39042
  -OEChem-10051719343D

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    1.5932    3.0181   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4821    1.3977    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201    1.9644   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2803    1.4142   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -0.0122   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -0.3137    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -0.9898   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169   -1.6527    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096   -2.3289   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567   -2.6604    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01393

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
IIBYAHWJQTYFKB-UHFFFAOYSA-N

> <FORMULA>
C19H20ClNO4

> <MOLECULAR_WEIGHT>
361.819

> <EXACT_MASS>
361.10808584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993262072484088

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5302964971406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{2-[(4-chlorophenyl)formamido]ethyl}phenoxy)-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.986583345666667

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.745638150722504

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.82883068613538

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8434560009342841

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
95.96050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$