5326927
  -OEChem-03271813523D

 50 53  0     1  0  0  0  0  0999 V2000
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   -2.5114    1.1614   -0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5207   -3.0799   -0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3953   -0.5951    1.3706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1470   -1.8010   -0.6156 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -0.1235   -0.2973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1028    0.9267   -0.8120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9206    0.6882    0.4060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4404    0.2476   -0.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1301    1.8611    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -0.5312    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    0.8936   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693    0.6427   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013   -0.4298   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894    1.0210    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979   -0.2490   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    1.9350   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438   -0.7155    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7652    0.4961    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738   -0.7736   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324    1.6492    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074   -0.4011    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8593    0.3241    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891   -2.0971    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6377   -0.9481    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -0.7754   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    1.2603   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    0.1496    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -0.4472   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    1.6358    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    2.7863    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04793

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N=C(N([H])[H])C1=CC=C(O[C@@H]2CO[C@]3([H])[C@H](CO[C@]23[H])OC2=CC=CC(=C2)C(=N[H])N([H])[H])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O4/c21-19(22)11-4-6-13(7-5-11)27-15-9-25-18-16(10-26-17(15)18)28-14-3-1-2-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1

> <INCHI_KEY>
DKBAWRNTUZFJKV-XMTFNYHQSA-N

> <FORMULA>
C20H22N4O4

> <MOLECULAR_WEIGHT>
382.4131

> <EXACT_MASS>
382.164105212

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17490966542833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzene-1-carboximidamide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
1.1026284826666666

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.892720892248343

> <JCHEM_POLAR_SURFACE_AREA>
136.66000000000003

> <JCHEM_REFRACTIVITY>
123.24820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

$$$$