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Compound 26
  CheckMol                        TMF02:r0:m0
MF=C27H17Cl4N3O3 MW=573.26
 37 40  0  9  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5093   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3207    2.2758   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2735    2.2640   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6296    1.5447   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    3.7852   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2617    3.7734   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6414    4.5398   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472    4.5398   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5470    4.5280   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    6.0492   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0590    6.0492   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3678    6.8038   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.6600    8.3014   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458    8.0538   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.6646    6.6623   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.1245    9.2094   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.7095    5.5303   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1504    6.4147   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.6103    8.9617   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.6692    5.0233   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
  -10.1291    7.5703   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -11.1550    4.7757   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -11.6149    7.3227   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -12.1337    5.9313   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.8487    2.9244   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3676    1.5329   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8533    1.2853   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.4124    0.4009   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.3722   -0.1061   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.8320    2.4409   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.9313   -0.9905   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.8579   -0.3538   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -7.4170   -1.2381   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.3178    2.1933   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.8366    0.8018   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.9359   -2.6296   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5  1  0  0  0  0
  3  6 01  0  1  0  0
  4  7 02  0  1  0  0
  6  8 02  0  1  0  0
  6  9 01  0  2  0  0
  7 10  1  0  0  0  0
  8 11 01  0  1  0  0
  9 12 02  0  1  0  0
 11 13 02  0  1  0  0
 14 15  1  0  0  0  0
 15 16 02  0  1  0  0
 15 17 01  0  1  0  0
 16 18  1  0  0  0  0
 16 19 01  0  1  0  0
 17 20 02  0  1  0  0
 19 21 02  0  1  0  0
 19 22 01  0  2  0  0
 21 23 01  0  1  0  0
 22 24 02  0  1  0  0
 23 25 02  0  1  0  0
 26 27  1  0  0  0  0
 27 28 01  0  1  0  0
 27 29 02  0  1  0  0
 28 30 01  0  2  0  0
 28 31 02  0  1  0  0
 29 32 01  0  1  0  0
 30 33 02  0  1  0  0
 30 34 01  0  1  0  0
 31 35 01  0  1  0  0
 33 36 01  0  1  0  0
 34 37  1  0  0  0  0
  7  9 01  0  1  0  0
 12 13 01  0  1  0  0
 20 22 01  0  1  0  0
 24 25 01  0  1  0  0
 32 34 02  0  1  0  0
 35 36 02  0  1  0  0
M  END

Halquinol

₹ 0.00 0.00

Chemical Name - Halquinol
Mol Weight - 214.051
Smiles - Oc(c1ncccc11)ccc1Cl.Oc(c1ncccc1cc1)c1Cl.Oc(c1ncccc1c(Cl)c1)c1Cl

Property Name	Property Value
Mol Name	Halquinol
Molweight	214.051
Monoisotopic Mass	212.974818
Clogp	2.8419
Clogs	-3.498
H Acceptors	2
H Donors	1
Total Surface Area	143.81
Relative Psa	0.16737
Polar Surface Area	33.12
Druglikeness	-1.709
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Shape Index	0.53846
Molecular Complexity	0.74499
Fragments	3
Non H Atoms	13
Non Ch Atoms	4
Electronegative Atoms	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	10
Sp3 Atoms	1
Aromatic Nitrogens	1
Smiles	Oc(c1ncccc11)ccc1Cl.Oc(c1ncccc1cc1)c1Cl.Oc(c1ncccc1c(Cl)c1)c1Cl
InChIKey	InChI=1S/C9H5Cl2NO.2C9H6ClNO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;10-7-3-4-8(12)9-6(7)2-1-5-11-9;10-7-4-3-6-2-1-5-11-8(6)9(7)12/h1-4,13H;2*1-5,12H
InChI	XCQBENAYFZFNAR-UHFFFAOYSA-N

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Halquinol