Mrv0541 05031419352D          

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    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8642    3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3692    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1206   -0.3766    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    2.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    0.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02331

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02331

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00040

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid

$$$$