124134768
  -OEChem-09122312303D

 54 58  0     0  0  0  0  0  0999 V2000
   -6.2447    0.1197   -2.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    1.5146    0.5452 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    0.5696    0.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211   -1.2919    1.6738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228    0.8006   -1.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806   -1.3357    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8126   -2.0912   -0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    2.3370    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    0.7324   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    1.4651    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -0.1934   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    2.3548    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.5854    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274   -0.6175    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026   -0.6257   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455    0.1272    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1973   -1.4060   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.8221   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770   -2.4728    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8223   -1.9147    1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    1.5465   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560    0.0105   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    0.9026    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    0.1800    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    0.1215   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.8867   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    0.3468   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348   -1.8238   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640   -1.0334   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7589   -1.6167   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    2.9166    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    3.0533    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    1.3951   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    0.1060   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    0.8643    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348    2.1260    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972   -0.6863   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -0.9748    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    2.9009   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    3.1316    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0331   -0.7038   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3124   -1.9056   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2991   -2.8601    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6334   -3.3185    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5400   -1.1711    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7656   -2.7161    2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    2.0757   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327   -1.2445    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    0.9246    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746   -0.3337    2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301    1.3173   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894    1.9635   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1472    1.0131   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986   -2.9081   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
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  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  4 48  1  0  0  0  0
  5 18  1  0  0  0  0
  5 25  1  0  0  0  0
  5 51  1  0  0  0  0
  6 22  2  0  0  0  0
  6 28  1  0  0  0  0
  7 30  3  0  0  0  0
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  8 31  1  0  0  0  0
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  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18110

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC2=CC(CN3CCN(CC3)C3=CC=C(C=N3)C#N)=CC=C2C2=C1CCCN2

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N6O/c24-13-17-4-6-21(26-14-17)29-10-8-28(9-11-29)15-16-3-5-18-20(12-16)27-23(30)19-2-1-7-25-22(18)19/h3-6,12,14,25H,1-2,7-11,15H2,(H,27,30)

> <INCHI_KEY>
GRPXLKXGJAGYSD-UHFFFAOYSA-N

> <FORMULA>
C23H24N6O

> <MOLECULAR_WEIGHT>
400.486

> <EXACT_MASS>
400.201159417

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.740754115508498

> <JCHEM_AVERAGE_POLARIZABILITY>
44.677798971433305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-({5-oxo-1H,2H,3H,4H,5H,6H-benzo[h]1,6-naphthyridin-8-yl}methyl)piperazin-1-yl]pyridine-3-carbonitrile

> <JCHEM_LOGP>
1.9180990429999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.86198835709483

> <JCHEM_PKA_STRONGEST_BASIC>
8.109567083868264

> <JCHEM_POLAR_SURFACE_AREA>
84.29

> <JCHEM_REFRACTIVITY>
119.79959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-[4-({5-oxo-1H,2H,3H,4H,6H-benzo[h]1,6-naphthyridin-8-yl}methyl)piperazin-1-yl]pyridine-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$