Mrv0541 02231216372D          

 50 57  0  0  0  0            999 V2000
    3.5695    6.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    6.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    5.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    5.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    6.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    6.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    6.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    7.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    8.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    9.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    9.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    9.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    9.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    8.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    7.7141    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1430    8.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    9.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    9.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   10.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   11.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   11.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   10.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    9.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    9.2663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    9.6788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   10.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   11.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   10.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   11.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190   11.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710   11.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   12.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681   13.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5751   13.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8300   12.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2780   11.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329   11.0259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809   10.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739   10.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    9.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768    9.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6838    9.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358    9.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    6.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    6.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    5.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    5.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    6.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    6.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    6.9997    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  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 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>
DB03005

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC2=C(C=C1)C1=CC=C(N)C=C1C(C1=CC=CC=C1)=[N+]2CCCCCCC1=CN=NN1CCNC1=C2CCCCC2=NC2=C1C=CC=C2

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

> <INCHI_KEY>
ISUOMOOYAOQQPZ-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>
1.9876026044625141

> <JCHEM_AVERAGE_POLARIZABILITY>
77.08024116949636

> <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-5-yl)hexyl]phenanthridin-5-ium

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.0907449291949227

> <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>
8.887154795568494

> <JCHEM_POLAR_SURFACE_AREA>
111.55

> <JCHEM_REFRACTIVITY>
217.57489999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03005

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03147

> <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-5-Yl]Hexyl]-Phenanthridinium

$$$$