3895
  -OEChem-02282213423D

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    0.3334   -0.9062    0.0972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -2.0188    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -1.1745   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6992   -1.0353   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    1.2433   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    0.9088    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537   -1.7754    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    0.1895   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -3.3105   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527   -2.1496    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    2.5547   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7169    3.0432    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090   -2.1170    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738    0.3013   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -3.6520   -1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747   -2.0377    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174   -3.0554   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352   -0.8123    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16760

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC(=CC=C1O)N(CC1=CC=CC=C1O)CC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27)

> <INCHI_KEY>
RTYOLBQXFXYMKY-UHFFFAOYSA-N

> <FORMULA>
C21H19NO5

> <MOLECULAR_WEIGHT>
365.385

> <EXACT_MASS>
365.126322716

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0172824362759698

> <JCHEM_AVERAGE_POLARIZABILITY>
37.32067672496181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{bis[(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.734436040547941

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.92705984333047

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.489275275598196

> <JCHEM_PKA_STRONGEST_BASIC>
1.9387702475812925

> <JCHEM_POLAR_SURFACE_AREA>
101.23

> <JCHEM_REFRACTIVITY>
102.9107

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tpmpa

> <JCHEM_VEBER_RULE>
0

$$$$