Mrv1909 01172005162D          

 44 44  0  0  0  0            999 V2000
    6.6697    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822    1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9072    1.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697    0.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    0.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    1.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151   -1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776   -2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151   -2.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776   -2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822    2.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    2.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526   -0.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026   -0.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -2.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -0.7911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -2.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    1.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482    0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    1.6836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -2.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    1.2711    0.0000 C   0  0  0  0  0  0  0  0  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  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 36 28  1  0  0  0  0
 37 26  1  0  0  0  0
 38 44  1  0  0  0  0
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 40 37  2  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 41  1  0  0  0  0
 44 42  1  0  0  0  0
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 26 25  2  0  0  0  0
 31 40  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
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 28 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 24  2  0  0  0  0
 31 34  2  0  0  0  0
 32 33  1  0  0  0  0
 33 27  2  0  0  0  0
 34 25  1  0  0  0  0
 35 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000141

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.[H]\C(=C(/[H])C(O)=O)C(O)=O.NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=C(C=NC=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h1-3,6,9,21-22H,4-5,7-8,18-19H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-

> <INCHI_KEY>
SVAGFBGXEWPNJC-SPIKMXEPSA-N

> <FORMULA>
C25H27N5O10

> <MOLECULAR_WEIGHT>
557.5094

> <EXACT_MASS>
557.175792109

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9931271379250068

> <JCHEM_AVERAGE_POLARIZABILITY>
35.09483769419404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2Z)-but-2-enedioic acid); 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_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.85553398864926

> <JCHEM_POLAR_SURFACE_AREA>
123.13

> <JCHEM_REFRACTIVITY>
95.28129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
firazyr

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000141

> <NAME>
Pixantrone dimaleate

> <DRUG_DRUGBANK_ID>
DB06193

> <DRUG_NAME>
Pixantrone

> <CAS_NUMBER>
144675-97-8

> <UNII>
P0R64C4CR9

$$$$