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Compound 163
  CheckMol                        TMF02:r0:m0
MF=C35H38Cl2N8O4 MW=705.64
 49 55  0  7  1               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -1.4646   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.6181   -1.9961   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.9567   -2.3977   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.8426   -3.4607   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.7756   -1.0394   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -3.8623   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.6614   -4.3938   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.7678    0.0827   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -0.4134   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -2.4922   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -4.7954   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0119    1.3937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    1.0866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -2.9410   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    3.6142    2.7756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371   -4.3583   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    5.6930   -2.0433   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.0906    2.9410   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253   -4.3465   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.8978   -2.9174   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    5.6930    4.3229   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.7954    5.5513   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.1694    4.4883   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.3977    6.9332   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7718    5.8702   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.8741    7.0985   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.4765    8.4805   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789    9.7088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529    8.6458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812   11.0907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5553   10.0277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576   11.2561   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2600   12.6380   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.3623   13.8664   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.7364   12.8034   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.9647   15.2483   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   11.3388   14.1853   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.4411   15.4137   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   11.0435   16.7956   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   12.4963   17.1145   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.2876   18.1066   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   13.5947   16.1223   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6380   18.6145   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   11.2797   19.2287   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   13.9254   19.3704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2129   18.6263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9136   20.8822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5003   19.3822   -0.0000 C   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 01  0  1  0  0
  3  6  1  0  0  0  0
  4  7 02  0  1  0  0
  5  8 02  0  1  0  0
  6  9  1  0  1  0  0
  6 10  1  0  1  0  0
  6 11  1  6  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  1  0  0
 10 14  1  0  1  0  0
 11 15  1  0  0  0  0
 13 16  1  6  0  0  0
 15 17 01  0  1  0  0
 15 18 01  0  1  0  0
 16 19  1  0  0  0  0
 17 20 02  0  1  0  0
 18 21 02  0  1  0  0
 19 22  1  0  0  0  0
 22 23 02  0  1  0  0
 22 24 01  0  1  0  0
 23 25 01  0  1  0  0
 24 26 02  0  1  0  0
 25 27 02  0  1  0  0
 27 28  1  0  0  0  0
 28 29  1  0  1  0  0
 28 30  1  0  1  0  0
 29 31  1  0  1  0  0
 30 32  1  0  1  0  0
 31 33  1  0  1  0  0
 33 34  1  0  0  0  0
 34 35 02  0  1  0  0
 34 36 01  0  1  0  0
 35 37 01  0  1  0  0
 36 38 02  0  1  0  0
 37 39 02  0  1  0  0
 39 40  1  0  0  0  0
 40 41 01  0  1  0  0
 40 42 01  0  1  0  0
 41 43  2  0  0  0  0
 41 44 01  0  1  0  0
 42 45 02  0  1  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
  7  8 01  0  1  0  0
 13 14  1  0  1  0  0
 20 21 01  0  1  0  0
 26 27 01  0  1  0  0
 32 33  1  0  1  0  0
 38 39 01  0  1  0  0
 44 45 01  0  1  0  0
M  END

Itraconazole

₹ 0.00 0.00

Chemical Name - Itraconazole
Mol Weight - 705.645
Smiles - CCC(C)N(C1=O)N=CN1c(cc1)ccc1N(CC1)CCN1c(cc1)ccc1OC[C@@H]1O[C@@](Cn2ncnc2)(c(ccc(Cl)c2)c2Cl)OC1

Property Name	Property Value
Mol Name	Itraconazole
Molweight	705.645
Monoisotopic Mass	704.239306
Clogp	5.1512
Clogs	-7.305
H Acceptors	12
Total Surface Area	513.32
Relative Psa	0.19006
Polar Surface Area	100.79
Druglikeness	7.616
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.57143
Molecular Flexibility	0.41902
Molecular Complexity	0.93277
Fragments	1
Non H Atoms	49
Non Ch Atoms	14
Electronegative Atoms	14
Stereo Centers	3
Rotatable Bonds	11
Rings Closures	7
Small Rings	7
Aromatic Rings	4
Aromatic Atoms	23
Sp3 Atoms	16
Symmetric Atoms	6
Amides	1
Amines	2
Aromatic Amines	2
Aromatic Nitrogens	3
Smiles	CCC(C)N(C1=O)N=CN1c(cc1)ccc1N(CC1)CCN1c(cc1)ccc1OC[C@@H]1O[C@@](Cn2ncnc2)(c(ccc(Cl)c2)c2Cl)OC1
InChIKey	InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31
InChI	VHVPQPYKVGDNFY-KKHGCVKGSA-N

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Itraconazole