54742171
  -OEChem-05231918153D

 40 42  0     1  0  0  0  0  0999 V2000
   -2.9588    2.1888   -0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    0.2908    1.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -0.6902   -1.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047    1.1389    2.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    3.5974    0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    0.6445    0.3532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6149    1.7322   -0.7138 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0989    0.2629    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -0.5697    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739   -0.3307   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -0.6474   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    0.6035    1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    2.9356   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.3001    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -0.9522   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -0.3250    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -1.2613   -1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895    3.2838   -1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507   -2.4130    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786   -2.0649   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -0.5920    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -2.7953   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -1.5358   -1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -1.2011   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638    1.1115    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    1.3479   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -1.0137    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -0.4253   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    2.7741   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -1.5283   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    2.4549   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    4.1713   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355    3.4999   -2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -2.9820    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -2.3645   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -0.3296    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -3.6622   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -1.5671   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857   -2.0083   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9861   -1.4149    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  2  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 17 23  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02562

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(C(C)=O)[C@@]([H])(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O5/c1-11(20)17(21)15(12-7-3-2-4-8-12)16-18(22)13-9-5-6-10-14(13)24-19(16)23/h2-10,15,17,21-22H,1H3/t15-,17-/m0/s1

> <INCHI_KEY>
BPZSPAZBZFZZBN-RDJZCZTQSA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.332

> <EXACT_MASS>
324.099773615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.84164572582506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1S,2R)-2-hydroxy-3-oxo-1-phenylbutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.9515951716666662

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.075896959237513

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.475785409942328

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6788988243567418

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.27530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-6-hydroxywarfarin

> <JCHEM_VEBER_RULE>
0

$$$$