68947304
  -OEChem-07282211063D

 45 49  0     1  0  0  0  0  0999 V2000
    6.0429    1.9633    1.6439 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421    0.6075   -1.5390 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -0.8346    0.5145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299    2.6008   -0.7541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -0.5042    0.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -3.1027   -1.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733    2.4038    1.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540    0.3517    1.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -0.3664   -1.8730 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7355   -0.1149   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -1.0315   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    1.0807   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -0.3554   -3.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    1.3254   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    0.3268    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294    0.5178   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199   -2.3073    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    1.4642   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    2.5259   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    0.5703    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830    1.3635    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    2.7430    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    1.7637    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -2.6534    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    3.1282    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -0.5238    1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -3.8963    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -4.3031   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -4.7430    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.3477   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    1.4162   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    1.8373   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -0.5988   -3.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -1.0927   -3.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    0.6249   -3.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660    3.2991   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872   -0.1807    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    3.6716   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    2.9853   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -1.9874    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480    4.0375   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399   -1.3569    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -4.2039    2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -4.9252   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -5.7159    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  4 39  1  0  0  0  0
  5 16  2  0  0  0  0
  5 26  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  2  0  0  0  0
  7 21  1  0  0  0  0
  7 25  2  0  0  0  0
  8 21  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
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 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16879

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$