10126189
  -OEChem-10112215223D

 46 49  0     0  0  0  0  0  0999 V2000
    2.9767    1.8201   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -2.6823   -0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    3.1700    1.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835    1.8935   -0.9549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    0.1131   -1.2380 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3685   -1.2726    0.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -1.1021    0.7460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    0.8245   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417   -0.3074   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    1.4480   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    3.2927   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -0.7476   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    0.8453   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -1.6368   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -0.5293    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -1.6950   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    2.2871   -1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    3.8959    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -0.9829   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.6473    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -2.9528    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934   -1.9063    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -3.0544    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106   -0.8968   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    3.6950    2.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -1.4777    1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994   -1.3941    1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    3.8462   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    3.3848   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -1.7006   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -0.2740   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    2.3566   -2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    1.8113   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    3.2704   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778    3.8479    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    4.9451    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    0.2285    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -3.8682   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266   -1.9909    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -4.0322    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -0.6635   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632    3.1023    3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    3.6241    3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    4.7352    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -1.7122    2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065   -1.5589    2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 19  2  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 19  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB17062

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCC[N+]1=C(C)N(CC2=NC=CN=C2)C2=C1C(=O)C1=CC=CC=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1

> <INCHI_KEY>
OTSOOHRUMBRSHZ-UHFFFAOYSA-N

> <FORMULA>
C20H19N4O3

> <MOLECULAR_WEIGHT>
363.396

> <EXACT_MASS>
363.145166908

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000021691987948

> <JCHEM_AVERAGE_POLARIZABILITY>
38.57145960733787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-methoxyethyl)-2-methyl-4,9-dioxo-1-[(pyrazin-2-yl)methyl]-1H,4H,9H-naphtho[2,3-d]imidazol-3-ium

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-3.7216281214717455

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
0.5841040267946653

> <JCHEM_POLAR_SURFACE_AREA>
77.96000000000001

> <JCHEM_REFRACTIVITY>
109.72719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$