90410660
  -OEChem-07282217393D

 42 46  0     1  0  0  0  0  0999 V2000
    0.4083   -0.7667    1.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    2.7546    0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912   -1.2656    0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    1.2689    0.5081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    3.1570   -0.7107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -1.4289   -0.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832   -2.3098   -0.1339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    0.1206    1.2938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2364    1.2994    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -0.5688    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    0.3388    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.4376   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    0.5352   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    2.4296    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -0.8165    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    2.6720   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885    1.6992   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -0.4219   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688   -0.9974    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222   -0.1467    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -1.7819   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.8629    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    1.0562    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -2.6279   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -2.2627   -1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -2.5116   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    0.5211    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    0.0354    2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -1.5502    2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720    4.0375   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    3.5526   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    1.8574   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020   -0.4886    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -2.0315    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960    1.6318    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475    0.7948    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    1.7001    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -2.0459   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -3.0903   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -3.4290   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -2.7435   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -3.1904   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  2  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16894

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(C(C)=NO1)C1=C2OC[C@@H](N3C(=O)NC(C=C1)=C23)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N4O3/c1-10-16(11(2)26-22-10)12-6-7-14-17-18(12)25-9-15(23(17)19(24)21-14)13-5-3-4-8-20-13/h3-8,15H,9H2,1-2H3,(H,21,24)/t15-/m1/s1

> <INCHI_KEY>
XYLPKCDRAAYATL-OAHLLOKOSA-N

> <FORMULA>
C19H16N4O3

> <MOLECULAR_WEIGHT>
348.362

> <EXACT_MASS>
348.122240391

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009169250954378204

> <JCHEM_AVERAGE_POLARIZABILITY>
35.4439891013632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-(pyridin-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-one

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.00414366

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.637214306271733

> <JCHEM_PKA_STRONGEST_BASIC>
3.9638246816938993

> <JCHEM_POLAR_SURFACE_AREA>
80.49000000000001

> <JCHEM_REFRACTIVITY>
95.60310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[(1E)-2-phenylethenyl]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$