3G3
  Mrv0541 02241213102D          

 18 20  0  0  0  0            999 V2000
    0.4029    1.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    0.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -1.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745   -1.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -0.9669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -0.1419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    0.1130    0.0000 N   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  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07055

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1N(CCC2=NN=NN2)C(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)

> <INCHI_KEY>
DEOJDUHRJBKATO-UHFFFAOYSA-N

> <FORMULA>
C11H9N5O2

> <MOLECULAR_WEIGHT>
243.2215

> <EXACT_MASS>
243.075624557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9973936143551356

> <JCHEM_AVERAGE_POLARIZABILITY>
23.297689181728874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.20754123333333313

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.417171161282093

> <JCHEM_PKA_STRONGEST_BASIC>
-1.169703678191419

> <JCHEM_POLAR_SURFACE_AREA>
91.84

> <JCHEM_REFRACTIVITY>
65.11110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07055

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione

$$$$