5597
  -OEChem-10301916363D

 43 44  0     1  0  0  0  0  0999 V2000
   -1.3214    1.6447    1.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.1716    0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.4536   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052   -0.4115   -0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    1.0676   -0.7643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -0.1809    0.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -0.0174    0.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0555   -1.3737    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697   -1.1877    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    0.9101   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232   -0.2199   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    0.6776    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.3893    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -0.9067    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    1.4267    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    1.1560    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -1.1777   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873   -0.1463    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    2.8732   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.2782    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444   -0.9630   -1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    0.4475    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -1.9900    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696   -1.9236   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0631   -2.1568    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -0.8063    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    1.8987   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.5335   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508   -0.6573   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1021   -0.0544   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6577    1.6829   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -0.8861   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -1.7370    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    2.4447    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.3560   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    2.1949   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915    3.6454   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -3.4121    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356   -2.8446    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -4.2568    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   -0.5679   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239   -0.6871   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278   -2.0508   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13419

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=O)NC1CCCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)

> <INCHI_KEY>
YSIITVVESCNIPR-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O4

> <MOLECULAR_WEIGHT>
294.351

> <EXACT_MASS>
294.157957196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.094603617296336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trimethoxy-N-(piperidin-3-yl)benzamide

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.6757095006666674

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.452074997224937

> <JCHEM_PKA_STRONGEST_BASIC>
9.524148555699911

> <JCHEM_POLAR_SURFACE_AREA>
68.82000000000001

> <JCHEM_REFRACTIVITY>
79.35830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elamipretide

> <JCHEM_VEBER_RULE>
0

$$$$