11840979
  -OEChem-10051721213D

 47 48  0     0  0  0  0  0  0999 V2000
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    1.2309    0.4416   -0.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -2.3851    0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    2.3494    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233    1.9697   -0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -1.8251   -0.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826   -2.3302   -1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    0.7889    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348   -2.7911    0.0947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -0.0191    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    0.1826    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -1.3065    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    1.0863    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    0.2079   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -1.4923    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    0.9005   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225   -0.3888   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192   -0.6613   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -0.2921   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -2.8489    1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102    3.1462   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -1.1374   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    0.9249    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8133    1.6918   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733   -0.7659   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283    1.2964    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    0.4511    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -0.5822    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    1.1145    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    1.0330   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.7105   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -0.5946   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8308   -2.9172   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -3.5979    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -2.0241    2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -3.4221    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -3.5085    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    3.7843   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    2.5380   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803    3.7939   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    1.5890    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2300    1.2000    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0119    1.1336   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3246    2.6552   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748   -1.4306   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -2.4393   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395    0.0789    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
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 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08465

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$