Mrv1652309042000352D          

 16 17  0  0  0  0            999 V2000
 9992.7618 9992.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0481 9993.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3336 9992.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.6191 9993.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9046 9992.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.6191 9993.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1900 9993.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7618 9991.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0479 9991.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0479 9990.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7618 9990.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2597 9991.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4757 9991.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4757 9990.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2597 9990.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7442 9991.0068    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1  8  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 14  1  0  0  0  0
  8 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB002239

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(CO)=C/CNC1=C2N=CN=C2N=CN1

> <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>
22.998642343961325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-0.3400085356666664

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.162127696527492

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.107279277150705

> <JCHEM_PKA_STRONGEST_BASIC>
0.29709984938822853

> <JCHEM_POLAR_SURFACE_AREA>
86.72

> <JCHEM_REFRACTIVITY>
63.29609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002239

> <GENERIC_NAME>
(E)-Zeatin

$$$$