9808844
  -OEChem-05201911243D

 45 48  0     0  0  0  0  0  0999 V2000
    8.3690   -3.1963    0.2271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    0.5779   -0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    3.1471   -0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0768   -0.9213    2.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    0.9612    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -0.2846   -0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -0.3782   -0.3251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1093   -0.5919   -1.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534   -0.7536    0.8142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    2.0585    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    1.9283   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584    0.9050    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    0.7161   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -0.7438   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    3.4470    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -0.6911   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -0.0301    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    4.0619    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892   -0.7817    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725   -0.5517   -2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -0.7272    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    0.1555    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946   -1.1935   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516   -0.5076   -2.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062   -0.8240    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876   -2.1731   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433   -1.9883    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -0.8160    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9035   -0.8047    1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -1.3692    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -1.2004   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653    3.9426    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    1.8787    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    5.0892    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814   -0.8889    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -0.4764   -3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    1.0579    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257   -1.3585   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177   -0.3987   -3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016   -0.6666    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509   -3.0721   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1299   -0.6868   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2363   -1.8414    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7331   -0.1821    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5408   -0.4465    2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 28  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 21  2  0  0  0  0
  8 24  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
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 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  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
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15393

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)C1=CC(COC2=C3OC=CC3=C(NC3=CC=C(Cl)C=C3)N=N2)=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25)

> <INCHI_KEY>
QFCXANHHBCGMAS-UHFFFAOYSA-N

> <FORMULA>
C20H16ClN5O3

> <MOLECULAR_WEIGHT>
409.83

> <EXACT_MASS>
409.0941671

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
41.64708857309192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[({4-[(4-chlorophenyl)amino]furo[2,3-d]pyridazin-7-yl}oxy)methyl]-N-methylpyridine-2-carboxamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
2.9771084599999997

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.253929197142071

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.279079876627211

> <JCHEM_PKA_STRONGEST_BASIC>
2.0463536862687337

> <JCHEM_POLAR_SURFACE_AREA>
102.17

> <JCHEM_REFRACTIVITY>
109.0455

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$