Mrv1909 02092022512D          

 29 33  0  0  0  0            999 V2000
    0.7738    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    1.9242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    0.5996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466    0.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    1.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019   -2.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    0.4177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466    2.9112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    3.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    2.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    3.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    4.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    4.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    4.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -2.8724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -4.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -3.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -3.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -4.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -4.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 15 10  2  0  0  0  0
 11 10  1  0  0  0  0
 16 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 23 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 13 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
 29 25  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07340

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CCC(CC1)NC1=NC(NC2=CC=C(C=C2)N2CCOCC2)=NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)

> <INCHI_KEY>
ZFLJHSQHILSNCM-UHFFFAOYSA-N

> <FORMULA>
C21H27N7O

> <MOLECULAR_WEIGHT>
393.4854

> <EXACT_MASS>
393.227708521

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.020403035389958607

> <JCHEM_AVERAGE_POLARIZABILITY>
43.91052515160523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N6-cyclohexyl-N2-[4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.578217087333334

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.446256044623148

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.70974902390573

> <JCHEM_PKA_STRONGEST_BASIC>
4.374659923807364

> <JCHEM_POLAR_SURFACE_AREA>
90.99

> <JCHEM_REFRACTIVITY>
115.04219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azoxystrobin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07340

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Reversine

> <SYNONYMS>
2-(4-morpholinoanilino)-6-cyclohexylaminopurine

$$$$