Mrv0541 02231218062D          

 24 26  0  0  0  0            999 V2000
    4.3035   -0.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807   -0.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4443    0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2412    0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2308    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246    1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6215    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2048    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9913    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0017    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05186

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3

> <INCHI_IDENTIFIER>
InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+

> <INCHI_KEY>
JFIBVDBTCDTBRH-REZTVBANSA-N

> <FORMULA>
C22H38N2

> <MOLECULAR_WEIGHT>
330.5505

> <EXACT_MASS>
330.303499226

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.315163499892168

> <JCHEM_AVERAGE_POLARIZABILITY>
42.83573348420026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]amino}ethyl)adamantan-2-amine

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.639481049666665

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.24459953441467

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
105.7888

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05186

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SQ-109

> <SYNONYMS>
N-adamantanyl-N'-geranyl-ethylenediamine

$$$$