21ClNO8P

> <MOLECULAR_WEIGHT>
481.82

> <EXACT_MASS>
481.0693313

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0027629916611147

> <JCHEM_AVERAGE_POLARIZABILITY>
44.42698458718704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxo-4H-chromen-7-yl]oxy}phosphonic acid

> <JCHEM_LOGP>
0.9677315298048549

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.044244208996372

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.720061110392714

> <JCHEM_PKA_STRONGEST_BASIC>
7.67914417051458

> <JCHEM_POLAR_SURFACE_AREA>
136.76000000000002

> <JCHEM_REFRACTIVITY>
118.61089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$