FR0
  Mrv0541 02231216202D          

 25 28  0  0  0  0            999 V2000
    2.2291    0.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    1.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    1.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    0.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    0.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -0.3075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -1.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -0.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949   -2.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -3.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -1.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  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 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02616

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)=NC1=NC(=CS1)C1=CC=C(CNC2=NC3=C(N2)C=CC=C3)S1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)

> <INCHI_KEY>
CKJGKHXCUDWFDC-UHFFFAOYSA-N

> <FORMULA>
C16H15N7S2

> <MOLECULAR_WEIGHT>
369.467

> <EXACT_MASS>
369.083034895

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3158081042564906

> <JCHEM_AVERAGE_POLARIZABILITY>
39.87227422725083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N''-[4-(5-{[(1H-1,3-benzodiazol-2-yl)amino]methyl}thiophen-2-yl)-1,3-thiazol-2-yl]guanidine

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.0323900716666663

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.952283952951824

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.396850909891919

> <JCHEM_PKA_STRONGEST_BASIC>
7.927218611209711

> <JCHEM_POLAR_SURFACE_AREA>
118.0

> <JCHEM_REFRACTIVITY>
101.44250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02616

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01481

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FR117016

$$$$