38521
  Mrv0541 02231214322D          

 15 16  0  0  1  0            999 V2000
    3.7850   -0.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   -1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -0.1648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120   -0.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720    1.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    0.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582    0.3201    0.0000 C   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
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00226

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB00226

> <SECONDARY_ACCESSION_NUMBERS>
APRD01006

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Guanadrel

> <SYNONYMS>
Guanadrel; Guanadrelum

> <INTERNATIONAL_BRANDS>
Anarel; Hylorel

> <SALTS>
Guanadrel sulfate

$$$$