10274777
  -OEChem-10051721303D

 54 57  0     1  0  0  0  0  0999 V2000
    1.7625    0.8895    2.1944 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -2.9307    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125   -0.0789   -1.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -0.3587    0.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    2.6677    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761    1.2568   -0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -0.6055   -1.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040   -1.0520    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -0.4294    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -0.5187    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008   -1.1211    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -2.2934    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403    0.6080   -0.3705 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813   -2.2091   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -2.8252   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -3.0699   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   -3.0482   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -0.3970    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -1.8095   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    0.7059    2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -1.6915    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    1.5117    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    0.2245   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447    1.6608   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -2.6129    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    0.8261   -2.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011    2.3576   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    2.3705    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    3.7520   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521    3.7650    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    4.4557   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.0302    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -1.2171    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540    1.2221   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -2.6437   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840   -3.7300   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -3.2145   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -3.9225   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -2.2215   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -3.9872   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548   -0.6796    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    1.4122    3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -3.0502    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978   -2.1006    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303   -3.4273    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    1.5772   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051    0.2466   -3.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    1.3077   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112    1.8292   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803    1.8641    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    3.2534    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924    4.2899   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288    4.3135    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945    5.5415   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08915

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CO[C@@H](CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C2=C1SC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1

> <INCHI_KEY>
DAYKLWSKQJBGCS-NRFANRHFSA-N

> <FORMULA>
C24H23NO5S

> <MOLECULAR_WEIGHT>
437.508

> <EXACT_MASS>
437.129693541

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.99799907510247

> <JCHEM_AVERAGE_POLARIZABILITY>
46.3992640820758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.755157585000002

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.302100061283015

> <JCHEM_PKA_STRONGEST_BASIC>
0.9328811330066378

> <JCHEM_POLAR_SURFACE_AREA>
81.79000000000002

> <JCHEM_REFRACTIVITY>
127.7638

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$