3052
  -OEChem-10051719213D

 35 35  0     0  0  0  0  0  0999 V2000
   -0.8974   -0.2528   -1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -0.5880   -0.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    0.0140    0.3943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    0.1013    0.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -0.0525    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -1.2993   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    0.7776    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -0.4323   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -0.2454   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.8146    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    1.0438   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -0.6189    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    2.4717   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -1.7336    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -0.9023    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    0.5914    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -1.6139   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -2.2094   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    1.6964    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    1.0747    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -1.0262   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    0.4286   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    0.2298   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    1.1102    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    1.7217   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.8085   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.9537   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    0.0931    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -1.0879    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    2.7441   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    2.6076    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    3.1660   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -2.4424    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352   -1.3537    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -2.2838    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00711

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)C(=O)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3

> <INCHI_KEY>
RCKMWOKWVGPNJF-UHFFFAOYSA-N

> <FORMULA>
C10H21N3O

> <MOLECULAR_WEIGHT>
199.2932

> <EXACT_MASS>
199.168462309

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4414839358367476

> <JCHEM_AVERAGE_POLARIZABILITY>
22.886127253267176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl-4-methylpiperazine-1-carboxamide

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.0916058893333325

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.8978792357896985

> <JCHEM_POLAR_SURFACE_AREA>
26.790000000000006

> <JCHEM_REFRACTIVITY>
58.276700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$