56928390
  -OEChem-10051722513D

 48 52  0     1  0  0  0  0  0999 V2000
   -4.4398   -3.3002    1.4241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    2.5994   -2.5569 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    0.6407   -3.2277 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    2.0082   -2.2732 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579    3.7761   -0.5964 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6266    0.6162   -0.9041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -1.1505    0.5465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    3.1266    0.1711 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7917    0.7995    1.4105 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -0.0318   -1.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001    0.4011    2.4842 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    0.9543   -0.8874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6251   -0.2220   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   -0.1036    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -1.4985   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    1.5588   -2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.6108   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -2.3881    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    1.1801    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.5429    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132   -3.9163   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622   -3.4935    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    0.2123    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    1.8989   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654    1.7057    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -5.0036   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -4.7915    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    0.1538    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    2.9406    2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    3.6395    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -0.1759    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.7118    2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -0.3478   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901   -0.4325   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    1.7666   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -1.6579   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    0.2432   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -4.0938   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215    1.5597   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    1.1640    2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -6.0107   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -5.6463    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    3.3572    3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471    4.6023    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4204   -0.2365    2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    0.9112    3.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -0.5367   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397   -0.6895   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  2  0  0  0  0
  8 24  1  0  0  0  0
  8 30  2  0  0  0  0
  9 20  2  0  0  0  0
  9 32  1  0  0  0  0
 10 23  1  0  0  0  0
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 11 32  2  0  0  0  0
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 23 28  2  0  0  0  0
 24 39  1  0  0  0  0
 25 29  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 31 34  2  0  0  0  0
 31 45  1  0  0  0  0
 32 46  1  0  0  0  0
 33 34  1  0  0  0  0
 33 47  1  0  0  0  0
 34 48  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB12706

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-][N+]1=CC(=CC=C1)C1=NC2=C(Cl)C=CC=C2C=C1[C@@H](NC1=NC=NC2=CC=CN=C12)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1

> <INCHI_KEY>
LNLJHGXOFYUARS-OAQYLSRUSA-N

> <FORMULA>
C23H14ClF3N6O

> <MOLECULAR_WEIGHT>
482.85

> <EXACT_MASS>
482.0869713

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
44.383538858399504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{8-chloro-3-[(1R)-2,2,2-trifluoro-1-({pyrido[3,2-d]pyrimidin-4-yl}amino)ethyl]quinolin-2-yl}pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.7167581833333334

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.709398764245439

> <JCHEM_PKA_STRONGEST_BASIC>
5.092530409796228

> <JCHEM_POLAR_SURFACE_AREA>
90.53

> <JCHEM_REFRACTIVITY>
121.15750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{8-chloro-3-[(1R)-2,2,2-trifluoro-1-{pyrido[3,2-d]pyrimidin-4-ylamino}ethyl]quinolin-2-yl}pyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$