70798655
  -OEChem-05201910363D

 44 48  0     0  0  0  0  0  0999 V2000
    2.8346   -3.8506   -1.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -0.5006    2.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6110   -0.3661    0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305   -1.5557    0.3019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    1.4668    0.1626 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    2.9129   -0.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -1.8733   -0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361   -2.5747    0.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -2.8939    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419   -1.5016   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -2.5590   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -3.8842    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635   -0.4583    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191    0.8705    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    2.7103   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    1.7466   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    0.9863    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    1.7772    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675    1.2343   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    3.5203   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    3.0654   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -0.1476   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    2.1348    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149   -0.6056   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4326    0.3197    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    1.6944    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -1.6680    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -0.5144   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928   -1.7078   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -3.1710    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -2.8930    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -2.3292   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244   -2.5998   -2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -4.9007    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -3.6648    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    0.0086    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686    1.6716    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    4.4941   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    3.6869   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.8717   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498    3.2053    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718    2.3817    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0624   -3.5702    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2040   -2.2970    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
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 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14935

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=CC(=CC=C2O1)C1=CN2C(C=C1)=NC=C2C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22)

> <INCHI_KEY>
BLGWHBSBBJNKJO-UHFFFAOYSA-N

> <FORMULA>
C19H17N5O3

> <MOLECULAR_WEIGHT>
363.377

> <EXACT_MASS>
363.133139427

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.710215747209304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-6-yl]-1,3-benzoxazol-2-amine

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.6082115256666663

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.86156031754985

> <JCHEM_PKA_STRONGEST_BASIC>
4.579231859695019

> <JCHEM_POLAR_SURFACE_AREA>
98.88999999999999

> <JCHEM_REFRACTIVITY>
99.73519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-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

$$$$