Mrv1718003231811362D          

 16 17  0  0  0  0            999 V2000
   -2.0637    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -1.6987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 15  2  2  0  0  0  0
  5  2  1  0  0  0  0
  3 15  1  0  0  0  0
  6  3  1  0  0  0  0
 14  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  7  1  0  0  0  0
 12  7  2  0  0  0  0
  9  8  1  0  0  0  0
 14  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11337

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB11337

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zeatin

> <SYNONYMS>
(E)-2-methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol; (E)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol; (E)-2-methyl-4-(purin-6-ylamino)-2-buten-1-ol; (E)-zeatin; N6-(4-Hydroxyisopentenyl)adenine; trans-Zeatin

> <PRODUCTS>
ObagiGentle Rejuvenati Gentle Rejuvenation

$$$$