38521
  -OEChem-10051719103D

 34 35  0     1  0  0  0  0  0999 V2000
    0.3477    0.0106    0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    2.0048    0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -0.3416    0.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -1.7651    0.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932    0.0873   -0.8744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    0.5806    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -0.0022    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    0.2802   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -1.4925    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759   -1.2099   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -1.7761   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    1.0611    0.4505 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1943    2.3043   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    0.8866   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974   -0.6280   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    0.1457    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    0.5425    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    0.8470   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    0.6247   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795   -2.0556    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -1.8485    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -1.3677   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -1.7567   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -1.3361   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -2.8572   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    1.0244    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    2.4725   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077    3.2060    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281    0.8149   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.7544    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -2.3962    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -2.0057    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243   -0.2352   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.9529   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00226

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(N)=NCC1COC2(CCCCC2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)

> <INCHI_KEY>
HPBNRIOWIXYZFK-UHFFFAOYSA-N

> <FORMULA>
C10H19N3O2

> <MOLECULAR_WEIGHT>
213.2768

> <EXACT_MASS>
213.147726867

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999972175074338

> <JCHEM_AVERAGE_POLARIZABILITY>
23.23462490365467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N''-({1,4-dioxaspiro[4.5]decan-2-yl}methyl)guanidine

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.6234137306666664

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.852489384944136

> <JCHEM_PKA_STRONGEST_BASIC>
12.555155657498025

> <JCHEM_POLAR_SURFACE_AREA>
82.86

> <JCHEM_REFRACTIVITY>
56.5388

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$