655
  Mrv0541 02231216162D          

 25 28  0  0  0  0            999 V2000
    2.3484   -0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    0.6451    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1349   -1.6724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -0.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    0.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    0.4240    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5921    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    2.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  2   9   1  20  -1
M  END
> <DATABASE_ID>
DB02526

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=CC=C2NC(=NC2=C1)C1=CC=CC(OC2CCCC2)=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23)

> <INCHI_KEY>
WCFWDBPDMBXMTQ-UHFFFAOYSA-N

> <FORMULA>
C19H20N4O2

> <MOLECULAR_WEIGHT>
336.3877

> <EXACT_MASS>
336.158625904

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9949454396267767

> <JCHEM_AVERAGE_POLARIZABILITY>
37.45938988671898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-6-(cyclopentyloxy)benzen-1-olate

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
2.7164978333045413

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.636367920978005

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.142902671528788

> <JCHEM_PKA_STRONGEST_BASIC>
10.598075285264855

> <JCHEM_POLAR_SURFACE_AREA>
112.58000000000001

> <JCHEM_REFRACTIVITY>
127.9502

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02526

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00270

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_10655

$$$$