24988201
  -OEChem-10051722383D

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    0.4112    0.9237   -0.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3084   -0.8648    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    2.1769   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261   -0.2069    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105    2.2936   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888   -1.9721   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    3.3181   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    3.3734   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    2.1077   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7138   -3.2390   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567    1.3132   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    0.5528   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4898   -0.9173    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -0.8246   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254   -0.8254   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    1.1683    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -1.5343   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043   -2.0318    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    0.0968   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2598    0.4997    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8268   -1.1644    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358   -1.0674   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4951   -1.8517    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1950   -2.1880   -2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803    4.1822   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0997   -0.4209    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -1.3502   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    2.2385    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8202   -2.5915    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11987

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)OC1=C(Cl)C=C(C=N1)C1=NC(=NO1)C1=C2C=CN(CCCC(O)=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)

> <INCHI_KEY>
NFIGDBFIDKDNIG-UHFFFAOYSA-N

> <FORMULA>
C22H21ClN4O4

> <MOLECULAR_WEIGHT>
440.88

> <EXACT_MASS>
440.1251329

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
46.39376769780689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{5-[5-chloro-6-(propan-2-yloxy)pyridin-3-yl]-1,2,4-oxadiazol-3-yl}-1H-indol-1-yl)butanoic acid

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
5.067871891333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.616091131127135

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3509228939875285

> <JCHEM_POLAR_SURFACE_AREA>
103.27

> <JCHEM_REFRACTIVITY>
137.30100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[5-(5-chloro-6-isopropoxypyridin-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$