441140
  -OEChem-10051719143D

 41 43  0     1  0  0  0  0  0999 V2000
    2.4502   -2.9483   -0.5177 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -1.3861   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882   -1.4171    1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    1.9529    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769    0.1201   -0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    2.7567    0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149   -0.9787    0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -0.4149   -0.2717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9518   -0.3264   -1.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2528    0.4762   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    0.8817    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -0.8312    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.2220   -2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    0.6211    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -0.7114   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -0.0349   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.6786    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    1.4502    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -1.2854   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    0.8838    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466   -0.4741    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -0.6661    3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    3.6984   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -0.9098   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -1.3541   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    0.3867   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    1.5395   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    1.2595   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.3783   -2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    0.1976   -3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320   -1.0120    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    1.4968    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -0.9931    3.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484   -0.8557    3.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    0.4085    2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    3.4621   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.7052   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    4.6918    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216    0.1337   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825   -1.4087   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908   -1.4160   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  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 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00400

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1

> <INCHI_KEY>
DDUHZTYCFQRHIY-RBHXEPJQSA-N

> <FORMULA>
C17H17ClO6

> <MOLECULAR_WEIGHT>
352.766

> <EXACT_MASS>
352.071365983

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.3590919065817015e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
34.24576060363828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.172137458333333

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.621148870229387

> <JCHEM_PKA_STRONGEST_BASIC>
-4.322861287850263

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
87.8459

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$