Mrv1572004031602292D          

 24 26  0  0  0  0            999 V2000
    0.0000   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -1.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    1.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    2.0628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -2.0628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  8  1  0  0  0  0
 17  6  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
  8 12  2  0  0  0  0
  6  5  2  0  0  0  0
 11 20  1  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13  7  2  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06193

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=C(C=NC=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2

> <INCHI_KEY>
PEZPMAYDXJQYRV-UHFFFAOYSA-N

> <FORMULA>
C17H19N5O2

> <MOLECULAR_WEIGHT>
325.372

> <EXACT_MASS>
325.153874872

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.09483769419404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,9-bis[(2-aminoethyl)amino]-5H,10H-benzo[g]isoquinoline-5,10-dione

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.35262228500000015

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.517440127346822

> <JCHEM_POLAR_SURFACE_AREA>
123.13

> <JCHEM_REFRACTIVITY>
95.28129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pixantrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06193

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pixantrone

> <SYNONYMS>
6,9-bis((2-aminoethyl)amino)benzo(g)isoquinoline-5,10-dione; Pixantrona; Pixantrone

> <PRODUCTS>
Pixuvri

> <SALTS>
Pixantrone dimaleate

$$$$