9909438
  -OEChem-10051722563D

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    5.3661    1.1610   -1.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6279   -1.8796    0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4564   -0.0946   -1.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688    0.9441    0.2106 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279    1.6452    0.9005 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    2.6197   -1.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    3.2131    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    3.6592    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    1.9385    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    2.6334    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    1.5499    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148   -0.1977    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326   -0.6910    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.7066   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    2.0413    1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101    1.5291   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -1.4688    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    0.8334   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.3463   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    1.6808    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -1.8735   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292   -0.4716    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -2.2095   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -1.8920    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522   -0.8351   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -3.8225    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -3.3907   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -3.0732    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -5.0848   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    3.0482   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    4.0274    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768    3.8430    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    4.5974   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    2.0783    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    1.0982    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    1.4393    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243   -0.2708    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372   -0.0352    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    0.3275   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    2.7072    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -0.2950   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129    2.0880    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -1.9155   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -2.8194   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -1.8595    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0755   -1.2735    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233   -0.4699    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0208    0.4705    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1496   -1.3151    2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -3.9645   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5383   -1.9523   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12988

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(CN2N=C(CCCC3=CC=C(OC(C)(C)C(O)=O)C=C3)NC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29)

> <INCHI_KEY>
PNHFDVSKDSLUFH-UHFFFAOYSA-N

> <FORMULA>
C23H27N3O4

> <MOLECULAR_WEIGHT>
409.486

> <EXACT_MASS>
409.200156361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.51507213902318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-2-[4-(3-{1-[(4-methylphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}propyl)phenoxy]propanoic acid

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.9470314763333345

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.518484566873151

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.866926252794361

> <JCHEM_PKA_STRONGEST_BASIC>
-4.034577209099095

> <JCHEM_POLAR_SURFACE_AREA>
91.23

> <JCHEM_REFRACTIVITY>
113.395

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-[4-(3-{1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl}propyl)phenoxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$