24800833
  -OEChem-10051720573D

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    4.5179   -1.0868   -1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8574   -1.4121   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3947   -2.4955   -2.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7454    1.8505    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07147

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C[C@]1(CC1=CC=C(OCC2=CC(C)=NC3=C2C=CC=C3)C=C1)C(=O)OC)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/m1/s1

> <INCHI_KEY>
HJWMYFBKJRVWJY-YKSBVNFPSA-N

> <FORMULA>
C24H24N2O5

> <MOLECULAR_WEIGHT>
420.4578

> <EXACT_MASS>
420.168521888

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003296668861921216

> <JCHEM_AVERAGE_POLARIZABILITY>
44.95254844771483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2S)-2-(hydroxycarbamoyl)-1-({4-[(2-methylquinolin-4-yl)methoxy]phenyl}methyl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.105178352333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.16814423334848

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.861028805784917

> <JCHEM_PKA_STRONGEST_BASIC>
5.016879937590146

> <JCHEM_POLAR_SURFACE_AREA>
97.75

> <JCHEM_REFRACTIVITY>
113.42430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$