11974
  -OEChem-10061700243D

 43 44  0     0  0  0  0  0  0999 V2000
   -0.7721   -0.3239   -2.9439 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -0.2457    2.9125 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -2.4817   -0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -2.4655    0.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939    2.6287    1.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    2.5064   -1.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465    3.4956   -0.5458 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    3.4397    0.5037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431   -4.1442    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -3.2956    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -3.2928   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -1.2627   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -1.2686    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -0.1773   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674   -0.1608    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -1.1346    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -1.1858   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    1.1845   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    1.1320    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    1.0496   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    1.0426    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    0.0922    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    0.0178   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    2.4635    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    2.3866   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -4.7833   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -4.7933    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269   -3.9530    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -2.7090    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -2.7106   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -3.9537   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -1.9645    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572   -2.0340   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    1.8917   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.9025    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986    0.1405    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397    0.0307   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    1.8924    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258    3.5286    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082    1.7516   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    3.3899   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726    4.2976   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    4.2191    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
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  5 39  1  0  0  0  0
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  6 40  1  0  0  0  0
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 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13548

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC=C(OCCCOC2=CC=C(C=C2Br)C(N)=N)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)

> <INCHI_KEY>
GMJFVGRUYJHMCO-UHFFFAOYSA-N

> <FORMULA>
C17H18Br2N4O2

> <MOLECULAR_WEIGHT>
470.158

> <EXACT_MASS>
467.979651134

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999225410590291

> <JCHEM_AVERAGE_POLARIZABILITY>
40.72559796398395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.898026095666667

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.809875392889893

> <JCHEM_POLAR_SURFACE_AREA>
118.20000000000002

> <JCHEM_REFRACTIVITY>
126.52940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$