TL1
  Mrv0541 02231217552D          

 32 35  0  0  0  0            999 V2000
   -3.0688   -3.8349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -3.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -4.2765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -2.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -2.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380   -1.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169   -0.9665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3680   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    0.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    0.1134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6862    0.3684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9411    1.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    2.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920    3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    4.5615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    2.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -0.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -0.7116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1999   -2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -1.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    0.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    0.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -1.2955    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
  8  9  1  0  0  0  0
  8 28  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 29  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 30  1  1  0  0  0
 14 15  1  1  0  0  0
 14 25  1  0  0  0  0
 14 31  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04790

> <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(=CC=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O4/c21-19(22)11-3-1-5-13(7-11)27-15-9-25-18-16(10-26-17(15)18)28-14-6-2-4-12(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>
IBIUTOFGXGGVKQ-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>
1.9998234239768269

> <JCHEM_AVERAGE_POLARIZABILITY>
39.73633559337071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
1.1026284826666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.45198602434345

> <JCHEM_POLAR_SURFACE_AREA>
136.66000000000003

> <JCHEM_REFRACTIVITY>
123.24820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04790

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-bis-O-{3-[amino(imino)methyl]phenyl}-1,4:3,6-dianhydro-D-glucitol

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

$$$$