Mrv1718001051815252D          

 25 27  0  0  0  0            999 V2000
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   -3.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -4.7916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -5.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -6.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -5.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -4.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -5.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -6.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587   -6.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -5.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -6.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05992

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=C(\C=C2/NC(=O)\C(NC2=O)=C\C2=CC=CC=C2)N=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-

> <INCHI_KEY>
UNRCMCRRFYFGFX-TYPNBTCFSA-N

> <FORMULA>
C19H20N4O2

> <MOLECULAR_WEIGHT>
336.395

> <EXACT_MASS>
336.1586259

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.16052453327947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(phenylmethylidene)piperazine-2,5-dione

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
1.8065720955320008

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.863401282640234

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.047687777009444

> <JCHEM_PKA_STRONGEST_BASIC>
6.228446890366915

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
98.02090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(phenylmethylidene)piperazine-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05992

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Plinabulin

> <SYNONYMS>
Plinabulin

$$$$