RDA
  Mrv0541 02241214072D          

 28 29  0  0  0  0            999 V2000
   -3.4299   -1.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299   -0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    0.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    2.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    1.8898    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -0.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    0.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569   -0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08464

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(CCC(=O)NC2=C(O)C=C(OC)C(O)=C2)C(Cl)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)

> <INCHI_KEY>
GUVWEHNRWHNDRF-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNO8

> <MOLECULAR_WEIGHT>
411.79

> <EXACT_MASS>
411.072094264

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.48723676449466413

> <JCHEM_AVERAGE_POLARIZABILITY>
39.27626907759735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-chloro-2-{2-[(2,5-dihydroxy-4-methoxyphenyl)carbamoyl]ethyl}-4,6-dihydroxybenzoate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.3754537559999993

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.092936433043548

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.038264115361366

> <JCHEM_PKA_STRONGEST_BASIC>
-4.096916278863306

> <JCHEM_POLAR_SURFACE_AREA>
145.55

> <JCHEM_REFRACTIVITY>
101.4608

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08464

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE

$$$$