6421776
  -OEChem-10051720473D

 39 41  0     1  0  0  0  0  0999 V2000
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   -3.0299   -0.2991   -0.3374 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -0.3376    0.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    1.9022   -0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -1.7085    0.6913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.1250    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149   -1.2159   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    0.4270    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -0.6998   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705   -0.4583    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -0.7823   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    0.2141    0.2761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7554    1.5674   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153    0.5327    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -0.0068    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.6523   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445   -1.1691    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836    0.1282   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239   -1.0440   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    0.6045    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0730    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887   -2.2207   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -1.3082   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297    0.5044    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    1.4420    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041    0.2356   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -1.4213   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9837   -1.4188    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8613    0.0078    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -1.7591    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -0.9362   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    0.3357    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    1.5047   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    2.0369   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    2.5718   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909    1.5618   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218   -1.7273    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    0.6195   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111   -1.4943   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 13 33  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
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 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05444

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(C1CONC(=N1)C1=CN=CC=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O/c1-2-7-18(8-3-1)10-13-11-19-17-14(16-13)12-5-4-6-15-9-12/h4-6,9,13H,1-3,7-8,10-11H2,(H,16,17)

> <INCHI_KEY>
QWVRTSZDKPRPDF-UHFFFAOYSA-N

> <FORMULA>
C14H20N4O

> <MOLECULAR_WEIGHT>
260.3348

> <EXACT_MASS>
260.163711282

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9808434555456118

> <JCHEM_AVERAGE_POLARIZABILITY>
28.59987243147498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(piperidin-1-yl)methyl]-3-(pyridin-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.0965830383333333

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.804624328876216

> <JCHEM_PKA_STRONGEST_BASIC>
8.683209283621757

> <JCHEM_POLAR_SURFACE_AREA>
49.75

> <JCHEM_REFRACTIVITY>
84.6574

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$