54731323
  -OEChem-05231918403D

 40 42  0     1  0  0  0  0  0999 V2000
    1.6789   -0.9763   -1.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    0.8471    1.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -1.7156   -2.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -3.4663   -0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    1.7471    1.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -0.6510   -0.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2389   -0.4597   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -1.4747    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534    0.6823   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    0.2140    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    0.3257    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   -1.1005   -1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -2.9627    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -0.2762   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    1.2529   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365    1.3343    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    1.0094    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748   -0.2175   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    2.4756   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    2.5569    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -3.8150    2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608    1.0779    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959    3.1276   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    0.4648   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -1.2215   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -1.4095    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -1.1260    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    0.7561   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    0.9252    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    1.4868    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -0.6964   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    2.9202   -2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    3.0648    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -3.4563    2.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -4.8524    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028   -3.7723    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185    4.0796   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    0.5168   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.7122    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    2.1109    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 39  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 22  1  0  0  0  0
  5 40  1  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 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 22  2  0  0  0  0
 17 30  1  0  0  0  0
 18 24  2  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00043

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3/t14-/m0/s1

> <INCHI_KEY>
IQWPEJBUOJQPDE-AWEZNQCLSA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.332

> <EXACT_MASS>
324.099773615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.99899789941727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dihydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.441142040666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.892018184586885

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.3065864685328465

> <JCHEM_PKA_STRONGEST_BASIC>
-5.946056621858487

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.84100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S,S)-warfarin alcohol

> <JCHEM_VEBER_RULE>
0

$$$$