Mrv0541 05041400392D          

 30 32  0  0  1  0            999 V2000
   -3.2997    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886   -0.6933    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
   -1.8297    2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -2.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    3.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    3.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -2.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   -1.3670    0.0000 C   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
   -2.1297   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    1.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -1.7882    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
    0.2833   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    0.5675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3729   -0.8163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7681   -0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    4.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    4.6925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    4.6925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -1.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -3.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -0.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989    1.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -1.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  3  1  0  0  0  0
 19 13  1  1  0  0  0
 20  4  1  0  0  0  0
 20 14  1  6  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  1  0  0  0  0
 27 23  2  0  0  0  0
 28 21  2  0  0  0  0
 19 29  1  6  0  0  0
 20 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02081

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC2=CC=C(C=C2)C(N)=N)CCCC[C@@]([H])(CC2=CC=C(C=C2)C(N)=N)C1=O

> <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-/m0/s1

> <INCHI_KEY>
BXYGSMRTHHSAHZ-PMACEKPBSA-N

> <FORMULA>
C23H28N4O

> <MOLECULAR_WEIGHT>
376.4946

> <EXACT_MASS>
376.226311538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999207905263612

> <JCHEM_AVERAGE_POLARIZABILITY>
42.10265281759361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
4.016417710333334

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.800169304225061

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02081

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00632

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis-Benzamidine

$$$$