M8E
  Mrv0541 02241213542D          

 32 34  0  0  0  0            999 V2000
   -6.0440    0.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295    0.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    0.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282    0.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4255    0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -0.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7980   -0.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    1.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    1.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    0.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -0.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -0.9037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9006   -1.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -0.7322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8550   -1.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150    0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    0.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    0.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -0.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 21  1  0  0  0  0
 10 30  1  6  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 31  1  1  0  0  0
 23 24  1  6  0  0  0
 23 32  1  1  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08163

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CN(C)CCCCON)O[C@@]([H])(N2C(C=C)=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1

> <INCHI_KEY>
XUKYGMIDWKBMIW-IWCJZZDYSA-N

> <FORMULA>
C17H27N7O4

> <MOLECULAR_WEIGHT>
393.4408

> <EXACT_MASS>
393.212452387

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9814963805895032

> <JCHEM_AVERAGE_POLARIZABILITY>
41.47401616933409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-8-ethenyl-9H-purin-9-yl)-5-({[4-(aminooxy)butyl](methyl)amino}methyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.37689778999999923

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.002332404190573

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.466933584751994

> <JCHEM_PKA_STRONGEST_BASIC>
8.538183604500599

> <JCHEM_POLAR_SURFACE_AREA>
157.79999999999998

> <JCHEM_REFRACTIVITY>
103.88279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08163

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine

$$$$