59603622
  -OEChem-03132018153D

 37 40  0     0  0  0  0  0  0999 V2000
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    1.2326    1.1273    0.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    0.3710    0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.2259   -0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -2.2409   -0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -1.9576   -0.0633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -2.7664   -0.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    0.5496    0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    1.8889    0.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134    2.3616    0.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153    1.3750   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    0.1603    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932    2.6539   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539    1.5039    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -0.7003   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.4004    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -1.4844   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174   -0.3644   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -0.0168    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -1.7035   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   -2.9282   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    0.1281    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    1.2959    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576   -0.4607    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072   -0.3532   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543    0.9719   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    1.6148   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827    3.3621   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117    3.1415    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799    1.9842    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763    1.3612    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    0.6278    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -3.1360   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -2.3725   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8566   -0.9080   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3413    1.4232    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  2  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 23  1  0  0  0  0
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 16 32  1  0  0  0  0
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 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15642

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1N(NC=C1N1C=CN=N1)C1=NC=NC(=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2

> <INCHI_KEY>
IJMBOKOTALXLKS-UHFFFAOYSA-N

> <FORMULA>
C13H14N8O2

> <MOLECULAR_WEIGHT>
314.309

> <EXACT_MASS>
314.123971723

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.48719942062041666

> <JCHEM_AVERAGE_POLARIZABILITY>
31.020552575901537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1H-1,2,3-triazol-1-yl)-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.3309762211695515

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.204516079824555

> <JCHEM_PKA_STRONGEST_BASIC>
4.697252786124441

> <JCHEM_POLAR_SURFACE_AREA>
101.3

> <JCHEM_REFRACTIVITY>
104.1348

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-1-amine

> <JCHEM_VEBER_RULE>
0

$$$$