58298318
  -OEChem-10051722523D

 41 44  0     0  0  0  0  0  0999 V2000
    5.9050   -1.6335    0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034   -0.9141    0.4732 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    1.5158   -0.4398 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -0.0658    0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    2.3411   -0.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -0.5895   -0.6533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3979   -1.1160   -0.4951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658    0.5322    0.8917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7187   -1.1913   -0.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    0.1378    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    1.3412   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    0.6962    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -2.2194    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847   -0.7306    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    0.9434   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    0.7003   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -3.0569   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    2.1292   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -0.3284   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366    1.5132    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    0.2218    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    1.2760    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.2407   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -0.0890    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8910   -0.1730    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    1.1111    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619    0.6922   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -2.7461    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -2.1112    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199    2.4068   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -4.0276   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197   -3.2365   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -2.5636   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    2.9547   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    2.3331    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    1.9090    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -1.9410   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -1.8360   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -0.6840   -2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628   -1.7854   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8672    0.0629    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  2  0  0  0  0
  4 15  1  0  0  0  0
  5 11  2  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 40  1  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
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 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12740

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C(=O)CNC2=C1N=C(C=N2)C1=CC=C(N=C1C)C1=NN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23)

> <INCHI_KEY>
GMYLVKUGJMYTFB-UHFFFAOYSA-N

> <FORMULA>
C16H16N8O

> <MOLECULAR_WEIGHT>
336.359

> <EXACT_MASS>
336.144707167

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91454290702255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-7-[2-methyl-6-(4H-1,2,4-triazol-3-yl)pyridin-3-yl]-1H,2H,3H,4H-[1,4]diazino[2,3-b]pyrazin-2-one

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
-0.36202011600000017

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.951051278990025

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.905529260468981

> <JCHEM_PKA_STRONGEST_BASIC>
2.054586118808921

> <JCHEM_POLAR_SURFACE_AREA>
112.58000000000001

> <JCHEM_REFRACTIVITY>
103.83279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-7-[2-methyl-6-(4H-1,2,4-triazol-3-yl)pyridin-3-yl]-3H,4H-[1,4]diazino[2,3-b]pyrazin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$