71269142
  -OEChem-04202011333D

 62 66  0     0  0  0  0  0  0999 V2000
    8.5127   -2.0095    0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    4.7783   -0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -1.2442   -0.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673    0.1055   -0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    0.5531   -0.3570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    0.9079    0.2848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    2.3558   -0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -7.3464    0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872    4.9502    0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050    4.4152    0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   -4.1107   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -3.4970   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080   -3.1480   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -1.7684    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -2.1197    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -5.4693   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422   -0.9200    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7023   -0.7248    1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8365   -1.2133   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750    0.3692    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044   -0.1226   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    0.1379   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949    0.6690   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -6.5137    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    1.5528   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751    0.3464    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148    1.8903   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    1.7915   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385    2.2247    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172    2.7783    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    2.1141   -1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    0.9077    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    4.2333    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    3.1264    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991   -4.2351    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -3.4002   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752   -3.5517   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525   -3.0449   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -4.1492   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -1.7238   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -2.2124    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286   -1.8235    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -1.1188   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777   -5.4356   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363   -5.7430   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2566   -0.0230    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -2.1837   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095   -1.3198   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2805   -0.4815    2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893   -1.6703    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    0.8066   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954   -0.4452   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.4151    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    1.3449    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960   -2.1234   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    1.8383   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -0.3498    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    2.8032   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    0.6477    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    3.1839   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7042    2.6784    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    5.9631    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15670

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1CCN(CC1)C1=CC=C(NC2=C3C(=O)NN=CC3=NC(=N2)N2CCC(CC#N)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29)

> <INCHI_KEY>
NLFLXLJXEIUQDL-UHFFFAOYSA-N

> <FORMULA>
C24H28N8O2

> <MOLECULAR_WEIGHT>
460.542

> <EXACT_MASS>
460.233522174

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.07616634635988113

> <JCHEM_AVERAGE_POLARIZABILITY>
49.80452287183474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[1-(4-{[4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5-oxo-5H,6H-pyrimido[4,5-d]pyridazin-2-yl)piperidin-4-yl]acetonitrile

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.6078993086666666

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.162306517796646

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.319013096057365

> <JCHEM_PKA_STRONGEST_BASIC>
5.944397317265528

> <JCHEM_POLAR_SURFACE_AREA>
129.76999999999998

> <JCHEM_REFRACTIVITY>
131.72009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(argentiooxy)silver

> <JCHEM_VEBER_RULE>
0

$$$$