TL4
  Mrv0541 02231217552D          

 32 35  0  0  0  0            999 V2000
   -0.5566   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -0.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4427    0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    1.0698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3885    1.3247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1336    2.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353    3.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    1.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    0.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -0.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    0.2448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8537   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -3.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -3.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   -4.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    1.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -0.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 29  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  1  0  0  0
 10 11  1  1  0  0  0
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 10 31  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 32  1  1  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04793

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO[C@]2([H])[C@]([H])(CO[C@]12[H])OC1=CC=CC(=C1)C(N)=N)OC1=CC=C(C=C1)C(N)=N

> <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>
InChIKey=DKBAWRNTUZFJKV-XMTFNYHQSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17490966264952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
382.164105212

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N4O4

> <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_MASS>
382.4131

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.892720892248624

> <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

> <DRUGBANK_ID>
DB04793

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL

$$$$