RMC
  Mrv0541 02231217542D          

 28 30  0  0  0  0            999 V2000
    2.3566   -2.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -1.7542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9277   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -0.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -0.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -0.7717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408   -1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -1.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    0.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    0.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157    3.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    4.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    3.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -2.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  6  0  0  0
  3 28  1  6  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04776

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(=N1)N(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1

> <INCHI_KEY>
YPYWONAECUVKHY-MRXNPFEDSA-N

> <FORMULA>
C20H28N6O

> <MOLECULAR_WEIGHT>
368.4759

> <EXACT_MASS>
368.232459548

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09595735808010775

> <JCHEM_AVERAGE_POLARIZABILITY>
42.150270672005284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-({6-[benzyl(methyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)butan-1-ol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.528048802000001

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.431292873246088

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.316298432976344

> <JCHEM_PKA_STRONGEST_BASIC>
5.057898475031869

> <JCHEM_POLAR_SURFACE_AREA>
79.1

> <JCHEM_REFRACTIVITY>
110.37910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04776

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol

> <SYNONYMS>
(2R)-2-({6-[Benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-1-butanol; Aftin-4

$$$$