Mrv1909 07282215062D          

 29 33  0  0  1  0            999 V2000
   -0.0550   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -1.4411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -2.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -1.4426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    0.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4818   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    1.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818    1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    2.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946    2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818    2.2696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    0.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838    0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    0.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
  7 12  1  0  0  0  0
  4 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
  3 16  1  0  0  0  0
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16879

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC1=C2N=CNC2=NC=N1)C1=CC2=C(C=C(F)C=C2)N=C1C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1

> <INCHI_KEY>
KWRYMZHCQIOOEB-LBPRGKRZSA-N

> <FORMULA>
C21H16FN7

> <MOLECULAR_WEIGHT>
385.406

> <EXACT_MASS>
385.145121706

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008479354245855142

> <JCHEM_AVERAGE_POLARIZABILITY>
39.19751321390469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.413349671333334

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.581419786841767

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.863010041805264

> <JCHEM_PKA_STRONGEST_BASIC>
4.0225553114632

> <JCHEM_POLAR_SURFACE_AREA>
92.27

> <JCHEM_REFRACTIVITY>
107.4971

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16879

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AMG-319

> <SYNONYMS>
AMG319

$$$$