60151560
  -OEChem-10051722593D

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    6.3886   -1.1829    1.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1725   -0.5952   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -2.7344   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -0.9096   -1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8115    2.6495    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0318   -0.0016    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    2.1957    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    3.5609    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    5.0777   -1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8021   -0.6153   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -1.9421   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -0.2515    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8239    3.0882    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    1.8401    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13115

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCO[C@@H](CC1=CC=C(OCCN2C(C)=CC=C2C2=CC=C(SC)C=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1

> <INCHI_KEY>
MRWFZSLZNUJVQW-DEOSSOPVSA-N

> <FORMULA>
C25H29NO4S

> <MOLECULAR_WEIGHT>
439.57

> <EXACT_MASS>
439.181729592

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.69426825557113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
5.5270460403333335

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7295263689862836

> <JCHEM_PKA_STRONGEST_BASIC>
-4.124302050780249

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.0886

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulfanyl)phenyl]pyrrol-1-yl}ethoxy)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$