Mrv1718003271813522D          

 36 39  0  0  0  0            999 V2000
   -0.9900   -0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    1.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    1.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316   -1.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    1.0973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    0.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -2.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -1.1577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    0.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2053   -0.0556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9900    1.0243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5753   -0.3070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4749    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -2.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    2.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660    2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044    1.4294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -0.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    1.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124    0.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504   -0.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -2.9367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177   -2.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  6  0  0  0
  3 15  1  0  0  0  0
 12  4  1  1  0  0  0
  4 16  1  0  0  0  0
  5 27  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 27  2  0  0  0  0
  6 33  1  0  0  0  0
  7 28  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 28  2  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  6  0  0  0
 10 12  1  0  0  0  0
 10 30  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04793

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04793

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,4:3,6-Dianhydro-2-O-(3-carbamimidoylphenyl)-5-O-(4-carbamimidoylphenyl)-D-glucitol

$$$$