134019
  -OEChem-10051722223D

 43 45  0     0  0  0  0  0  0999 V2000
    2.6554    1.3100   -0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    1.2316    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -1.2971   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -1.3830    0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943    4.8980    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -3.4910    0.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -3.6656   -0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -0.0368   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -0.0588    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -1.2392   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -1.2824    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    1.2486   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    1.2034    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    2.5081   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    2.4805    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -2.4566   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -2.4781    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546   -2.5287   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -2.6359    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    3.7336   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    3.6929    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506   -2.2436    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752   -2.3960   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    4.8865   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -3.4197   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -3.4561    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -0.4233   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -0.5250    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200   -3.1095   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -3.1302    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183   -3.2105    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -3.2270   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.8083   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    3.7470    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097   -1.6644    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -1.6448   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571   -1.8202   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874   -1.8110    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    5.8653   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8019   -3.2833   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -4.0216   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296   -4.2108    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027   -4.2184   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  2  0  0  0  0
  5 24  1  0  0  0  0
  6 22  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 23  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
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  8 12  1  0  0  0  0
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  9 13  1  0  0  0  0
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 20 33  1  0  0  0  0
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 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06193

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$