50922681
  -OEChem-12152013163D

 57 59  0     0  0  0  0  0  0999 V2000
   -2.6831    1.3237   -2.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    0.3899   -1.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    1.3258   -1.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -0.9275    0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    0.4234    1.7017 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    0.1572   -2.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    0.3827    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    1.2313   -2.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    1.4526    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -0.6167   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529    1.3635   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -0.1617   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    1.4671   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418   -3.4504   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -3.3559   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795   -2.1316    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987    0.3579    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    0.5380   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438   -0.4401    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    2.7245    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -4.6652   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -3.5053    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    0.9594    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714   -0.0187    2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    2.8327    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    0.6810    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    1.6624    2.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    0.1902   -3.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -0.8347   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.6010    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.6092    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    1.0164   -3.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    2.2159   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    2.4545    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    1.3871    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454   -0.8127   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -1.5881   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -2.5578   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -4.2582    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -3.3540   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328   -2.1589    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -2.1786    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -0.9757   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508    0.7635   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -0.9995    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    3.6261   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -5.5992   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -4.6295   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -4.6928   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -3.6593    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -4.3249    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -2.5695    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671    1.5046   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -0.2389    3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0602    1.0083    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    1.6924    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
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  3  9  1  0  0  0  0
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  7 30  1  0  0  0  0
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  8 33  1  0  0  0  0
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  9 35  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16230

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)CCNC1=NC=CC=C1C(=O)N1CCN(CC2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)

> <INCHI_KEY>
DYTOQURYRYYNOR-UHFFFAOYSA-N

> <FORMULA>
C22H30N4O

> <MOLECULAR_WEIGHT>
366.509

> <EXACT_MASS>
366.241961602

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.36981242291394617

> <JCHEM_AVERAGE_POLARIZABILITY>
41.827765824398405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-benzylpiperazine-1-carbonyl)-N-(3-methylbutyl)pyridin-2-amine

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.9533122793333337

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.90319933095566

> <JCHEM_PKA_STRONGEST_BASIC>
6.762449800269327

> <JCHEM_POLAR_SURFACE_AREA>
48.470000000000006

> <JCHEM_REFRACTIVITY>
112.3651

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$