91668194
  -OEChem-12152013163D

 52 55  0     1  0  0  0  0  0999 V2000
    3.7313    0.7802    2.7184 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9130   -2.0012    0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140   -1.8451   -0.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.8713    0.6030 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833   -0.9105   -0.4406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    2.7076    0.0896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    0.4590    0.2238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    4.3434   -0.4734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.0095   -0.1640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    3.0060   -0.6305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764   -3.4935    0.3962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -3.4900    0.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -0.6309    0.8710 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8711    0.7454    1.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9236   -0.5433    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    1.6958    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    1.3728    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -1.5795   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    3.0823   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    0.9088   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    2.2680   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055   -1.7365   -2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045    4.2462   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -1.3874    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    5.5564   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -2.2590    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556   -2.2008   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261   -2.3587   -2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -4.7361    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4085   -2.8800   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -1.4179    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    1.0224    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881   -1.1954    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -0.8187    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751    2.5540    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    2.0408   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -0.5594   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    0.4882   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -1.3412   -2.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143    5.1067   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    5.6966    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    5.4524   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    6.4039   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -2.1226    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550   -2.4696   -3.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354   -2.7683   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -5.4100   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -4.5465    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -5.1614    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3636   -2.4106   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5142   -3.3628    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -3.6121   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 18  2  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 17  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
  9 38  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 29  1  0  0  0  0
 12 27  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 28  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16228

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=NN(C)C=C1NC1=NC(=NC2=C1N=CN2C)N1C[C@@H](F)[C@@H](C1)NC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C18H22FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h5,7,9-11H,1,6,8H2,2-4H3,(H,21,29)(H,22,23,24)/t10-,11-/m1/s1

> <INCHI_KEY>
JYIUNVOCEFIUIU-GHMZBOCLSA-N

> <FORMULA>
C18H22FN9O2

> <MOLECULAR_WEIGHT>
415.433

> <EXACT_MASS>
415.188049147

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00026066250925239746

> <JCHEM_AVERAGE_POLARIZABILITY>
42.01494053091635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]prop-2-enamide

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.540146027666666

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.718643937800433

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.409368988252357

> <JCHEM_PKA_STRONGEST_BASIC>
2.2912719947383384

> <JCHEM_POLAR_SURFACE_AREA>
115.02000000000001

> <JCHEM_REFRACTIVITY>
119.34939999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-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

$$$$