24964624
  -OEChem-07152213453D

 52 57  0     0  0  0  0  0  0999 V2000
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   -1.0009    1.4710   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0891    1.1451    0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516   -1.0979    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4294   -0.6017    0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    1.4062   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8923    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731    0.6308   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691    0.7661    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    1.1216   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    0.9935   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    0.9947    1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.7381   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    0.7393    1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    0.6110   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    0.3461   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -0.9438   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416    0.0334    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    1.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -1.1023    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -2.1178   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045   -0.0348    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761    2.5088    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    2.3837    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943   -2.6834   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006   -2.6821    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250    0.8064    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -3.8135   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -3.8121    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240   -4.3778   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218    1.5756    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230   -0.0767    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705   -0.4090   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    1.0911   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0977    1.6588    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1198   -0.1043    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3257    3.2204   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    3.4214    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    1.0933   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    1.0991    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    0.6423   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    0.6453    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -2.0934    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    3.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1822   -2.2562   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -2.2538    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2240   -1.2287    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -4.2538   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -4.2514    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -5.2575   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  2  0  0  0  0
  2  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16828

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1(CCC1)C1=CC=C(C=C1)C1=NC2=C(C=C1C1=CC=CC=C1)C1=NNC(=O)N1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)

> <INCHI_KEY>
ULDXWLCXEDXJGE-UHFFFAOYSA-N

> <FORMULA>
C25H21N5O

> <MOLECULAR_WEIGHT>
407.477

> <EXACT_MASS>
407.174610316

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.988262140347393

> <JCHEM_AVERAGE_POLARIZABILITY>
44.90429393223792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-2H,3H-[1,2,4]triazolo[3,4-f]1,6-naphthyridin-3-one

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.929139705284515

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.926550126828074

> <JCHEM_PKA_STRONGEST_BASIC>
9.308915260385518

> <JCHEM_POLAR_SURFACE_AREA>
83.61

> <JCHEM_REFRACTIVITY>
119.6071

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f]1,6-naphthyridin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$