TL2
  Mrv0541 02231217552D          

 32 35  0  0  0  0            999 V2000
   -4.3496   -3.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -1.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -1.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -0.8548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0967   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    0.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.5998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1728    0.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9574    0.4801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -0.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    3.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    3.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -1.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -0.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -1.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    0.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    0.8930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  6  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  1  0  0  0
 14 15  1  0  0  0  0
 14 31  1  1  0  0  0
 15 16  1  6  0  0  0
 15 19  1  0  0  0  0
 15 32  1  1  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04791

> <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+/m0/s1

> <INCHI_KEY>
DKBAWRNTUZFJKV-BSDSXHPESA-N

> <FORMULA>
C20H22N4O4

> <MOLECULAR_WEIGHT>
382.4131

> <EXACT_MASS>
382.164105212

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999009309750948

> <JCHEM_AVERAGE_POLARIZABILITY>
39.96643154076322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(3S,3aR,6R,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_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.892720892248343

> <JCHEM_POLAR_SURFACE_AREA>
136.66

> <JCHEM_REFRACTIVITY>
123.24820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04791

> <DRUG_GROUPS>
experimental

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

$$$$