56842683
  -OEChem-05231918393D

 41 43  0     1  0  0  0  0  0999 V2000
    2.3431    0.9490    1.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5007    2.5863    0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -0.6423   -1.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    1.6068    2.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    0.6806    0.3313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6631    1.6005   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    0.5049    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    1.9240   -0.8293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9203   -0.6662    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -0.0901   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    1.0642    1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -0.1954   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316    2.8289   -1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -1.3337    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -1.2363   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    0.3304    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -2.5715    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817   -2.4739   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -0.8001   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671    0.2723    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069   -3.1416    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -0.8665   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -0.3306   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    1.1874    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    2.5485   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    1.2063   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    1.0179   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    2.3547   -2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008    3.0660   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    3.7838   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -0.9010    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -0.7615   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550    2.7719    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637   -3.0914    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -2.9189   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191   -1.2190   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    0.6910    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -4.1054    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -1.4869   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361   -1.3346   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218   -0.3834   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 33  1  0  0  0  0
  3 10  1  0  0  0  0
  3 39  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02557

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15-/m0/s1

> <INCHI_KEY>
ZUJMMGHIYSAEOU-WFASDCNBSA-N

> <FORMULA>
C19H18O4

> <MOLECULAR_WEIGHT>
310.349

> <EXACT_MASS>
310.12050906

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.82694930420042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.7152200126666663

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.643393855052873

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6313602075647164

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5224604068218177

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
87.99110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$