RDE
  Mrv0541 02241214072D          

 27 28  0  0  0  0            999 V2000
   -0.6436   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -1.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -0.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    2.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    1.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    0.1877    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -1.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -1.4623    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  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  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  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  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 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08465

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(N)=C(OC)C(CCOC(=O)C2=C(O)C=C(O)C(Cl)=C2)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClNO7/c1-24-15-7-12(20)16(25-2)9(17(15)26-3)4-5-27-18(23)10-6-11(19)14(22)8-13(10)21/h6-8,21-22H,4-5,20H2,1-3H3

> <INCHI_KEY>
DFYGLJKFZQGYPA-UHFFFAOYSA-N

> <FORMULA>
C18H20ClNO7

> <MOLECULAR_WEIGHT>
397.807

> <EXACT_MASS>
397.092829706

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.45335716588526104

> <JCHEM_AVERAGE_POLARIZABILITY>
39.20703683697583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
3.334831384333333

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.902322596730242

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.080343884050699

> <JCHEM_PKA_STRONGEST_BASIC>
4.347404432718527

> <JCHEM_POLAR_SURFACE_AREA>
120.47000000000003

> <JCHEM_REFRACTIVITY>
100.30749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08465

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DIHYDROXYBENZOATE

$$$$