TL3
  Mrv0541 02231217552D          

 32 35  0  0  0  0            999 V2000
   -4.5027   -2.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478   -2.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998   -1.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199   -1.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -0.6909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2499   -0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650    0.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.3891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8043    0.6440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0592    1.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    1.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    2.8993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    1.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -0.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -0.4359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0818   -2.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -0.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    1.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -1.0199    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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 29  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 30  1  1  0  0  0
 13 14  1  1  0  0  0
 13 24  1  0  0  0  0
 13 31  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 32  1  1  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04792

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
CDEVHSIVANGYRI-XMTFNYHQSA-N

> <FORMULA>
C20H22N4O4

> <MOLECULAR_WEIGHT>
382.4131

> <EXACT_MASS>
382.164105212

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999609117588248

> <JCHEM_AVERAGE_POLARIZABILITY>
40.27761246425173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
1.1026284826666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.106911692595933

> <JCHEM_POLAR_SURFACE_AREA>
136.66000000000003

> <JCHEM_REFRACTIVITY>
123.24820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04792

> <DRUG_GROUPS>
experimental

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

$$$$