I17
  Mrv0541 02231217352D          

 32 36  0  0  0  0            999 V2000
   -1.8720    1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    1.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179    1.1692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -0.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020    0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -1.3058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -4.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    1.1692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    0.7567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4544   -0.0683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4544    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -0.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    3.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    1.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    0.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  5  1  0  0  0  0
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  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 17 18  2  0  0  0  0
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 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 21 32  1  1  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04288

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C3CCCC3)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-

> <INCHI_KEY>
JTVILUUAQWQWBK-IYARVYRRSA-N

> <FORMULA>
C23H31N7

> <MOLECULAR_WEIGHT>
405.5391

> <EXACT_MASS>
405.264094027

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1316104454528113

> <JCHEM_AVERAGE_POLARIZABILITY>
47.53944829524528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N6-benzyl-9-cyclopentyl-N2-[(1r,4r)-4-aminocyclohexyl]-9H-purine-2,6-diamine

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.5307767583333334

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.24192230492734

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.366735960286533

> <JCHEM_PKA_STRONGEST_BASIC>
10.451362779530271

> <JCHEM_POLAR_SURFACE_AREA>
93.67999999999999

> <JCHEM_REFRACTIVITY>
122.49619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04288

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01808

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine

$$$$