Compound 17
  CheckMol                        TMF02:r0:m0
MF=C143H230N42O37S7 MW=3354.07
229236  0 10  0               999 V2000
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210211 02  0  1  0  0
M  END

2D Structure

Nisin

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Chemical Name - Nisin
Mol Weight - 3354.12
Smiles - CCC(C)C(C(N/C(/C(NC(CSCC(C(NC(C(C)SCC(C(NC(CCCCN)C(NC(C(C)SCC(C(NC(CC(N)=O)C(NC(CCSC)C(NC(CCCCN)C(NC(C(C)SCC(C(NC(Cc1cnc[nH]1)C(NC(CSC(C)C1NC(C(C)N2)=O)C(NC(CO)C(NC(C(C)CC)C(NC(Cc3cnc[nH]3)C(NC(C(C)C)

Property Name	Property Value
Mol Name	Nisin
Molweight	3354.12
Monoisotopic Mass	3351.5452
Clogp	-20.19
Clogs	-12.159
H Acceptors	79
H Donors	41
Total Surface Area	2516.5
Relative Psa	0.43774
Polar Surface Area	1390.7
Druglikeness	-13.18
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.33188
Molecular Flexibility	0.52599
Molecular Complexity	1.1239
Fragments	1
Non H Atoms	229
Non Ch Atoms	86
Electronegative Atoms	86
Stereo Centers	35
Rotatable Bonds	67
Rings Closures	8
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	10
Sp3 Atoms	109
Symmetric Atoms	3
Amides	34
Amines	4
Alkyl Amines	4
Aromatic Nitrogens	4
Basic Nitrogens	6
Acidic Oxygens	1
Smiles	CCC(C)C(C(N/C(/C(NC(CSCC(C(NC(C(C)SCC(C(NC(CCCCN)C(NC(C(C)SCC(C(NC(CC(N)=O)C(NC(CCSC)C(NC(CCCCN)C(NC(C(C)SCC(C(NC(Cc1cnc[nH]1)C(NC(CSC(C)C1NC(C(C)N2)=O)C(NC(CO)C(NC(C(C)CC)C(NC(Cc3cnc[nH]3)C(NC(C(C)C)
InChIKey	InChI=1S/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21
InChI	NVNLLIYOARQCIX-UHFFFAOYSA-N

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1 — Nisin | 2 — Nisin