64949
  -OEChem-10061700193D

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    3.7799    3.4911    0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    2.6110    1.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    2.4994   -1.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -4.1903   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1824   -3.3383   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -1.3064   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.3170    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -0.2407   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -0.2331    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611   -1.1500    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -1.1994   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016    1.1641   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    1.1115    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638    0.9988   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    0.9854    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9163    2.4564    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    2.3817   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13296

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC=C(OCCCOC2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)

> <INCHI_KEY>
WTFXJFJYEJZMFO-UHFFFAOYSA-N

> <FORMULA>
C17H20N4O2

> <MOLECULAR_WEIGHT>
312.3663

> <EXACT_MASS>
312.158625904

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999627046814248

> <JCHEM_AVERAGE_POLARIZABILITY>
34.6212730403277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidamide

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
1.3605208449999995

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.12730416268444

> <JCHEM_POLAR_SURFACE_AREA>
118.20000000000002

> <JCHEM_REFRACTIVITY>
111.28380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$