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Compound 384
  CheckMol                        TMF02:r0:m0
MF=C37H44N4O9S3 MW=784.96
 53 55  0  5  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    1.4060   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -1.3943   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.4996   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176    0.5229   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.6848    2.0102   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.5795   -0.4299   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.1024    2.5330   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.5461    2.9862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    0.0930   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.2644    1.5803   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.8482    2.4866   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.8134    4.4735   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.9869    3.4626   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.0922    1.0225   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.3253    5.4495   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2309    4.9964   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.3813    2.9630   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.4866    0.5229   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.0581    6.9368   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.4982    6.4837   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.6253    1.4989   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3595    7.4597   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.0196    0.9993   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    8.9470   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1583    1.9753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636   -0.4648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    9.4699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880    9.9230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911    3.4626   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.1017   -1.4176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    8.5171   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.9063    9.4234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    4.4386   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.4735    3.9855   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.6238    9.0400   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9622    7.0530   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.7625    5.9259   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.2063    5.4728   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.7858    8.0872   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.1242    6.1002   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.9013    6.9020   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3450    6.4488   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.2034    8.6100   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5418    6.6231   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    8.8541    5.7633   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9252    8.0639   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400    7.8780   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7037   10.0276   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7262    7.2157   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6209    9.1329   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3406    7.8083   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8054    9.1097   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8 01  0  1  0  0
  6  9  1  0  0  0  0
  7 10 02  0  1  0  0
  8 11 02  0  1  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14 02  0  1  0  0
 12 15 01  0  1  0  0
 13 16 02  0  1  0  0
 13 17 01  0  1  0  0
 14 18 01  0  1  0  0
 15 19 02  0  1  0  0
 16 20 01  0  1  0  0
 17 21 02  0  1  0  0
 18 22 02  0  1  0  0
 20 23 02  0  1  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34 02  0  1  0  0
 30 35 01  0  1  0  0
 32 36 02  0  1  0  0
 32 37 01  0  1  0  0
 34 38 01  0  1  0  0
 35 39 02  0  1  0  0
 36 40 01  0  1  0  0
 37 41 02  0  1  0  0
 38 42  1  0  0  0  0
 38 43 02  0  1  0  0
 40 44  1  0  0  0  0
 40 45 02  0  1  0  0
 42 46  2  0  0  0  0
 42 47  2  0  0  0  0
 42 48  1  0  0  0  0
 44 49  2  0  0  0  0
 44 50  2  0  0  0  0
 44 51  1  0  0  0  0
 10 11 01  0  1  0  0
 19 22 01  0  1  0  0
 21 23 01  0  1  0  0
 39 43 01  0  1  0  0
 41 45 01  0  1  0  0
M  CHG  1   4  -1
M  CHG  1   9   1
M  CHG  1  48  -1
M  CHG  1  51  -1
M  CHG  1  52   1
M  CHG  1  53   1
M  END

Erioglaucine

₹ 0.00 0.00

Chemical Name - Erioglaucine
Mol Weight - 746.88
Smiles - CCN(Cc1cc(S([O-])(=O)=O)ccc1)c1ccc([C+](c(cc2)ccc2N(CC)Cc2cc(S([O-])(=O)=O)ccc2)c(cccc2)c2S([O-])(=O)=O)cc1.[NH4+].[NH4+]

Property Name	Property Value
Mol Name	Erioglaucine
Molweight	746.88
Monoisotopic Mass	746.142643
Clogp	-2.5119
Clogs	-2.996
H Acceptors	11
Total Surface Area	527.54
Relative Psa	0.25719
Polar Surface Area	203.22
Druglikeness	-14.697
Mutagenic	high
Tumorigenic	low
Reproductive Effective	high
Irritant	none
Shape Index	0.45098
Molecular Flexibility	0.47174
Molecular Complexity	0.87987
Fragments	3
Non H Atoms	51
Non Ch Atoms	14
Electronegative Atoms	14
Rotatable Bonds	14
Rings Closures	5
Small Rings	5
Aromatic Rings	5
Aromatic Atoms	30
Sp3 Atoms	13
Symmetric Atoms	24
Amines	2
Aromatic Amines	2
Acidic Oxygens	3
Smiles	CCN(Cc1cc(S([O-])(=O)=O)ccc1)c1ccc([C+](c(cc2)ccc2N(CC)Cc2cc(S([O-])(=O)=O)ccc2)c(cccc2)c2S([O-])(=O)=O)cc1.[NH4+].[NH4+]
InChIKey	InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,
InChI	HMEKVHWROSNWPD-UHFFFAOYSA-N

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Erioglaucine