Mrv0541 05041401032D          

 27 31  0  0  0  0            999 V2000
    5.1821    3.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    3.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    3.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    3.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    2.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    2.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231    3.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724    2.3032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185    2.3032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    3.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    1.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    1.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    2.4570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8125    2.4570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5270    0.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    2.8695    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 15  1  0  0  0  0
 22  9  1  0  0  0  0
 22 16  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 24 11  1  0  0  0  0
 24 16  2  0  0  0  0
 25 12  1  0  0  0  0
 25 17  2  0  0  0  0
 26 13  2  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  CHG  2  24   1  25   1
M  END
> <DATABASE_ID>
DB03443

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)C1=CC2=C(C=C1)[N+]1=C(N2)C(=O)C2=[N+]([Zn]1)C1=C(N2)C=C(C=C1)C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N8O.Zn/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17;/h1-6,14-15H,18-21H2,(H,22,24)(H,23,25);/q;+2

> <INCHI_KEY>
ZZTKUHCUDLEGEN-UHFFFAOYSA-N

> <FORMULA>
C17H18N8OZn

> <MOLECULAR_WEIGHT>
415.787

> <EXACT_MASS>
414.089503816

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.622523755721828

> <JCHEM_AVERAGE_POLARIZABILITY>
41.347809532956354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,17-bis(diaminomethyl)-12-oxo-1lambda5,3lambda5,10,14-tetraaza-2-zincapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,20}]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene-1,3-bis(ylium)

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-11.816869773604479

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
5.141688643555559

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9149368234174777

> <JCHEM_PKA_STRONGEST_BASIC>
7.932176535261419

> <JCHEM_POLAR_SURFACE_AREA>
160.48999999999998

> <JCHEM_REFRACTIVITY>
97.84549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03443

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00740

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
bis(5-amidino-benzimidazolyl)methanone zinc

$$$$