Mrv0541 02231216032D          

 50 57  0  0  0  0            999 V2000
    4.9681    8.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    7.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    7.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    9.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   10.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   10.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   11.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306   11.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   10.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306   10.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    9.5193    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2556   10.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   10.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   10.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   10.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   11.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   11.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   12.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774   12.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   13.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026   13.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701   13.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   13.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2912   12.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0448   13.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311   14.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8848   14.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5522   13.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4660   13.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123   12.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6260   12.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724   11.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2049   12.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   11.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   10.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325   10.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861   10.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   13.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   13.1309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    7.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    7.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    8.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    8.8048    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
  3  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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  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
  9 14  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  2  0  0  0  0
 22 43  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  2  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 44 50  1  0  0  0  0
M  CHG  1  15   1
M  END
> <DATABASE_ID>
DB02226

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC2=C(C=C1)C1=CC=C(N)C=C1C(C1=CC=CC=C1)=[N+]2CCCCCCC1=CN(CCNC2=C3CCCCC3=NC3=C2C=CC=C3)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1

> <INCHI_KEY>
NAARZDJZGYBXKL-UHFFFAOYSA-O

> <FORMULA>
C42H45N8

> <MOLECULAR_WEIGHT>
661.8603

> <EXACT_MASS>
661.37671848

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9876023857973588

> <JCHEM_AVERAGE_POLARIZABILITY>
77.75148107666334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8-diamino-6-phenyl-5-[6-(1-{2-[(1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}-1H-1,2,3-triazol-4-yl)hexyl]phenanthridin-5-ium

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
3.200567227194922

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.887155739788609

> <JCHEM_POLAR_SURFACE_AREA>
111.55

> <JCHEM_REFRACTIVITY>
217.11959999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02226

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03146

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium

$$$$