118513932
  -OEChem-05201911103D

 53 58  0     1  0  0  0  0  0999 V2000
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    7.4790   -0.3704    0.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -0.6437   -0.3935 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1769    0.3294   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -0.9926   -0.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601    0.7558   -0.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    1.0270   -0.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9701   -0.3528    0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    0.8111   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    2.1460   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.8978    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273    0.5127   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659   -1.4354    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145   -1.8223   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -0.6796   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    0.3814   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -1.9318   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -2.0473   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -0.8649   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669    1.4910    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    0.1251    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    1.3266    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.0059    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -1.3507    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082   -1.5554    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6550   -0.4491    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0673    1.6493   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2309    0.9438   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407   -2.9154    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6158    1.4174   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422    1.7826    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619    2.4184    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142    2.8347   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937    2.1977   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    1.4037   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    0.2686   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2280   -0.1215    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769   -1.1101    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996   -2.3109    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -2.6012    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980   -2.2562   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064    1.3399    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526   -2.8004   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -2.9815   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.1963    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -2.1455    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8690    2.6746   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534   -3.3149    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636   -2.8453    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425   -3.6373    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1409    0.8388   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1558    1.3045    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6529    2.4729   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
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  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
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  7 23  2  0  0  0  0
  8 26  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB15305

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN2N=C(C=C(C)C2=N1)C1=CC(=O)N2C=C(C=CC2=N1)N1CCNC2(CC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N7O/c1-14-9-18(26-29-11-15(2)24-21(14)29)17-10-20(30)28-12-16(3-4-19(28)25-17)27-8-7-23-22(13-27)5-6-22/h3-4,9-12,23H,5-8,13H2,1-2H3

> <INCHI_KEY>
ASKZRYGFUPSJPN-UHFFFAOYSA-N

> <FORMULA>
C22H23N7O

> <MOLECULAR_WEIGHT>
401.474

> <EXACT_MASS>
401.196408389

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.124904214584646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{4,7-diazaspiro[2.5]octan-7-yl}-2-{2,8-dimethylimidazo[1,2-b]pyridazin-6-yl}-4H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.179178251

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.700086789804798

> <JCHEM_POLAR_SURFACE_AREA>
78.13000000000001

> <JCHEM_REFRACTIVITY>
127.06379999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e-02 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

$$$$