Mrv0541 02231215572D          

 28 30  0  0  1  0            999 V2000
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   -1.1153   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    0.2575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -3.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -3.8675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2809   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -3.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -4.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581   -5.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -5.2514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1009   -6.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052   -6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -7.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527   -7.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -6.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -5.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -6.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -7.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -6.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -4.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -4.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  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
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 14 25  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  2  0  0  0  0
  7 27  1  0  0  0  0
 27 28  2  0  0  0  0
  4 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02081

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC=C(C[C@H]2CCCC[C@H](CC3=CC=C(C=C3)C(N)=N)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=BXYGSMRTHHSAHZ-WOJBJXKFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.18334162402141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
376.226311538

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(1R,3R)-3-[(4-carbamimidoylphenyl)methyl]-2-oxocycloheptyl]methyl}benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
4.016417710333334

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
376.4946

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.800169304225108

> <JCHEM_POLAR_SURFACE_AREA>
116.81

> <JCHEM_REFRACTIVITY>
134.73439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis-benzamidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02081

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis-Benzamidine

$$$$