A8N
  Mrv0541 02231217482D          

 24 26  0  0  0  0            999 V2000
   -4.6331   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    0.6297    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7753   -0.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -0.1953    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  2  10   1  24   1
M  END
> <DATABASE_ID>
DB04617

> <DATABASE_NAME>
drugbank

> <SMILES>
[NH3+]CCCCCCCCNC1=C2CCCCC2=[NH+]C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)/p+2

> <INCHI_KEY>
LFBAUYQQFKFFCF-UHFFFAOYSA-P

> <FORMULA>
C21H33N3

> <MOLECULAR_WEIGHT>
327.5068

> <EXACT_MASS>
327.267448071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9861853796472162

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70329601782068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[(8-azaniumyloctyl)amino]-1,2,3,4-tetrahydroacridin-10-ium

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
4.488462027666667

> <ALOGPS_LOGS>
-8.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.226224138966844

> <JCHEM_POLAR_SURFACE_AREA>
53.81

> <JCHEM_REFRACTIVITY>
116.14579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04617

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM

$$$$