11963552
  -OEChem-10051721183D

 39 40  0     0  0  0  0  0  0999 V2000
   -2.8980    2.8944   -0.1215 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -2.1375    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    1.4782    1.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -2.9219    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676    0.8745    0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842   -1.2369   -1.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    2.5634    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    2.4931   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    1.5840   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    0.6446   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    1.3308    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    1.7940   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -0.7451   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    0.0906    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    1.1847   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   -2.3233    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -1.5662    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -1.0661    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   -2.9056   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -1.3881   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.3662    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764   -1.0078    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718    2.7556    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    3.4262   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    2.0015   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    3.5155   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    1.1715   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    2.5689   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    1.5529    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    1.1597   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    0.1457    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -3.0588    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -2.1399    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029   -1.1276   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -2.9856   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -3.9187    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   -1.6530    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -3.2017   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291    0.1499    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 38  1  0  0  0  0
  5 21  1  0  0  0  0
  5 39  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08293

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(O)=C2C(CC(=O)CCC\C=C\CCOC2=O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1+

> <INCHI_KEY>
AQKZYZQONWDDLS-HNQUOIGGSA-N

> <FORMULA>
C16H17ClO5

> <MOLECULAR_WEIGHT>
324.756

> <EXACT_MASS>
324.076451361

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.48650232917265573

> <JCHEM_AVERAGE_POLARIZABILITY>
31.08996565423725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-12-chloro-13,15-dihydroxy-1,3,4,7,8,9,10,11-octahydro-2-benzoxacyclotridecine-1,10-dione

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
4.034366592333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.846437504593132

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.025893325657697

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3044046231758415

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
84.12449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$