54744202
  -OEChem-05231917563D

 40 42  0     1  0  0  0  0  0999 V2000
    2.9320    2.3410    0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -0.6460   -1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043    0.3958    2.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -0.2057   -2.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    3.4145    1.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    0.5703    0.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6686    1.8674   -0.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1236    0.1350    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   -0.5595    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    0.0747    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890   -0.3550    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -0.2438   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    2.9823   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -1.5058    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -0.6484   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478   -0.7034   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -0.4351    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    3.5472   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -2.5410    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -1.6834   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -1.1225   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -2.6298    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -0.8529    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -1.1960   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393    0.8312    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    1.7300   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -1.4487    2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    0.0713   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    2.4574    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.1755    2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    3.9721   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    4.3375   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    2.7601   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879   -3.2777    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593   -1.7496   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -1.3890   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -3.4349   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    0.6600    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092   -0.9099    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9390   -1.5198   -0.8611 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>
DBMET00047

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BPZSPAZBZFZZBN-NVXWUHKLSA-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-/m1/s1

> <INCHI_KEY>
BPZSPAZBZFZZBN-NVXWUHKLSA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.332

> <EXACT_MASS>
324.099773615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.63331740063112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1R,2S)-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

$$$$