9925625
  -OEChem-09142214493D

 42 42  0     0  0  0  0  0  0999 V2000
    0.0456   -0.0310   -0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -0.0500    1.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419    0.0792    0.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983   -0.1242   -1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    2.5173   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -2.5035   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475    1.2353   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -1.1798   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    0.0088   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524    1.2750    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -1.1399    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    3.3530    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    3.3679   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -3.3205   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -3.3393    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400    0.0873    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -0.0555    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -0.0975   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -0.0475    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720   -0.0354   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    2.3182   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -2.3661   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    2.2184    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -2.0510    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199    2.7692    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    4.2390    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    3.6968    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    3.7122   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    4.2540   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    2.7940   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -2.7472   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -4.2418   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231   -3.6042   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -3.6239    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -4.2608    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -2.7803    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561    0.1183    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401   -1.0186   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.7579   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    0.8578    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -0.9194    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391    0.0848    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 16  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16947

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=CC=CC(C(C)C)=C1OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O4/c1-10(2)12-6-5-7-13(11(3)4)16(12)20-15(19)9-8-14(17)18/h5-7,10-11H,8-9H2,1-4H3,(H,17,18)

> <INCHI_KEY>
ORMHJJCIJXWHFH-UHFFFAOYSA-N

> <FORMULA>
C16H22O4

> <MOLECULAR_WEIGHT>
278.348

> <EXACT_MASS>
278.151809188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9969542345488714

> <JCHEM_AVERAGE_POLARIZABILITY>
30.125458355206263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2,6-bis(propan-2-yl)phenoxy]-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.895387838666668

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4850212336941

> <JCHEM_PKA_STRONGEST_BASIC>
-7.187749167418983

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
76.4653

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$