46916694
  -OEChem-05201910423D

 52 55  0     0  0  0  0  0  0999 V2000
    2.3835    4.4848   -0.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    0.5558    1.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422    3.1947   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -5.4646    0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    0.8697    0.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -5.0324   -1.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -3.0962    1.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -2.3557   -0.6808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -0.8923    0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718    1.0146   -0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    2.5855    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    3.5056   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    1.4965    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    2.3296    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254    3.0434    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158    3.4202   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    4.1960   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    1.3837    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    2.1805   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    5.1337   -1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.7528    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.4243    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -1.8077    1.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832   -1.0899   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -3.2956    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -4.6688   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695    1.3609   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363   -0.3021    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -4.0664   -1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -6.3951   -1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343   -1.2386    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6648   -0.7211    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197    2.5869    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    4.1655   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    0.5652    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    4.8240   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069    6.1388   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    5.1833   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628    0.0997    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157   -1.6448    3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -0.3451   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418    2.4260   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -6.3846   -2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -7.0422   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -6.7829   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -3.6600   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -3.2545   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -4.5708   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387   -2.2989    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9243   -1.2286    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3269    0.1441   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8532   -1.3986   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  2  0  0  0  0
  4 26  2  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  5 39  1  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 22  2  0  0  0  0
  9 31  1  0  0  0  0
 10 27  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 27 42  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15009

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C(=O)C1=NC=C(OC2=CC(=CC3=C2C=C(C)O3)C(=O)NC2=NC=C(C)N=C2)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)

> <INCHI_KEY>
MASKQITXHVYVFL-UHFFFAOYSA-N

> <FORMULA>
C22H20N6O4

> <MOLECULAR_WEIGHT>
432.432

> <EXACT_MASS>
432.154603158

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.13896033649512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.2965478646666664

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.150116082947362

> <JCHEM_PKA_STRONGEST_BASIC>
0.6172794759404162

> <JCHEM_POLAR_SURFACE_AREA>
123.34000000000002

> <JCHEM_REFRACTIVITY>
117.61129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 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

$$$$