54717351
  -OEChem-05231918413D

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    3.0296    2.7129    0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -3.4551   -0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    0.8620    0.4769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5022    0.4372    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    2.0983   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -0.2956    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    0.5378   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188    0.0802   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -0.1396    1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    2.9535   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -0.7876    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920   -0.8654   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697   -0.4604    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    0.1562   -1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -1.8491    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -1.9269   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293    4.1613   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -0.9201    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -2.4187   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399   -0.3005   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647   -0.8383   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    1.1854    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    2.7777   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    1.8348   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1795   -3.7246   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
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 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00045

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O5/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,21-22H,10H2,1H3/t15-/m1/s1

> <INCHI_KEY>
RRZWAMPDGRWRPF-OAHLLOKOSA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.332

> <EXACT_MASS>
324.099773615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.93471469304997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1R)-1-(4-hydroxyphenyl)-3-oxobutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.441142040666666

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.501291188546652

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.386914916570174

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958573806807513

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.84100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$