72547837
  -OEChem-03242119183D

 60 63  0     1  0  0  0  0  0999 V2000
   -6.8140   -2.9700    2.2300 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    1.1623    2.0035 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    2.4426   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873    2.1652    0.2506 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    2.2964    1.9929 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -0.7860    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779    2.3610    0.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -0.2157   -1.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    0.4014   -0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -2.1692   -0.8032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    3.7416   -1.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -1.4562   -0.5055 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -1.8194    0.9514 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5194   -0.3106    2.7421 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    0.4509   -0.5643 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4817    1.9189   -0.9929 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6732   -0.3053   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    2.5791   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    1.8080   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -0.1559   -2.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434   -1.3694   -1.5577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0301   -1.5145   -3.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -0.7805   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -2.2373   -2.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387    2.6819   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -0.3583    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291   -1.6334   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    0.0669    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373   -0.7104    1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183   -0.2518   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -2.4738    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -2.1297   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721    0.2892    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7476   -1.9327    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -0.5512    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746    1.7661    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    0.4125    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.9986   -2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -0.4391   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601   -1.3113   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723    2.6421    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    3.6112   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536    1.8661   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621    2.2967    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    0.1786   -3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601    0.5815   -3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -0.5559   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   -2.1501   -3.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786   -1.3907   -4.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -2.5951   -3.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6334   -3.1706   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16657

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)[C@H]1CCN(C[C@@H]1N1CCC[C@@H](NC2=CC(=CC(Cl)=C2)C(F)(F)F)C1=O)C1=NC=NC(N)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1

> <INCHI_KEY>
QLRRJMOBVVGXEJ-XHSDSOJGSA-N

> <FORMULA>
C22H24ClF4N7O2

> <MOLECULAR_WEIGHT>
529.92

> <EXACT_MASS>
529.1616134

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08477399078033303

> <JCHEM_AVERAGE_POLARIZABILITY>
47.139441186074556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3'R,4'S)-1'-(6-amino-5-fluoropyrimidin-4-yl)-3-{[3-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxo-[1,3'-bipiperidine]-4'-carboxamide

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.1902829916666677

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.539385068860556

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.96395725437247

> <JCHEM_PKA_STRONGEST_BASIC>
4.96683641295564

> <JCHEM_POLAR_SURFACE_AREA>
130.47

> <JCHEM_REFRACTIVITY>
127.86179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-bis(2-aminopyrimidin-4-yl)pyridin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$