50294
  -OEChem-10051719213D

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    2.8561   -3.3896   -0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6011    2.1653    0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    0.4443    0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    0.5063    0.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -0.1337    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    0.5679    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -1.5435   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    2.0562    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -0.1040    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -1.4924   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -2.2217   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    1.9479    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565   -0.2610   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    2.7876   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -2.3410   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907   -1.5973   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532   -2.1723   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    2.2155    1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    4.2955   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    0.0247    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443   -1.2998   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828    0.3605   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    0.8664    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00716

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
RQTOOFIXOKYGAN-UHFFFAOYSA-N

> <FORMULA>
C19H17NO7

> <MOLECULAR_WEIGHT>
371.3408

> <EXACT_MASS>
371.100501903

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.997983617618675

> <JCHEM_AVERAGE_POLARIZABILITY>
37.1536172540212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-ethyl-4,6-dioxo-10-propyl-4H,6H,9H-chromeno[7,6-b]pyridine-2,8-dicarboxylic acid

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.496716765666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.306631202957208

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.198010506363665

> <JCHEM_PKA_STRONGEST_BASIC>
-4.163660288201222

> <JCHEM_POLAR_SURFACE_AREA>
121.21000000000002

> <JCHEM_REFRACTIVITY>
98.08599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$