Mrv1909 12152018132D          

 30 34  0  0  1  0            999 V2000
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    3.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    4.7330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0099    4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099    5.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    6.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    5.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 17 25  2  0  0  0  0
 13 25  1  0  0  0  0
 11 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  7 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16125

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(O1)C1=C2N=NN(CC3=CC=CC(CO[C@H]4CCOC4)=N3)C2=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1

> <INCHI_KEY>
KURQKNMKCGYWRJ-HNNXBMFYSA-N

> <FORMULA>
C20H21N7O3

> <MOLECULAR_WEIGHT>
407.434

> <EXACT_MASS>
407.170587564

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00013838693469766638

> <JCHEM_AVERAGE_POLARIZABILITY>
42.925027739844666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(5-methylfuran-2-yl)-3-[(6-{[(3S)-oxolan-3-yloxy]methyl}pyridin-2-yl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.458401220666666

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.756185508437177

> <JCHEM_PKA_STRONGEST_BASIC>
3.141319863261764

> <JCHEM_POLAR_SURFACE_AREA>
127.0

> <JCHEM_REFRACTIVITY>
119.43069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16125

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ciforadenant

> <SYNONYMS>
Ciforadenant

$$$$