NP5
  Mrv0541 02241213592D          

 22 23  0  0  0  0            999 V2000
   -1.1006    1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    0.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -1.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437   -1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782    1.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -1.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -1.6115    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -1.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 18  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08293

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08293

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE

$$$$