135565923
  -OEChem-07152212173D

 44 47  0     1  0  0  0  0  0999 V2000
   -4.2490   -1.8572   -2.2659 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    1.6535    0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    2.9093   -0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -2.1723    1.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    2.0544    0.7538 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.6098   -0.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.7462    0.5483 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -1.1691   -1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -1.0879    1.7086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1777   -0.5441    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    2.8805    0.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0593    0.8073    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    3.1722    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -1.5923    2.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -1.9691    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -0.5492   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -1.4296   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    0.6170   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    4.0227    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990    1.2283   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    1.9693   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969   -3.1672    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -0.9960   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -2.9184   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    0.3322   -1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922    0.1618   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -0.2955    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    2.7910   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802    4.0835    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    3.2830    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -3.1235    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -1.9244    3.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -0.8001    3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.4435    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -2.4761   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    4.1208    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823    3.8431    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    4.9742    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    1.2433    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    2.2580   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -4.1653    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -3.7098   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211    0.6765   -2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    0.7473   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 39  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 28  1  0  0  0  0
 12 20  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 17 23  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 26  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16826

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1CNC(=O)C2=C3N=C(N[C@H](C)C4=CC(F)=CC=C4O1)C=CN3N=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1

> <INCHI_KEY>
FIKPXCOQUIZNHB-WDEREUQCSA-N

> <FORMULA>
C18H18FN5O2

> <MOLECULAR_WEIGHT>
355.373

> <EXACT_MASS>
355.144453003

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4626524999191946e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
34.84564942555029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentaazatetracyclo[13.5.2.0^{4,9}.0^{18,22}]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.165653532333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.731509367762666

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.733318265757829

> <JCHEM_PKA_STRONGEST_BASIC>
0.5883276488181914

> <JCHEM_POLAR_SURFACE_AREA>
80.55000000000001

> <JCHEM_REFRACTIVITY>
106.41680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[6-(1-cyclopropylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]difluoromethyl}-6-fluoro-2-methylindazole

> <JCHEM_VEBER_RULE>
0

$$$$