EH9
  Mrv0541 02241213362D          

 22 23  0  0  0  0            999 V2000
    1.4385    2.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    1.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162    2.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    0.4891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    1.1788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -0.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4151    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    2.9699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -0.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -0.9141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4752   -1.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    0.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -0.4727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  6  1  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
 10  8  1  1  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 10 21  1  6  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  1  1  0  0  0
 18 22  1  6  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07711

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(O)[C@@]([H])(CCCCCC)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1

> <INCHI_KEY>
IOSAAWHGJUZBOG-WDEREUQCSA-N

> <FORMULA>
C14H23N5O

> <MOLECULAR_WEIGHT>
277.3653

> <EXACT_MASS>
277.190260383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00475330716055262

> <JCHEM_AVERAGE_POLARIZABILITY>
31.05171119853438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.136508428000001

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.55025860179311

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.795960400714558

> <JCHEM_PKA_STRONGEST_BASIC>
3.701033033779173

> <JCHEM_POLAR_SURFACE_AREA>
89.85000000000001

> <JCHEM_REFRACTIVITY>
79.5539

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07711

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol

$$$$