447369
  -OEChem-10051719533D

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    1.3820   -2.4803   -1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4458   -0.8548    0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1206   -1.8791    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180   -1.2301    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1116   -1.4998   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8146   -0.3409   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6543   -0.0064   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2724   -3.2873   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1132    2.2815    1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2517   -2.5023   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2075    3.5053   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.1632    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    3.7751   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3398    0.2459   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1576   -0.0749    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6097   -2.8505    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.1328    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02331

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(N(CC1=CC=C(S1)C1=CC2=CC=CC=C2O1)C(=O)C1=C(Cl)C=C(Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m0/s1

> <INCHI_KEY>
YBULOUKTPCHXAL-DEOSSOPVSA-N

> <FORMULA>
C29H21Cl2NO4S

> <MOLECULAR_WEIGHT>
550.452

> <EXACT_MASS>
549.056834269

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974042483906497

> <JCHEM_AVERAGE_POLARIZABILITY>
56.033465541494806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-1-(2,4-dichlorophenyl)formamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
7.542811976000001

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.41539204654917

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0232988439527833

> <JCHEM_POLAR_SURFACE_AREA>
70.75

> <JCHEM_REFRACTIVITY>
144.87830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$