449093
  -OEChem-03231811363D

 29 30  0     0  0  0  0  0  0999 V2000
    6.0441   -0.2559   -0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    0.1241    0.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -1.8163    0.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    1.7930    0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -1.1706   -0.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    1.2173   -0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -0.4535    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    1.0669    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    0.4886    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    0.3211    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -0.0762   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -0.1601   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -0.9225    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -2.1994    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037   -0.0276   -1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    2.0709   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    1.7628    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    1.6726   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177   -0.8668    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.1515    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -2.4326    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598   -1.9343   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -1.0064    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -3.2382    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    0.6192   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -1.0109   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    0.3895   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    3.1229   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037   -0.7869    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  2  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11337

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UZKQTCBAMSWPJD-FARCUNLSSA-N/SDF?record_type=3d

> <SMILES>
C\C(CO)=C/CNC1=C2N=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+

> <INCHI_KEY>
UZKQTCBAMSWPJD-FARCUNLSSA-N

> <FORMULA>
C10H13N5O

> <MOLECULAR_WEIGHT>
219.2431

> <EXACT_MASS>
219.112010063

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.929776527461744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-methyl-4-[(7H-purin-6-yl)amino]but-2-en-1-ol

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-0.19129121633333293

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.162093082491896

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.212541711463365

> <JCHEM_PKA_STRONGEST_BASIC>
3.455349774855455

> <JCHEM_POLAR_SURFACE_AREA>
86.72000000000001

> <JCHEM_REFRACTIVITY>
64.60579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zeatin

> <JCHEM_VEBER_RULE>
0

$$$$