Mrv2304 09122316252D          

 21 24  0  0  0  0            999 V2000
    0.2702    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    1.8373    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5189    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326    2.8071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -0.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -1.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260   -2.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -1.8600    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18107

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C2N=C(N3CCCC(=C23)C(Br)=C1Br)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18Br2N4/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20/h18H,2-8H2,1H3

> <INCHI_KEY>
FSBMCTDYWXIBLM-UHFFFAOYSA-N

> <FORMULA>
C15H18Br2N4

> <MOLECULAR_WEIGHT>
414.145

> <EXACT_MASS>
411.989823

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999991983317342

> <JCHEM_AVERAGE_POLARIZABILITY>
36.84593092511917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dibromo-5-methyl-2-(piperazin-1-yl)-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraene

> <JCHEM_LOGP>
4.274929381333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.794463178228751

> <JCHEM_POLAR_SURFACE_AREA>
33.09

> <JCHEM_REFRACTIVITY>
92.71989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dibromo-5-methyl-2-(piperazin-1-yl)-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB18107

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SEL120-34A free base

> <SYNONYMS>
4h-imidazo(4,5,1-ij)quinoline, 7,8-dibromo-5,6-dihydro-9-methyl-2-(1-piperazinyl)-; 7,8-DIBROMO-5,6-DIHYDRO-9-METHYL-2-(1-PIPERAZINYL)-4H-IMIDAZO(4,5,1-IJ)QUINOLINE; Cdk8-in-2 free base

> <SALTS>
SEL-120

$$$$