name	sample_name	ExplPeaks	FormulasOfExplPeaks	FragmenterScore	FragmenterScore_Values	IUPACName	Identifier	InChI	InChIKey	InChIKey1	InChIKey2	MaximumTreeDepth	MolecularFormula	MonoisotopicMass	NoExplPeaks	NumberPeaksUsed	OfflineMetFusionScore	SMILES	Score	SuspectListScore	XlogP3
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C24H15F3INO2-H]+	38.995370004926606	786.0	NA	11629016	InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1	UGAKGYFHYQHBSZ-MUUNZHRXSA-N	UGAKGYFHYQHBSZ	MUUNZHRXSA	2	C29H21ClF3IN2O5	696.014	1	5	1.2381158666875687	CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I	0.8339692289920397	0.0	7.6
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C24H15F3INO2-H]+	38.995370004926606	786.0	NA	57975471	InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m0/s1	UGAKGYFHYQHBSZ-NDEPHWFRSA-N	UGAKGYFHYQHBSZ	NDEPHWFRSA	2	C29H21ClF3IN2O5	696.014	1	5	1.2381158666875687	CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I	0.8339692289920397	0.0	7.6
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C24H13IN4O3]+	25.824541635369282	1889.0	NA	136495448	InChI=1S/C33H18ClIN4O4/c34-16-9-11-20-26(13-16)38-30(42-32(20)40)28-22(18-5-1-3-7-24(18)36-28)15-23-19-6-2-4-8-25(19)37-29(23)31-39-27-14-17(35)10-12-21(27)33(41)43-31/h1-14,36-37H,15H2	RVQREVWHTCLHIO-UHFFFAOYSA-N	RVQREVWHTCLHIO	UHFFFAOYSA	2	C33H18ClIN4O4	696.006	1	5	1.1027385146088249	C1=CC=C2C(=C1)C(=C(N2)C3=NC4=C(C=CC(=C4)Cl)C(=O)O3)CC5=C(NC6=CC=CC=C65)C7=NC8=C(C=CC(=C8)I)C(=O)O7	0.6514169573475941	0.0	8.1
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C18H18N3O8S4]+	34.611881071990844	1013.0	NA	60075586	InChI=1S/C26H23N3O12S4/c1-13(24-27(6-3-7-45(36,37)38)14-8-16-17(40-12-39-16)9-15(14)41-24)4-2-5-18-22(34)28(10-19(30)31)25(43-18)21-23(35)29(11-20(32)33)26(42)44-21/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,30,31)(H,32,33)(H,36,37,38)/p-1/b4-2?,18-5?,24-13?,25-21+	HLBVTUZQHLJZEH-HMVOMVJYSA-M	HLBVTUZQHLJZEH	HMVOMVJYSA	2	C26H22N3O12S4	696.009	1	5	0.8393962480015572	CC(=C1N(C2=CC3=C(C=C2O1)OCO3)CCCS(=O)(=O)[O-])C=CC=C4C(=O)N(/C(=C\5/C(=O)N(C(=S)S5)CC(=O)O)/S4)CC(=O)O	0.6492507064752446	0.0	2.9
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C24H18Cl4N4O2-2H]+	36.438567330061	908.0	NA	91435560	InChI=1S/C30H25Cl5N4O3S/c1-38-17-36-15-25(38)30(19-4-7-21(31)8-5-19,37-28(41)42-16-29(33,34)35)20-6-11-24-23(14-20)18(13-27(40)39(24)2)3-9-22-10-12-26(32)43-22/h4-8,10-15,17H,3,9,16H2,1-2H3,(H,37,41)	ARZNJZKEQKWYPQ-UHFFFAOYSA-N	ARZNJZKEQKWYPQ	UHFFFAOYSA	2	C30H25Cl5N4O3S	696.009	1	5	0.7376705601207154	CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4CCC5=CC=C(S5)Cl)C)NC(=O)OCC(Cl)(Cl)Cl	0.6323325308090026	0.0	7.3
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C23H16BrClN2O6+H]+H+	27.426163642614476	1662.0	NA	3361077	InChI=1S/C32H23BrCl2N2O7/c33-14-36-29(43)31(34)13-22-20(25(32(31,35)30(36)44)19-10-11-23(38)18-7-2-1-6-17(18)19)8-9-21-24(22)27(40)37(26(21)39)16-5-3-4-15(12-16)28(41)42/h1-8,10-12,21-22,24-25,38H,9,13-14H2,(H,41,42)	IFNMHNLYRKYLDI-UHFFFAOYSA-N	IFNMHNLYRKYLDI	UHFFFAOYSA	2	C32H23BrCl2N2O7	696.007	1	5	0.914793720607512	C1C=C2C(CC3(C(=O)N(C(=O)C3(C2C4=CC=C(C5=CC=CC=C45)O)Cl)CBr)Cl)C6C1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O	0.6019696898682549	0.0	4.4
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C23H16BrClN2O6+H]+H+	27.426163642614476	1662.0	NA	4175995	InChI=1S/C32H23BrCl2N2O7/c33-14-36-29(43)31(34)13-22-19(24(32(31,35)30(36)44)21-9-8-15-4-1-2-7-18(15)25(21)38)10-11-20-23(22)27(40)37(26(20)39)17-6-3-5-16(12-17)28(41)42/h1-10,12,20,22-24,38H,11,13-14H2,(H,41,42)	OAPCCDGNPPDVOY-UHFFFAOYSA-N	OAPCCDGNPPDVOY	UHFFFAOYSA	2	C32H23BrCl2N2O7	696.007	1	5	0.914793720607512	C1C=C2C(CC3(C(=O)N(C(=O)C3(C2C4=C(C5=CC=CC=C5C=C4)O)Cl)CBr)Cl)C6C1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O	0.6019696898682549	0.0	4.4
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C23H16BrClN2O6+H]+H+	27.426163642614476	1662.0	NA	4453270	InChI=1S/C32H23BrCl2N2O7/c33-14-36-29(43)31(34)13-21-19(25(32(31,35)30(36)44)24-18-7-2-1-4-15(18)8-11-22(24)38)9-10-20-23(21)27(40)37(26(20)39)17-6-3-5-16(12-17)28(41)42/h1-9,11-12,20-21,23,25,38H,10,13-14H2,(H,41,42)	ALAGNPRCXUPOIF-UHFFFAOYSA-N	ALAGNPRCXUPOIF	UHFFFAOYSA	2	C32H23BrCl2N2O7	696.007	1	5	0.914793720607512	C1C=C2C(CC3(C(=O)N(C(=O)C3(C2C4=C(C=CC5=CC=CC=C54)O)Cl)CBr)Cl)C6C1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O	0.6019696898682549	0.0	4.4
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C23H16BrClN2O6+H]+H+	27.426163642614476	1662.0	NA	6647534	InChI=1S/C32H23BrCl2N2O7/c33-14-36-29(43)31(34)13-21-19(25(32(31,35)30(36)44)24-18-7-2-1-4-15(18)8-11-22(24)38)9-10-20-23(21)27(40)37(26(20)39)17-6-3-5-16(12-17)28(41)42/h1-9,11-12,20-21,23,25,38H,10,13-14H2,(H,41,42)/t20-,21+,23-,25+,31+,32-/m0/s1	ALAGNPRCXUPOIF-HAKYKWIKSA-N	ALAGNPRCXUPOIF	HAKYKWIKSA	2	C32H23BrCl2N2O7	696.007	1	5	0.914793720607512	C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC5=CC=CC=C54)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O	0.6019696898682549	0.0	4.4
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C23H16BrClN2O6+H]+H+	27.426163642614476	1662.0	NA	6647686	InChI=1S/C32H23BrCl2N2O7/c33-14-36-29(43)31(34)13-22-19(24(32(31,35)30(36)44)21-9-8-15-4-1-2-7-18(15)25(21)38)10-11-20-23(22)27(40)37(26(20)39)17-6-3-5-16(12-17)28(41)42/h1-10,12,20,22-24,38H,11,13-14H2,(H,41,42)/t20-,22+,23-,24+,31+,32-/m0/s1	OAPCCDGNPPDVOY-HOJLYTEOSA-N	OAPCCDGNPPDVOY	HOJLYTEOSA	2	C32H23BrCl2N2O7	696.007	1	5	0.914793720607512	C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C5=CC=CC=C5C=C4)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O	0.6019696898682549	0.0	4.4
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C23H16BrClN2O6+H]+H+	27.426163642614476	1662.0	NA	6647838	InChI=1S/C32H23BrCl2N2O7/c33-14-36-29(43)31(34)13-22-20(25(32(31,35)30(36)44)19-10-11-23(38)18-7-2-1-6-17(18)19)8-9-21-24(22)27(40)37(26(21)39)16-5-3-4-15(12-16)28(41)42/h1-8,10-12,21-22,24-25,38H,9,13-14H2,(H,41,42)/t21-,22+,24-,25-,31+,32-/m0/s1	IFNMHNLYRKYLDI-RODDPSAXSA-N	IFNMHNLYRKYLDI	RODDPSAXSA	2	C32H23BrCl2N2O7	696.007	1	5	0.914793720607512	C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C5=CC=CC=C45)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O	0.6019696898682549	0.0	4.4
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	11765433	InChI=1S/C31H26Br2N2O7/c1-16-2-8-20-21(14-16)28(37)31(27(20)36)25(30(39)40)24(26(42-31)17-3-9-22(32)23(33)15-17)29(38)34-18-4-6-19(7-5-18)35-10-12-41-13-11-35/h2-9,14-15,24-26H,10-13H2,1H3,(H,34,38)(H,39,40)/t24-,25-,26-,31+/m0/s1	PSIGPYLZRLKKOO-WJQRCLFPSA-N	PSIGPYLZRLKKOO	WJQRCLFPSA	2	C31H26Br2N2O7	696.011	0	5	1.711802290079345	CC1=CC2=C(C=C1)C(=O)[C@@]3(C2=O)[C@@H]([C@@H]([C@@H](O3)C4=CC(=C(C=C4)Br)Br)C(=O)NC5=CC=C(C=C5)N6CCOCC6)C(=O)O	0.6	0.0	4.4
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	101342917	InChI=1S/C31H26Br2N2O7/c1-16-2-8-20-21(14-16)28(37)31(27(20)36)25(30(39)40)24(26(42-31)17-3-9-22(32)23(33)15-17)29(38)34-18-4-6-19(7-5-18)35-10-12-41-13-11-35/h2-9,14-15,24-26H,10-13H2,1H3,(H,34,38)(H,39,40)/t24-,25-,26-,31?/m0/s1	PSIGPYLZRLKKOO-CEJCJLRISA-N	PSIGPYLZRLKKOO	CEJCJLRISA	2	C31H26Br2N2O7	696.011	0	5	1.711802290079345	CC1=CC2=C(C=C1)C(=O)C3(C2=O)[C@@H]([C@@H]([C@@H](O3)C4=CC(=C(C=C4)Br)Br)C(=O)NC5=CC=C(C=C5)N6CCOCC6)C(=O)O	0.6	0.0	4.4
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C19H13F3IN4OS+2H]+H+	24.396732139409135	2132.0	NA	58311854	InChI=1S/C25H19F6IN4O3S/c26-24(27,28)15-3-2-14(18(9-15)25(29,30)31)10-36-19-4-1-13(7-17(19)21(32)34-36)8-20-22(38)33-23(40-20)35-5-6-39-16(11-35)12-37/h1-4,7-9,16,37H,5-6,10-12H2/b20-8-/t16-/m0/s1	UNDZFJOZUREPNR-AAOXPJKVSA-N	UNDZFJOZUREPNR	AAOXPJKVSA	2	C25H19F6IN4O3S	696.013	1	5	0.9868603090760153	C1CO[C@@H](CN1C2=NC(=O)/C(=C/C3=CC4=C(C=C3)N(N=C4I)CC5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)/S2)CO	0.596154807470748	0.0	5.2
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C19H13F3IN4OS+2H]+H+	24.396732139409135	2132.0	NA	86654586	InChI=1S/C25H19F6IN4O3S/c26-24(27,28)15-3-2-14(18(9-15)25(29,30)31)10-36-19-4-1-13(7-17(19)21(32)34-36)8-20-22(38)33-23(40-20)35-5-6-39-16(11-35)12-37/h1-4,7-9,16,37H,5-6,10-12H2/t16-/m0/s1	UNDZFJOZUREPNR-INIZCTEOSA-N	UNDZFJOZUREPNR	INIZCTEOSA	2	C25H19F6IN4O3S	696.013	1	5	0.9868603090760153	C1CO[C@@H](CN1C2=NC(=O)C(=CC3=CC4=C(C=C3)N(N=C4I)CC5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)S2)CO	0.596154807470748	0.0	5.2
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C19H13F3IN4OS+2H]+H+	24.396732139409135	2132.0	NA	87322162	InChI=1S/C25H19F6IN4O3S/c26-24(27,28)15-3-2-14(18(9-15)25(29,30)31)10-36-19-4-1-13(7-17(19)21(32)34-36)8-20-22(38)33-23(40-20)35-5-6-39-16(11-35)12-37/h1-4,7-9,16,37H,5-6,10-12H2/b20-8-	UNDZFJOZUREPNR-ZBKNUEDVSA-N	UNDZFJOZUREPNR	ZBKNUEDVSA	2	C25H19F6IN4O3S	696.013	1	5	0.9868603090760153	C1COC(CN1C2=NC(=O)/C(=C/C3=CC4=C(C=C3)N(N=C4I)CC5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)/S2)CO	0.596154807470748	0.0	5.2
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C20H19BrN6O3S2-2H]+	37.278984343576035	865.0	NA	43947966	InChI=1S/C24H25BrN8O4S4/c1-4-38-24-31-29-22(40-24)27-20(34)14-39-23-30-28-19(33(23)17-9-7-16(25)8-10-17)13-26-21(35)15-5-11-18(12-6-15)41(36,37)32(2)3/h5-12H,4,13-14H2,1-3H3,(H,26,35)(H,27,29,34)	RECQKZVOVKJJHM-UHFFFAOYSA-N	RECQKZVOVKJJHM	UHFFFAOYSA	2	C24H25BrN8O4S4	696.006	1	5	0.5605473962727897	CCSC1=NN=C(S1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)CNC(=O)C4=CC=C(C=C4)S(=O)(=O)N(C)C	0.5788701710887454	0.0	3.5
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C19H12BrClF3N5O3+2H]+H+	22.026022643576233	2650.0	NA	58507307	InChI=1S/C26H18BrCl2F3N8O3/c1-12-6-13(28)7-16(24(41)33-2)21(12)35-25(42)20-8-14(36-40(20)23-18(29)4-3-5-34-23)11-39-37-19-10-15(43-26(30,31)32)9-17(27)22(19)38-39/h3-10H,11H2,1-2H3,(H,33,41)(H,35,42)	LJOFHMMWQGCRLH-UHFFFAOYSA-N	LJOFHMMWQGCRLH	UHFFFAOYSA	2	C26H18BrCl2F3N8O3	696.001	1	5	0.8986826906114412	CC1=C(C(=CC(=C1)Cl)C(=O)NC)NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)CN4N=C5C=C(C=C(C5=N4)Br)OC(F)(F)F	0.5409300110817962	0.0	7.0
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C19H12BrClF3N5O3+2H]+H+	22.026022643576233	2650.0	NA	58507418	InChI=1S/C26H18BrCl2F3N8O3/c1-12-6-13(28)7-16(24(41)33-2)21(12)35-25(42)20-8-14(37-40(20)23-18(29)4-3-5-34-23)11-39-19-10-15(43-26(30,31)32)9-17(27)22(19)36-38-39/h3-10H,11H2,1-2H3,(H,33,41)(H,35,42)	QPSGUXLTRXDQBZ-UHFFFAOYSA-N	QPSGUXLTRXDQBZ	UHFFFAOYSA	2	C26H18BrCl2F3N8O3	696.001	1	5	0.8986826906114412	CC1=C(C(=CC(=C1)Cl)C(=O)NC)NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)CN4C5=CC(=CC(=C5N=N4)Br)OC(F)(F)F	0.5409300110817962	0.0	6.5
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C20H12N4O10S2]+	28.522666498480845	1529.0	NA	136145667	InChI=1S/C28H20N4O14S2/c33-17-9-19(27(37)38)25(21(35)11-17)31-29-15-5-3-13(23(7-15)47(41,42)43)1-2-14-4-6-16(8-24(14)48(44,45)46)30-32-26-20(28(39)40)10-18(34)12-22(26)36/h1-12,33-36H,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)/p-4/b2-1+,31-29?,32-30?	LWQNXPPXZNGPSL-QJBXUYTKSA-J	LWQNXPPXZNGPSL	QJBXUYTKSA	2	C28H16N4O14S2	696.01	1	5	0.5568182916026039	C1=CC(=C(C=C1N=NC2=C(C=C(C=C2C(=O)[O-])O)O)S(=O)(=O)[O-])/C=C/C3=C(C=C(C=C3)N=NC4=C(C=C(C=C4C(=O)[O-])O)O)S(=O)(=O)[O-]	0.4877440396570582	0.0	4.0
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C16H7F7N5O4S2+H]+H+	26.626507594244412	1770.0	NA	3637833	InChI=1S/C24H12F8N6O6S2/c25-21(26,17(39)35-19-33-15(9-45-19)11-1-5-13(6-2-11)37(41)42)23(29,30)24(31,32)22(27,28)18(40)36-20-34-16(10-46-20)12-3-7-14(8-4-12)38(43)44/h1-10H,(H,33,35,39)(H,34,36,40)	NZFLQUTVLNHBKH-UHFFFAOYSA-N	NZFLQUTVLNHBKH	UHFFFAOYSA	2	C24H12F8N6O6S2	696.013	1	5	0.5498593623810616	C1=CC(=CC=C1C2=CSC(=N2)NC(=O)C(C(C(C(C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)[N+](=O)[O-])(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-]	0.46585478820190873	0.0	6.4
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C18H6F13O4-H]+	27.34894600110002	1672.0	NA	130220060	InChI=1S/C22H7F19O4/c1-16(23,14(42)44-12-8(19(30,31)32)2-6(17(24,25)26)3-9(12)20(33,34)35)15(43)45-13-10(21(36,37)38)4-7(18(27,28)29)5-11(13)22(39,40)41/h2-5H,1H3	LTKADULOUWVPLY-UHFFFAOYSA-N	LTKADULOUWVPLY	UHFFFAOYSA	2	C22H7F19O4	696.004	1	5	0.5212255803013586	CC(C(=O)OC1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(=O)OC2=C(C=C(C=C2C(F)(F)F)C(F)(F)F)C(F)(F)F)F	0.4632289295996166	0.0	9.2
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	126165549	InChI=1S/C27H23Cl2IN4O6/c1-3-11-39-18-9-7-17(8-10-18)32-26(36)27(37)34-31-14-16-12-20(30)25(22(13-16)38-2)40-15-23(35)33-21-6-4-5-19(28)24(21)29/h3-10,12-14H,1,11,15H2,2H3,(H,32,36)(H,33,35)(H,34,37)/b31-14-	ZXLNXUCVAASAPK-AQLQTECXSA-N	ZXLNXUCVAASAPK	AQLQTECXSA	2	C27H23Cl2IN4O6	696.004	0	5	1.307330104532357	COC1=C(C(=CC(=C1)/C=N\NC(=O)C(=O)NC2=CC=C(C=C2)OCC=C)I)OCC(=O)NC3=C(C(=CC=C3)Cl)Cl	0.458229357014738	0.0	5.8
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	126176306	InChI=1S/C27H23Cl2IN4O6/c1-3-8-39-21-6-4-19(5-7-21)33-26(36)27(37)34-31-14-16-9-22(30)25(23(10-16)38-2)40-15-24(35)32-20-12-17(28)11-18(29)13-20/h3-7,9-14H,1,8,15H2,2H3,(H,32,35)(H,33,36)(H,34,37)/b31-14-	SMKIBWKYPXGHKO-AQLQTECXSA-N	SMKIBWKYPXGHKO	AQLQTECXSA	2	C27H23Cl2IN4O6	696.004	0	5	1.307330104532357	COC1=C(C(=CC(=C1)/C=N\NC(=O)C(=O)NC2=CC=C(C=C2)OCC=C)I)OCC(=O)NC3=CC(=CC(=C3)Cl)Cl	0.458229357014738	0.0	5.8
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	126181880	InChI=1S/C27H23Cl2IN4O6/c1-3-10-39-19-7-4-17(5-8-19)33-26(36)27(37)34-31-14-16-11-22(30)25(23(12-16)38-2)40-15-24(35)32-18-6-9-20(28)21(29)13-18/h3-9,11-14H,1,10,15H2,2H3,(H,32,35)(H,33,36)(H,34,37)/b31-14-	SSCCUYZRXCBWLY-AQLQTECXSA-N	SSCCUYZRXCBWLY	AQLQTECXSA	2	C27H23Cl2IN4O6	696.004	0	5	1.307330104532357	COC1=C(C(=CC(=C1)/C=N\NC(=O)C(=O)NC2=CC=C(C=C2)OCC=C)I)OCC(=O)NC3=CC(=C(C=C3)Cl)Cl	0.458229357014738	0.0	5.8
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	87782314	InChI=1S/C26H26BrCl3F2N4O5/c27-2-1-17(28)26(37)36-23-11-16-21(14-24(23)41-10-9-40-8-7-39-6-5-38-4-3-31)33-15-34-25(16)35-22-13-19(30)18(29)12-20(22)32/h1,11-15H,2-10H2,(H,36,37)(H,33,34,35)	SPWMUOZGHAICCT-UHFFFAOYSA-N	SPWMUOZGHAICCT	UHFFFAOYSA	2	C26H26BrCl3F2N4O5	696.012	0	5	1.269389292157495	C1=C2C(=CC(=C1NC(=O)C(=CCBr)Cl)OCCOCCOCCOCCF)N=CN=C2NC3=CC(=C(C=C3F)Cl)Cl	0.44493080755207653	0.0	5.7
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	101128374	InChI=1S/C31H26Br2N2O7/c1-17(35-30(38)19-11-7-8-12-20(19)31(35)39)29(37)34-14-13-21-24(26(33)28(41-3)27(40-2)25(21)32)22(34)15-23(36)42-16-18-9-5-4-6-10-18/h4-14,17,22H,15-16H2,1-3H3/t17-,22?/m0/s1	VQVDNJOOJNFASR-LBOXEOMUSA-N	VQVDNJOOJNFASR	LBOXEOMUSA	2	C31H26Br2N2O7	696.011	0	5	1.2645302589413787	C[C@@H](C(=O)N1C=CC2=C(C1CC(=O)OCC3=CC=CC=C3)C(=C(C(=C2Br)OC)OC)Br)N4C(=O)C5=CC=CC=C5C4=O	0.44322767866472434	0.0	5.1
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	532.0_177.2	532.0:[C25H24BrS4]+H+	34.12498017434725	1044.0	NA	89025980	InChI=1S/C29H27BrF6S4/c1-4-5-6-7-8-17-9-10-20(39-17)21-11-12-22(40-21)23-13-18(15(2)37-23)25-26(19-14-24(30)38-16(19)3)28(33,34)29(35,36)27(25,31)32/h9-11,13-14,22H,4-8,12H2,1-3H3	ZEBFTVLZNBIYSW-UHFFFAOYSA-N	ZEBFTVLZNBIYSW	UHFFFAOYSA	2	C29H27BrF6S4	696.008	1	5	0.2413568479140241	CCCCCCC1=CC=C(S1)C2=CCC(S2)C3=CC(=C(S3)C)C4=C(C(C(C4(F)F)(F)F)(F)F)C5=C(SC(=C5)Br)C	0.43463880286761203	0.0	11.1
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	125955837	InChI=1S/C26H26Br2N4O9/c1-4-39-25(36)22-13(2)30-26(37)31-23(22)15-5-6-18(19(9-15)38-3)40-11-20(33)32-29-10-14-7-16(27)24(17(28)8-14)41-12-21(34)35/h5-10,23H,4,11-12H2,1-3H3,(H,32,33)(H,34,35)(H2,30,31,37)/b29-10-/t23-/m1/s1	DQFLPEODZYFARR-FCTGYDDRSA-N	DQFLPEODZYFARR	FCTGYDDRSA	2	C26H26Br2N4O9	696.007	0	5	1.1632101079467916	CCOC(=O)C1=C(NC(=O)N[C@@H]1C2=CC(=C(C=C2)OCC(=O)N/N=C\C3=CC(=C(C(=C3)Br)OCC(=O)O)Br)OC)C	0.40771417868340676	0.0	3.2
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	125955842	InChI=1S/C26H26Br2N4O9/c1-4-39-25(36)22-13(2)30-26(37)31-23(22)15-5-6-18(19(9-15)38-3)40-11-20(33)32-29-10-14-7-16(27)24(17(28)8-14)41-12-21(34)35/h5-10,23H,4,11-12H2,1-3H3,(H,32,33)(H,34,35)(H2,30,31,37)/b29-10-/t23-/m0/s1	DQFLPEODZYFARR-OPUWONHNSA-N	DQFLPEODZYFARR	OPUWONHNSA	2	C26H26Br2N4O9	696.007	0	5	1.1632101079467916	CCOC(=O)C1=C(NC(=O)N[C@H]1C2=CC(=C(C=C2)OCC(=O)N/N=C\C3=CC(=C(C(=C3)Br)OCC(=O)O)Br)OC)C	0.40771417868340676	0.0	3.2
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	16449005	InChI=1S/C30H24Cl4N2O7S/c1-2-42-30(41)19-15-10-6-7-11-17(15)44-26(19)35-18(37)13-43-29(40)16(12-14-8-4-3-5-9-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-5,8-9,16H,2,6-7,10-13H2,1H3,(H,35,37)	JGOOVQQFXJBBRX-UHFFFAOYSA-N	JGOOVQQFXJBBRX	UHFFFAOYSA	2	C30H24Cl4N2O7S	696.006	0	5	1.1237965920678823	CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)COC(=O)C(CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl	0.39389943520257553	0.0	8.2
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	99656313	InChI=1S/C30H24Cl4N2O7S/c1-2-42-30(41)19-15-10-6-7-11-17(15)44-26(19)35-18(37)13-43-29(40)16(12-14-8-4-3-5-9-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-5,8-9,16H,2,6-7,10-13H2,1H3,(H,35,37)/t16-/m1/s1	JGOOVQQFXJBBRX-MRXNPFEDSA-N	JGOOVQQFXJBBRX	MRXNPFEDSA	2	C30H24Cl4N2O7S	696.006	0	5	1.1237965920678823	CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)COC(=O)[C@@H](CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl	0.39389943520257553	0.0	8.2
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	99656317	InChI=1S/C30H24Cl4N2O7S/c1-2-42-30(41)19-15-10-6-7-11-17(15)44-26(19)35-18(37)13-43-29(40)16(12-14-8-4-3-5-9-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-5,8-9,16H,2,6-7,10-13H2,1H3,(H,35,37)/t16-/m0/s1	JGOOVQQFXJBBRX-INIZCTEOSA-N	JGOOVQQFXJBBRX	INIZCTEOSA	2	C30H24Cl4N2O7S	696.006	0	5	1.1237965920678823	CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)COC(=O)[C@H](CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl	0.39389943520257553	0.0	8.2
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	126294797	InChI=1S/C33H22Br2N4O4/c1-2-41-27-16-23(29(34)30(35)31(27)42-19-22-11-4-3-10-21(22)17-36)18-37-39-32(28-15-20-9-5-8-14-26(20)43-28)38-25-13-7-6-12-24(25)33(39)40/h3-16,18H,2,19H2,1H3	ILIQKMCYYHSUQW-UHFFFAOYSA-N	ILIQKMCYYHSUQW	UHFFFAOYSA	2	C33H22Br2N4O4	696.001	0	5	1.119102897043988	CCOC1=C(C(=C(C(=C1)C=NN2C(=NC3=CC=CC=C3C2=O)C4=CC5=CC=CC=C5O4)Br)Br)OCC6=CC=CC=C6C#N	0.39225425863594876	0.0	7.8
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	126307078	InChI=1S/C33H22Br2N4O4/c1-2-41-29-14-20(13-26(35)31(29)42-19-22-8-4-3-7-21(22)17-36)18-37-39-32(38-27-10-6-5-9-25(27)33(39)40)30-16-23-15-24(34)11-12-28(23)43-30/h3-16,18H,2,19H2,1H3	BBFCGZVZQKHQQD-UHFFFAOYSA-N	BBFCGZVZQKHQQD	UHFFFAOYSA	2	C33H22Br2N4O4	696.001	0	5	1.119102897043988	CCOC1=C(C(=CC(=C1)C=NN2C(=NC3=CC=CC=C3C2=O)C4=CC5=C(O4)C=CC(=C5)Br)Br)OCC6=CC=CC=C6C#N	0.39225425863594876	0.0	7.8
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	126313793	InChI=1S/C33H22Br2N4O4/c1-2-41-29-15-23(26(35)16-30(29)42-19-21-8-4-3-7-20(21)17-36)18-37-39-32(38-27-10-6-5-9-25(27)33(39)40)31-14-22-13-24(34)11-12-28(22)43-31/h3-16,18H,2,19H2,1H3	VSUOQZWIOWRAPF-UHFFFAOYSA-N	VSUOQZWIOWRAPF	UHFFFAOYSA	2	C33H22Br2N4O4	696.001	0	5	1.119102897043988	CCOC1=C(C=C(C(=C1)C=NN2C(=NC3=CC=CC=C3C2=O)C4=CC5=C(O4)C=CC(=C5)Br)Br)OCC6=CC=CC=C6C#N	0.39225425863594876	0.0	7.8
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	71529242	InChI=1S/C26H26I2N4O3/c1-34-23-13-19(3-5-22(23)35-11-8-16-6-9-29-10-7-16)32-15-18-14-30-25(31-24(18)26(32)33)17-2-4-20(27)21(28)12-17/h2-5,12-14,16,29H,6-11,15H2,1H3	CKVDHBQJPYMTPG-UHFFFAOYSA-N	CKVDHBQJPYMTPG	UHFFFAOYSA	2	C26H26I2N4O3	696.009	0	5	1.0773004003812399	COC1=C(C=CC(=C1)N2CC3=CN=C(N=C3C2=O)C4=CC(=C(C=C4)I)I)OCCC5CCNCC5	0.3776021588327137	0.0	4.7
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	89387218	InChI=1S/C26H26I2N4O3/c1-32(2)24(29)18-6-8-19(9-7-18)25(33)31-23-21(12-17(15-28)13-22(23)35-3)26(34)30-20-10-4-16(14-27)5-11-20/h4-13,29H,14-15H2,1-3H3,(H,30,34)(H,31,33)	CYLGFSGESQVPRL-UHFFFAOYSA-N	CYLGFSGESQVPRL	UHFFFAOYSA	2	C26H26I2N4O3	696.009	0	5	1.0720375753098432	CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2C(=O)NC3=CC=C(C=C3)CI)CI)OC	0.3757574977634195	0.0	5.7
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	16449006	InChI=1S/C30H24Cl4N2O7S/c1-13-8-9-15-17(10-13)44-26(19(15)30(41)42-2)35-18(37)12-43-29(40)16(11-14-6-4-3-5-7-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-7,13,16H,8-12H2,1-2H3,(H,35,37)	BBWKPJHTDIIOPM-UHFFFAOYSA-N	BBWKPJHTDIIOPM	UHFFFAOYSA	2	C30H24Cl4N2O7S	696.006	0	5	1.0103547844963272	CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)COC(=O)C(CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl	0.3541372004296695	0.0	8.3
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	99656319	InChI=1S/C30H24Cl4N2O7S/c1-13-8-9-15-17(10-13)44-26(19(15)30(41)42-2)35-18(37)12-43-29(40)16(11-14-6-4-3-5-7-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-7,13,16H,8-12H2,1-2H3,(H,35,37)/t13-,16-/m1/s1	BBWKPJHTDIIOPM-CZUORRHYSA-N	BBWKPJHTDIIOPM	CZUORRHYSA	2	C30H24Cl4N2O7S	696.006	0	5	1.0103547844963272	C[C@@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)COC(=O)[C@@H](CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl	0.3541372004296695	0.0	8.3
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	99656320	InChI=1S/C30H24Cl4N2O7S/c1-13-8-9-15-17(10-13)44-26(19(15)30(41)42-2)35-18(37)12-43-29(40)16(11-14-6-4-3-5-7-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-7,13,16H,8-12H2,1-2H3,(H,35,37)/t13-,16+/m0/s1	BBWKPJHTDIIOPM-XJKSGUPXSA-N	BBWKPJHTDIIOPM	XJKSGUPXSA	2	C30H24Cl4N2O7S	696.006	0	5	1.0103547844963272	C[C@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)COC(=O)[C@@H](CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl	0.3541372004296695	0.0	8.3
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	99656321	InChI=1S/C30H24Cl4N2O7S/c1-13-8-9-15-17(10-13)44-26(19(15)30(41)42-2)35-18(37)12-43-29(40)16(11-14-6-4-3-5-7-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-7,13,16H,8-12H2,1-2H3,(H,35,37)/t13-,16+/m1/s1	BBWKPJHTDIIOPM-CJNGLKHVSA-N	BBWKPJHTDIIOPM	CJNGLKHVSA	2	C30H24Cl4N2O7S	696.006	0	5	1.0103547844963272	C[C@@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)COC(=O)[C@H](CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl	0.3541372004296695	0.0	8.3
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	99656322	InChI=1S/C30H24Cl4N2O7S/c1-13-8-9-15-17(10-13)44-26(19(15)30(41)42-2)35-18(37)12-43-29(40)16(11-14-6-4-3-5-7-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-7,13,16H,8-12H2,1-2H3,(H,35,37)/t13-,16-/m0/s1	BBWKPJHTDIIOPM-BBRMVZONSA-N	BBWKPJHTDIIOPM	BBRMVZONSA	2	C30H24Cl4N2O7S	696.006	0	5	1.0103547844963272	C[C@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)COC(=O)[C@H](CC3=CC=CC=C3)N4C(=O)C5=C(C4=O)C(=C(C(=C5Cl)Cl)Cl)Cl	0.3541372004296695	0.0	8.3
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	10240382	InChI=1S/C31H26BrIN2O4/c32-28-18-25(29(36)34-17-16-21-6-10-24(11-7-21)23-4-2-1-3-5-23)12-13-26(28)20-35(30(37)31(38)39)19-22-8-14-27(33)15-9-22/h1-15,18H,16-17,19-20H2,(H,34,36)(H,38,39)	UGXVXUGRQMNZST-UHFFFAOYSA-N	UGXVXUGRQMNZST	UHFFFAOYSA	2	C31H26BrIN2O4	696.012	0	5	0.9917473406072306	C1=CC=C(C=C1)C2=CC=C(C=C2)CCNC(=O)C3=CC(=C(C=C3)CN(CC4=CC=C(C=C4)I)C(=O)C(=O)O)Br	0.34761514680340616	0.0	6.9
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	67187309	InChI=1S/C31H26BrIN2O4/c32-27-18-24(29(36)34-17-16-21-10-12-23(13-11-21)22-6-2-1-3-7-22)14-15-25(27)19-35(30(37)31(38)39)20-26-8-4-5-9-28(26)33/h1-15,18H,16-17,19-20H2,(H,34,36)(H,38,39)	VBKNXDRTTDNKNN-UHFFFAOYSA-N	VBKNXDRTTDNKNN	UHFFFAOYSA	2	C31H26BrIN2O4	696.012	0	5	0.9917473406072306	C1=CC=C(C=C1)C2=CC=C(C=C2)CCNC(=O)C3=CC(=C(C=C3)CN(CC4=CC=CC=C4I)C(=O)C(=O)O)Br	0.34761514680340616	0.0	6.9
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	57396985	InChI=1S/C31H26Br2N2O7/c1-39-25-15-19(16-26(40-2)28(25)41-3)29(36)42-27-20(14-23(32)17-24(27)33)18-34-35-30(37)31(38,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-18,38H,1-3H3,(H,35,37)/b34-18+	RVOZNPVXIRMODT-FABQOPTDSA-N	RVOZNPVXIRMODT	FABQOPTDSA	2	C31H26Br2N2O7	696.011	0	5	0.9801977561530815	COC1=CC(=CC(=C1OC)OC)C(=O)OC2=C(C=C(C=C2/C=N/NC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)Br)Br	0.34356692773473774	0.0	6.4
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	123971066	InChI=1S/C18H36O12Si9/c31-23-33-25-35-26-36-28-38-30-39(18-7-3-14(4-8-18)20-10-16-12-22-16)29-37-27-34-24-32-17-5-1-13(2-6-17)19-9-15-11-21-15/h1-8,15-16,39H,9-12,32-38H2,31H3	YMHOIKXAIMEJIU-UHFFFAOYSA-N	YMHOIKXAIMEJIU	UHFFFAOYSA	2	C18H36O12Si9	696.013	0	5	0.9629679939713275	C1C(O1)COC2=CC=C(C=C2)[SiH2]O[SiH2]O[SiH2]O[SiH](C3=CC=C(C=C3)OCC4CO4)O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH3]	0.3375277622487673	0.0	NA
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	23570145	InChI=1S/C21H26Cl6N8O6/c1-17(2,7-28-13(38)18(3,4)30-9(36)11-32-34-15(40-11)20(22,23)24)8-29-14(39)19(5,6)31-10(37)12-33-35-16(41-12)21(25,26)27/h7-8H2,1-6H3,(H,28,38)(H,29,39)(H,30,36)(H,31,37)	YLRAOUYDIKQQFJ-UHFFFAOYSA-N	YLRAOUYDIKQQFJ	UHFFFAOYSA	2	C21H26Cl6N8O6	696.011	0	5	0.9535343637760305	CC(C)(CNC(=O)C(C)(C)NC(=O)C1=NN=C(O1)C(Cl)(Cl)Cl)CNC(=O)C(C)(C)NC(=O)C2=NN=C(O2)C(Cl)(Cl)Cl	0.33422120158461727	0.0	2.9
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	91181117	InChI=1S/C31H26BrIN2O4/c32-29-18-26(31(38)34-17-16-22-6-10-25(11-7-22)24-4-2-1-3-5-24)12-13-27(29)20-35(39-30(37)21-36)19-23-8-14-28(33)15-9-23/h1-15,18,21H,16-17,19-20H2,(H,34,38)	AVUMUFLJPLKNHH-UHFFFAOYSA-N	AVUMUFLJPLKNHH	UHFFFAOYSA	2	C31H26BrIN2O4	696.012	0	5	0.9109395428032485	C1=CC=C(C=C1)C2=CC=C(C=C2)CCNC(=O)C3=CC(=C(C=C3)CN(CC4=CC=C(C=C4)I)OC(=O)C=O)Br	0.3192913859559184	0.0	7.4
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	91547147	InChI=1S/C31H26BrIN2O4/c32-28-18-25(31(38)34-17-16-22-10-12-24(13-11-22)23-6-2-1-3-7-23)14-15-26(28)19-35(39-30(37)21-36)20-27-8-4-5-9-29(27)33/h1-15,18,21H,16-17,19-20H2,(H,34,38)	XWROLQCLJRYRRA-UHFFFAOYSA-N	XWROLQCLJRYRRA	UHFFFAOYSA	2	C31H26BrIN2O4	696.012	0	5	0.9109395428032485	C1=CC=C(C=C1)C2=CC=C(C=C2)CCNC(=O)C3=CC(=C(C=C3)CN(CC4=CC=CC=C4I)OC(=O)C=O)Br	0.3192913859559184	0.0	7.4
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	126102392	InChI=1S/C31H22FIN2O4S2/c1-38-26-15-20(14-25(33)28(26)39-18-19-6-3-2-4-7-19)16-27-30(37)35(31(40)41-27)24-9-5-8-21(17-24)29(36)34-23-12-10-22(32)11-13-23/h2-17H,18H2,1H3,(H,34,36)/b27-16+	JJAZHJBIBZTERG-JVWAILMASA-N	JJAZHJBIBZTERG	JVWAILMASA	2	C31H22FIN2O4S2	696.005	0	5	0.9100181562982479	COC1=C(C(=CC(=C1)/C=C/2\C(=O)N(C(=S)S2)C3=CC=CC(=C3)C(=O)NC4=CC=C(C=C4)F)I)OCC5=CC=CC=C5	0.31896843282856	0.0	7.6
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	126324487	InChI=1S/C31H27Br2ClN4O3/c1-2-40-26-14-22(27(33)28(34)29(26)41-18-21-11-7-6-10-20(21)16-35)17-36-38-30(19-8-4-3-5-9-19)37-25-13-12-23(32)15-24(25)31(38)39/h6-7,10-15,17,19H,2-5,8-9,18H2,1H3	VSNGYBXHKGHOGO-UHFFFAOYSA-N	VSNGYBXHKGHOGO	UHFFFAOYSA	2	C31H27Br2ClN4O3	696.014	0	5	0.8844565359998953	CCOC1=C(C(=C(C(=C1)C=NN2C(=NC3=C(C2=O)C=C(C=C3)Br)C4CCCCC4)Br)Cl)OCC5=CC=CC=C5C#N	0.31000888635061913	0.0	8.1
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	89946248	InChI=1S/C26H26I2N4O3/c1-16-19(6-5-9-29-16)17-7-8-22-20(10-17)26(15-33-13-23(31-26)32(27)28)21-11-18(12-30-24(21)35-22)34-14-25(2,3)4/h5-12H,13-15H2,1-4H3/t26-/m0/s1	UUFNLNWQGWINOO-SANMLTNESA-N	UUFNLNWQGWINOO	SANMLTNESA	2	C26H26I2N4O3	696.009	0	5	0.8677523868138328	CC1=C(C=CC=N1)C2=CC3=C(C=C2)OC4=NC=C(C=C4[C@]35COCC(=N5)N(I)I)OCC(C)(C)C	0.30415395230261466	0.0	5.1
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	125937452	InChI=1S/C29H27Cl2IN2O4S/c1-3-36-13-12-34-28(35)26(39-29(34)33-21-8-6-5-7-9-21)17-20-15-24(32)27(25(16-20)37-4-2)38-18-19-10-11-22(30)23(31)14-19/h5-11,14-17H,3-4,12-13,18H2,1-2H3/b26-17-,33-29?	ZJTVXVIRKQBBGB-FHEXUPPKSA-N	ZJTVXVIRKQBBGB	FHEXUPPKSA	2	C29H27Cl2IN2O4S	696.011	0	5	0.8541897099081724	CCOCCN1C(=O)/C(=C/C2=CC(=C(C(=C2)I)OCC3=CC(=C(C=C3)Cl)Cl)OCC)/SC1=NC4=CC=CC=C4	0.2994001286919341	0.0	8.1
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	58798897	InChI=1S/C25H30I2O7/c1-24(2)31-19-14(26)10-16(18(28)22(19)33-24)30-21-17(29-12-13-8-6-5-7-9-13)11-15(27)20-23(21)34-25(3,4)32-20/h5-11,16-23,28H,12H2,1-4H3/t16?,17?,18-,19?,20?,21-,22?,23?/m1/s1	YHRHGNACTLNQGN-MSVSSSNLSA-N	YHRHGNACTLNQGN	MSVSSSNLSA	2	C25H30I2O7	696.008	0	5	0.8483004415983211	CC1(OC2[C@@H](C(C=C(C2O1)I)O[C@@H]3C(C=C(C4C3OC(O4)(C)C)I)OCC5=CC=CC=C5)O)C	0.2973358944013333	0.0	2.4
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	89252845	InChI=1S/C30H23BrCl2N6O3S/c1-15-21(31)26(42-3)23(33)25(22(15)32)37-29(40)18-13-43-27-24(18)34-14-35-28(27)38-30-36-19-6-4-5-7-20(19)39(30)12-16-8-10-17(41-2)11-9-16/h4-11,13-14H,12H2,1-3H3,(H,37,40)(H,34,35,36,38)	DZJHAKPJINEMOQ-UHFFFAOYSA-N	DZJHAKPJINEMOQ	UHFFFAOYSA	2	C30H23BrCl2N6O3S	696.011	0	5	0.8479690479112307	CC1=C(C(=C(C(=C1Br)OC)Cl)NC(=O)C2=CSC3=C2N=CN=C3NC4=NC5=CC=CC=C5N4CC6=CC=C(C=C6)OC)Cl	0.29721973833973286	0.0	7.7
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	54040334	InChI=1S/C29H24Cl3N2O8PS/c1-19(40-43(37,41-21-13-7-3-8-14-21)42-22-15-9-4-10-16-22)25(28(36)39-18-29(30,31)32)34-26(35)24-27(34)44-23(33-24)17-38-20-11-5-2-6-12-20/h2-16,24,27H,17-18H2,1H3	LLWCQBOWHOEEKV-UHFFFAOYSA-N	LLWCQBOWHOEEKV	UHFFFAOYSA	2	C29H24Cl3N2O8PS	696.006	0	5	0.802287615875444	CC(=C(C(=O)OCC(Cl)(Cl)Cl)N1C2C(C1=O)N=C(S2)COC3=CC=CC=C3)OP(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5	0.2812080415565713	0.0	7.2
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	125938218	InChI=1S/C29H27Cl2IN2O4S/c1-3-37-25-16-20(15-24(32)27(25)38-18-19-10-11-22(30)23(31)14-19)17-26-28(35)34(12-7-13-36-2)29(39-26)33-21-8-5-4-6-9-21/h4-6,8-11,14-17H,3,7,12-13,18H2,1-2H3/b26-17-,33-29?	KWLWCFSWZNZHMV-FHEXUPPKSA-N	KWLWCFSWZNZHMV	FHEXUPPKSA	2	C29H27Cl2IN2O4S	696.011	0	5	0.7890009666196232	CCOC1=C(C(=CC(=C1)/C=C\2/C(=O)N(C(=NC3=CC=CC=C3)S2)CCCOC)I)OCC4=CC(=C(C=C4)Cl)Cl	0.27655096778134985	0.0	8.1
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	125947328	InChI=1S/C29H27Cl2IN2O4S/c1-3-37-25-15-19(14-24(32)27(25)38-18-20-10-11-21(30)17-23(20)31)16-26-28(35)34(12-7-13-36-2)29(39-26)33-22-8-5-4-6-9-22/h4-6,8-11,14-17H,3,7,12-13,18H2,1-2H3/b26-16-,33-29?	UUFVCPOBZUXMMD-IDLIYIPCSA-N	UUFVCPOBZUXMMD	IDLIYIPCSA	2	C29H27Cl2IN2O4S	696.011	0	5	0.7890009666196232	CCOC1=C(C(=CC(=C1)/C=C\2/C(=O)N(C(=NC3=CC=CC=C3)S2)CCCOC)I)OCC4=C(C=C(C=C4)Cl)Cl	0.27655096778134985	0.0	8.1
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	135750302	InChI=1S/C33H22Br2N4O4/c34-22-7-3-20(4-8-22)26-16-28(38-32(42)36-26)24-14-18(1-11-30(24)40)13-19-2-12-31(41)25(15-19)29-17-27(37-33(43)39-29)21-5-9-23(35)10-6-21/h1-12,14-17,40-41H,13H2,(H,36,38,42)(H,37,39,43)	XANFYWNVUJNWQZ-UHFFFAOYSA-N	XANFYWNVUJNWQZ	UHFFFAOYSA	2	C33H22Br2N4O4	696.001	0	5	0.7618843965781982	C1=CC(=CC=C1C2=NC(=O)NC(=C2)C3=C(C=CC(=C3)CC4=CC(=C(C=C4)O)C5=CC(=NC(=O)N5)C6=CC=C(C=C6)Br)O)Br	0.2670463993395698	0.0	6.5
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	125539833	InChI=1S/C35H26Br2N2O2S/c1-22-10-14-27(15-11-22)38-35-39(28-16-12-23(2)13-17-28)34(40)32(42-35)20-24-18-30(36)33(31(37)19-24)41-21-26-8-5-7-25-6-3-4-9-29(25)26/h3-20H,21H2,1-2H3/b32-20-,38-35?	DQZCNSLAXAMUAG-WNKGWOGASA-N	DQZCNSLAXAMUAG	WNKGWOGASA	2	C35H26Br2N2O2S	696.008	0	5	0.7534971270591313	CC1=CC=C(C=C1)N=C2N(C(=O)/C(=C/C3=CC(=C(C(=C3)Br)OCC4=CC=CC5=CC=CC=C54)Br)/S2)C6=CC=C(C=C6)C	0.26410659622059696	0.0	10.6
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	46852587	InChI=1S/C28H30Br2N2O7S/c1-5-31(6-2)40(35,36)25-17-21(13-14-24(25)37-4)39-27-22(29)15-20(16-23(27)30)32(18-26(33)38-7-3)28(34)19-11-9-8-10-12-19/h8-17H,5-7,18H2,1-4H3	ZFUBYZJORYNXRJ-UHFFFAOYSA-N	ZFUBYZJORYNXRJ	UHFFFAOYSA	2	C28H30Br2N2O7S	696.014	0	5	0.7475175778116256	CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Br)N(CC(=O)OCC)C(=O)C3=CC=CC=C3)Br)OC	0.2620107177600435	0.0	6.0
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	126094849	InChI=1S/C35H26Br2N2O2S/c36-30-18-26(19-31(37)33(30)41-23-28-16-9-15-27-14-7-8-17-29(27)28)20-32-34(40)39(22-25-12-5-2-6-13-25)35(42-32)38-21-24-10-3-1-4-11-24/h1-20H,21-23H2/b32-20+,38-35?	KANRVAREHFPMRF-WQXOCIHXSA-N	KANRVAREHFPMRF	WQXOCIHXSA	2	C35H26Br2N2O2S	696.008	0	5	0.7209978285936886	C1=CC=C(C=C1)CN=C2N(C(=O)/C(=C\C3=CC(=C(C(=C3)Br)OCC4=CC=CC5=CC=CC=C54)Br)/S2)CC6=CC=CC=C6	0.25271533965301646	0.0	9.7
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	126097573	InChI=1S/C35H26Br2N2O2S/c36-29-18-28(33(31(37)20-29)41-23-27-16-9-15-26-14-7-8-17-30(26)27)19-32-34(40)39(22-25-12-5-2-6-13-25)35(42-32)38-21-24-10-3-1-4-11-24/h1-20H,21-23H2/b32-19+,38-35?	RRMQHBWXPAXLRH-BNEXOLCMSA-N	RRMQHBWXPAXLRH	BNEXOLCMSA	2	C35H26Br2N2O2S	696.008	0	5	0.7209978285936886	C1=CC=C(C=C1)CN=C2N(C(=O)/C(=C\C3=CC(=CC(=C3OCC4=CC=CC5=CC=CC=C54)Br)Br)/S2)CC6=CC=CC=C6	0.25271533965301646	0.0	9.7
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	90445600	InChI=1S/C26H25IN4O5S3/c1-36-26(33)30-21(15-17-6-3-2-4-7-17)24(32)28-20(22-16-38-25(29-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)31-39(27,34)35/h2-13,16,20-21,31H,14-15H2,1H3,(H,28,32)(H,30,33)	MQWOEZFWHBRSCE-UHFFFAOYSA-N	MQWOEZFWHBRSCE	UHFFFAOYSA	2	C26H25IN4O5S3	696.003	0	5	0.6522348352776904	COC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)NS(=O)(=O)I)C3=CSC(=N3)C4=CC=CS4	0.22861337634293905	0.0	5.0
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	20592522	InChI=1S/C28H33Br3N3O3/c1-17(35)32-8-4-18(5-9-32)12-25(36)33-10-6-19(7-11-33)27-26-20(13-22(29)15-24(26)31)2-3-21-14-23(30)16-34(37)28(21)27/h13-16,18-19,27,37H,2-12H2,1H3/q+1	URTGMQUJBAYYDK-UHFFFAOYSA-N	URTGMQUJBAYYDK	UHFFFAOYSA	2	C28H33Br3N3O3	696.007	0	5	0.635475197344247	CC(=O)N1CCC(CC1)CC(=O)N2CCC(CC2)C3C4=C(C=C(C=C4CCC5=CC(=C[N+](=C35)O)Br)Br)Br	0.2227389930579395	0.0	5.6
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	59070225	InChI=1S/C28H33Br3N3O3/c1-17(35)32-8-4-18(5-9-32)12-25(36)33-10-6-19(7-11-33)27-26-20(13-22(29)15-24(26)31)2-3-21-14-23(30)16-34(37)28(21)27/h13-16,18-19,27,37H,2-12H2,1H3/q+1/t27-/m1/s1	URTGMQUJBAYYDK-HHHXNRCGSA-N	URTGMQUJBAYYDK	HHHXNRCGSA	2	C28H33Br3N3O3	696.007	0	5	0.635475197344247	CC(=O)N1CCC(CC1)CC(=O)N2CCC(CC2)[C@@H]3C4=C(C=C(C=C4CCC5=CC(=C[N+](=C35)O)Br)Br)Br	0.2227389930579395	0.0	5.6
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	123718058	InChI=1S/C34H26Cl2O4S4/c35-17-31(37)39-23(11-19-7-3-1-4-8-19)27-15-29-33(43-27)21-13-26-22(14-25(21)41-29)34-30(42-26)16-28(44-34)24(40-32(38)18-36)12-20-9-5-2-6-10-20/h1-10,13-16,23-24,31,37H,11-12,17-18H2	VHECPUAGZHOWKN-UHFFFAOYSA-N	VHECPUAGZHOWKN	UHFFFAOYSA	2	C34H26Cl2O4S4	696.009	0	5	0.620159297612116	C1=CC=C(C=C1)CC(C2=CC3=C(S2)C4=C(S3)C=C5C(=C4)SC6=C5SC(=C6)C(CC7=CC=CC=C7)OC(=O)CCl)OC(CCl)O	0.21737065122749794	0.0	10.3
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	117629573	InChI=1S/C26H22FIN4O6S2/c1-15(18-6-4-5-7-20(18)28)32-21-11-19(27)24(12-23(21)38-26(32)33)40(34,35)31(25-29-14-30-39-25)13-16-8-9-17(36-2)10-22(16)37-3/h4-12,14-15H,13H2,1-3H3/t15-/m1/s1	BGTJBDALIUTNSZ-OAHLLOKOSA-N	BGTJBDALIUTNSZ	OAHLLOKOSA	2	C26H22FIN4O6S2	696.001	0	5	0.6197190277965029	C[C@H](C1=CC=CC=C1I)N2C3=CC(=C(C=C3OC2=O)S(=O)(=O)N(CC4=C(C=C(C=C4)OC)OC)C5=NC=NS5)F	0.21721633323709755	0.0	5.3
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	117629576	InChI=1S/C26H22FIN4O6S2/c1-15(18-6-4-5-7-20(18)28)32-21-11-19(27)24(12-23(21)38-26(32)33)40(34,35)31(25-29-14-30-39-25)13-16-8-9-17(36-2)10-22(16)37-3/h4-12,14-15H,13H2,1-3H3	BGTJBDALIUTNSZ-UHFFFAOYSA-N	BGTJBDALIUTNSZ	UHFFFAOYSA	2	C26H22FIN4O6S2	696.001	0	5	0.6197190277965029	CC(C1=CC=CC=C1I)N2C3=CC(=C(C=C3OC2=O)S(=O)(=O)N(CC4=C(C=C(C=C4)OC)OC)C5=NC=NS5)F	0.21721633323709755	0.0	5.3
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	71716522	InChI=1S/C30H26Br2N4O4S/c31-22-3-1-2-20(14-22)18-39-29-8-5-23(16-26(29)32)35-30-25-15-21(4-7-27(25)33-19-34-30)28-9-6-24(40-28)17-36-10-12-41(37,38)13-11-36/h1-9,14-16,19H,10-13,17-18H2,(H,33,34,35)	YHNSVAUPQMOWBI-UHFFFAOYSA-N	YHNSVAUPQMOWBI	UHFFFAOYSA	2	C30H26Br2N4O4S	696.004	0	5	0.6193817974754213	C1CS(=O)(=O)CCN1CC2=CC=C(O2)C3=CC4=C(C=C3)N=CN=C4NC5=CC(=C(C=C5)OCC6=CC(=CC=C6)Br)Br	0.21709813138994408	0.0	6.0
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	25225767	InChI=1S/C25H26Br2F4N4O3S/c1-5-39-13-22(37)35(12-21(36)34(3)4)11-15-10-32-19(6-14(15)2)20-9-24(38-33-20,25(29,30)31)16-7-17(26)23(28)18(27)8-16/h6-8,10H,5,9,11-13H2,1-4H3	MUVORXDBVDYOJS-UHFFFAOYSA-N	MUVORXDBVDYOJS	UHFFFAOYSA	2	C25H26Br2F4N4O3S	696.003	0	5	0.6120596074514182	CCSCC(=O)N(CC1=CN=C(C=C1C)C2=NOC(C2)(C3=CC(=C(C(=C3)Br)F)Br)C(F)(F)F)CC(=O)N(C)C	0.2145316469075578	0.0	5.2
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	137090190	InChI=1S/C31H26I2N2O/c32-23-15-22(31(36)29(33)16-23)19-34-24-17-27-25(20-7-3-1-4-8-20)11-13-35-14-12-26(28(18-24)30(27)35)21-9-5-2-6-10-21/h1-10,15-19,25-26,36H,11-14H2/t25-,26+	PIORHMFYKNBUEE-WMPKNSHKSA-N	PIORHMFYKNBUEE	WMPKNSHKSA	2	C31H26I2N2O	696.013	0	5	0.57137268610742	C1CN2CC[C@@H](C3=C2C(=CC(=C3)N=CC4=CC(=CC(=C4O)I)I)[C@@H]1C5=CC=CC=C5)C6=CC=CC=C6	0.20027056491936432	0.0	8.0
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	137090191	InChI=1S/C31H26I2N2O/c32-23-15-22(31(36)29(33)16-23)19-34-24-17-27-25(20-7-3-1-4-8-20)11-13-35-14-12-26(28(18-24)30(27)35)21-9-5-2-6-10-21/h1-10,15-19,25-26,36H,11-14H2/t25-,26-/m1/s1	PIORHMFYKNBUEE-CLJLJLNGSA-N	PIORHMFYKNBUEE	CLJLJLNGSA	2	C31H26I2N2O	696.013	0	5	0.57137268610742	C1CN2CC[C@@H](C3=C2C(=CC(=C3)N=CC4=CC(=CC(=C4O)I)I)[C@H]1C5=CC=CC=C5)C6=CC=CC=C6	0.20027056491936432	0.0	8.0
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	137090192	InChI=1S/C31H26I2N2O/c32-23-15-22(31(36)29(33)16-23)19-34-24-17-27-25(20-7-3-1-4-8-20)11-13-35-14-12-26(28(18-24)30(27)35)21-9-5-2-6-10-21/h1-10,15-19,25-26,36H,11-14H2/t25-,26-/m0/s1	PIORHMFYKNBUEE-UIOOFZCWSA-N	PIORHMFYKNBUEE	UIOOFZCWSA	2	C31H26I2N2O	696.013	0	5	0.57137268610742	C1CN2CC[C@H](C3=C2C(=CC(=C3)N=CC4=CC(=CC(=C4O)I)I)[C@@H]1C5=CC=CC=C5)C6=CC=CC=C6	0.20027056491936432	0.0	8.0
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	17324835	InChI=1S/C30H22Cl2N6O2S4/c31-17-1-11-23-25(13-17)37-29(35-23)41-15-27(39)33-19-3-7-21(8-4-19)43-44-22-9-5-20(6-10-22)34-28(40)16-42-30-36-24-12-2-18(32)14-26(24)38-30/h1-14H,15-16H2,(H,33,39)(H,34,40)(H,35,37)(H,36,38)	YFERXIBTEQOZIL-UHFFFAOYSA-N	YFERXIBTEQOZIL	UHFFFAOYSA	2	C30H22Cl2N6O2S4	696.006	0	5	0.5687462654345001	C1=CC(=CC=C1NC(=O)CSC2=NC3=C(N2)C=C(C=C3)Cl)SSC4=CC=C(C=C4)NC(=O)CSC5=NC6=C(N5)C=C(C=C6)Cl	0.199349984071398	0.0	7.9
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	24838647	InChI=1S/C24H30I2N2O4S/c1-3-19(15-21(25)23(29)27-17-11-7-5-8-12-17)33(31,32)20(4-2)16-22(26)24(30)28-18-13-9-6-10-14-18/h5-14,19-22H,3-4,15-16H2,1-2H3,(H,27,29)(H,28,30)	QZFHTGMAYWVEAP-UHFFFAOYSA-N	QZFHTGMAYWVEAP	UHFFFAOYSA	2	C24H30I2N2O4S	696.002	0	5	0.5581655733785124	CCC(CC(C(=O)NC1=CC=CC=C1)I)S(=O)(=O)C(CC)CC(C(=O)NC2=CC=CC=C2)I	0.19564136931466788	0.0	5.4
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	102217888	InChI=1S/C32H30Br2N2O2S2/c33-27-7-11-29(12-8-27)35-23-25-3-15-31(16-4-25)37-19-1-21-39-40-22-2-20-38-32-17-5-26(6-18-32)24-36-30-13-9-28(34)10-14-30/h3-18,23-24H,1-2,19-22H2	XHMRJCUBYRSGLW-UHFFFAOYSA-N	XHMRJCUBYRSGLW	UHFFFAOYSA	2	C32H30Br2N2O2S2	696.012	0	5	0.5235203407014968	C1=CC(=CC=C1C=NC2=CC=C(C=C2)Br)OCCCSSCCCOC3=CC=C(C=C3)C=NC4=CC=C(C=C4)Br	0.18349794613625525	0.0	8.9
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	90226552	InChI=1S/C24H15Cl3F12N2O2/c1-9(18(42)41-20(23(34,35)36)24(37,38)39)40-19(43)12-4-2-10(6-14(12)22(31,32)33)3-5-13(21(28,29)30)11-7-15(25)17(27)16(26)8-11/h2-9,13,20H,1H3,(H,40,43)(H,41,42)/b5-3+	DMDXTFKCZCRBKL-HWKANZROSA-N	DMDXTFKCZCRBKL	HWKANZROSA	2	C24H15Cl3F12N2O2	696.001	0	5	0.508912791303988	CC(C(=O)NC(C(F)(F)F)C(F)(F)F)NC(=O)C1=C(C=C(C=C1)/C=C/C(C2=CC(=C(C(=C2)Cl)Cl)Cl)C(F)(F)F)C(F)(F)F	0.17837788660058365	0.0	9.5
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	71619246	InChI=1S/C30H35Br3O4/c31-22-29(23-32,24-33)25-36-19-18-34-16-17-35-20-21-37-30(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15H,16-25H2	LRMAZKHPXKEFMO-UHFFFAOYSA-N	LRMAZKHPXKEFMO	UHFFFAOYSA	2	C30H35Br3O4	696.009	0	5	0.5021310772670896	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCOCCOCCOCC(CBr)(CBr)CBr	0.17600084315010991	0.0	6.7
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	5161200	InChI=1S/C19H9F17N4O3S/c20-12(21,10(41)39-8-2-4-9(5-3-8)44(42,43)40-11-37-6-1-7-38-11)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-7H,(H,39,41)(H,37,38,40)	AKZKRSROGZJBNT-UHFFFAOYSA-N	AKZKRSROGZJBNT	UHFFFAOYSA	2	C19H9F17N4O3S	696.012	0	5	0.48325817653502856	C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.16938574483831145	0.0	6.1
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	102227448	InChI=1S/C30H32O3S8/c1-13-14(2)35-23(34-13)11-21(29-38-17(5)18(6)39-29)25-27(31-9)28(32-10)26(33-25)22(30-40-19(7)20(8)41-30)12-24-36-15(3)16(4)37-24/h11-12H,1-10H3	QYTMAVWIVHNANH-UHFFFAOYSA-N	QYTMAVWIVHNANH	UHFFFAOYSA	2	C30H32O3S8	696.012	0	5	0.4470237378820059	CC1=C(SC(=CC(=C2SC(=C(S2)C)C)C3=C(C(=C(O3)C(=C4SC(=C(S4)C)C)C=C5SC(=C(S5)C)C)OC)OC)S1)C	0.15668529262031267	0.0	10.2
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	20454308	InChI=1S/C25H34Cl4O6P2S2/c1-7-11-38-36(30,32-9-3)34-17-13-19(26)23(20(27)14-17)25(5,6)24-21(28)15-18(16-22(24)29)35-37(31,33-10-4)39-12-8-2/h13-16H,7-12H2,1-6H3	KTBLXIMSZLAZNI-UHFFFAOYSA-N	KTBLXIMSZLAZNI	UHFFFAOYSA	2	C25H34Cl4O6P2S2	696.003	0	5	0.43617716872022366	CCCSP(=O)(OCC)OC1=CC(=C(C(=C1)Cl)C(C)(C)C2=C(C=C(C=C2Cl)OP(=O)(OCC)SCCC)Cl)Cl	0.15288348587266093	0.0	9.4
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	3837289	InChI=1S/C28H20N6O6S5/c35-33(36)19-5-11-23-25(13-19)43-27(41)31(23)15-29-17-1-7-21(8-2-17)45(39,40)22-9-3-18(4-10-22)30-16-32-24-12-6-20(34(37)38)14-26(24)44-28(32)42/h1-14,29-30H,15-16H2	GKSLNPJOMPMPOU-UHFFFAOYSA-N	GKSLNPJOMPMPOU	UHFFFAOYSA	2	C28H20N6O6S5	696.005	0	5	0.4278601299921664	C1=CC(=CC=C1NCN2C3=C(C=C(C=C3)[N+](=O)[O-])SC2=S)S(=O)(=O)C4=CC=C(C=C4)NCN5C6=C(C=C(C=C6)[N+](=O)[O-])SC5=S	0.14996829919149166	0.0	7.0
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	426828	InChI=1S/C23H36Cl6O7P2/c1-5-17(24)12-32-37(30,33-13-18(25)6-2)23(16-9-10-21(28)22(29)11-16)36-38(31,34-14-19(26)7-3)35-15-20(27)8-4/h9-11,17-20,23H,5-8,12-15H2,1-4H3	LTNOIMLGRMWAQH-UHFFFAOYSA-N	LTNOIMLGRMWAQH	UHFFFAOYSA	2	C23H36Cl6O7P2	696.007	0	5	0.42135449819531245	CCC(COP(=O)(C(C1=CC(=C(C=C1)Cl)Cl)OP(=O)(OCC(CC)Cl)OCC(CC)Cl)OCC(CC)Cl)Cl	0.14768802471076795	0.0	7.9
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	99655130	InChI=1S/C23H36Cl6O7P2/c1-5-17(24)12-32-37(30,33-13-18(25)6-2)23(16-9-10-21(28)22(29)11-16)36-38(31,34-14-19(26)7-3)35-15-20(27)8-4/h9-11,17-20,23H,5-8,12-15H2,1-4H3/t17-,18+,19-,20-,23+,37?/m1/s1	LTNOIMLGRMWAQH-HUZAZSGKSA-N	LTNOIMLGRMWAQH	HUZAZSGKSA	2	C23H36Cl6O7P2	696.007	0	5	0.42135449819531245	CC[C@H](COP(=O)([C@@H](C1=CC(=C(C=C1)Cl)Cl)OP(=O)(OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)OC[C@H](CC)Cl)Cl	0.14768802471076795	0.0	7.9
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	99655131	InChI=1S/C23H36Cl6O7P2/c1-5-17(24)12-32-37(30,33-13-18(25)6-2)23(16-9-10-21(28)22(29)11-16)36-38(31,34-14-19(26)7-3)35-15-20(27)8-4/h9-11,17-20,23H,5-8,12-15H2,1-4H3/t17-,18-,19-,20-,23+/m1/s1	LTNOIMLGRMWAQH-ZFVCPDAYSA-N	LTNOIMLGRMWAQH	ZFVCPDAYSA	2	C23H36Cl6O7P2	696.007	0	5	0.42135449819531245	CC[C@H](COP(=O)([C@@H](C1=CC(=C(C=C1)Cl)Cl)OP(=O)(OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)Cl	0.14768802471076795	0.0	7.9
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	99655132	InChI=1S/C23H36Cl6O7P2/c1-5-17(24)12-32-37(30,33-13-18(25)6-2)23(16-9-10-21(28)22(29)11-16)36-38(31,34-14-19(26)7-3)35-15-20(27)8-4/h9-11,17-20,23H,5-8,12-15H2,1-4H3/t17-,18+,19-,20-,23-,37?/m1/s1	LTNOIMLGRMWAQH-FCKULIGBSA-N	LTNOIMLGRMWAQH	FCKULIGBSA	2	C23H36Cl6O7P2	696.007	0	5	0.42135449819531245	CC[C@H](COP(=O)([C@H](C1=CC(=C(C=C1)Cl)Cl)OP(=O)(OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)OC[C@H](CC)Cl)Cl	0.14768802471076795	0.0	7.9
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	99655133	InChI=1S/C23H36Cl6O7P2/c1-5-17(24)12-32-37(30,33-13-18(25)6-2)23(16-9-10-21(28)22(29)11-16)36-38(31,34-14-19(26)7-3)35-15-20(27)8-4/h9-11,17-20,23H,5-8,12-15H2,1-4H3/t17-,18-,19-,20-,23-/m1/s1	LTNOIMLGRMWAQH-MTSAVCEVSA-N	LTNOIMLGRMWAQH	MTSAVCEVSA	2	C23H36Cl6O7P2	696.007	0	5	0.42135449819531245	CC[C@H](COP(=O)([C@H](C1=CC(=C(C=C1)Cl)Cl)OP(=O)(OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)OC[C@@H](CC)Cl)Cl	0.14768802471076795	0.0	7.9
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	59061695	InChI=1S/C32H26I2O2/c1-23-3-7-25(8-4-23)33-27-11-15-29(16-12-27)35-31-19-21-32(22-20-31)36-30-17-13-28(14-18-30)34-26-9-5-24(2)6-10-26/h3-22H,1-2H3/q-2	WUUPDBUPRWHYCZ-UHFFFAOYSA-N	WUUPDBUPRWHYCZ	UHFFFAOYSA	2	C32H26I2O2	696.002	0	5	0.35773694274355045	CC1=CC=C(C=C1)[I-]C2=CC=C(C=C2)OC3=CC=C(C=C3)OC4=CC=C(C=C4)[I-]C5=CC=C(C=C5)C	0.1253895773420079	0.0	10.6
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	122233141	InChI=1S/C27H16F12O2S3/c1-8-12(5-6-42-8)17-19(24(32,33)26(36,37)22(17,28)29)15-10(3)43-11(4)16(15)20-18(13-7-14(21(40)41)44-9(13)2)23(30,31)27(38,39)25(20,34)35/h5-7H,1-4H3,(H,40,41)	OBZFAKOHWMYQCL-UHFFFAOYSA-N	OBZFAKOHWMYQCL	UHFFFAOYSA	2	C27H16F12O2S3	696.012	0	5	0.33480948061707977	CC1=C(C=CS1)C2=C(C(C(C2(F)F)(F)F)(F)F)C3=C(SC(=C3C4=C(C(C(C4(F)F)(F)F)(F)F)C5=C(SC(=C5)C(=O)O)C)C)C	0.1173533237655246	0.0	8.1
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	102007804	InChI=1S/C32H28N2S8/c1-17-27(41-31(35)33(17)23-13-9-7-10-14-23)25(29-37-19(3)20(4)38-29)26(30-39-21(5)22(6)40-30)28-18(2)34(32(36)42-28)24-15-11-8-12-16-24/h7-16H,1-6H3	QDHMXJCMWNDWLP-UHFFFAOYSA-N	QDHMXJCMWNDWLP	UHFFFAOYSA	2	C32H28N2S8	696.002	0	5	0.32816316795221173	CC1=C(SC(=S)N1C2=CC=CC=C2)C(=C3SC(=C(S3)C)C)C(=C4SC(=C(S4)C)C)C5=C(N(C(=S)S5)C6=CC=CC=C6)C	0.1150237395477491	0.0	10.6
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	59399364	InChI=1S/C30H4F16N2/c31-11-7-8-12(32)16(36)20(40)24(44)28(8)47(27(7)23(43)19(39)15(11)35)5-2-1-3-6(4-5)48-29-9(13(33)17(37)21(41)25(29)45)10-14(34)18(38)22(42)26(46)30(10)48/h1-4H	HZYFHPVOMOJBHQ-UHFFFAOYSA-N	HZYFHPVOMOJBHQ	UHFFFAOYSA	2	C30H4F16N2	696.012	0	5	0.3113315869246017	C1=CC(=CC(=C1)N2C3=C(C4=C2C(=C(C(=C4F)F)F)F)C(=C(C(=C3F)F)F)F)N5C6=C(C7=C5C(=C(C(=C7F)F)F)F)C(=C(C(=C6F)F)F)F	0.10912413964938823	0.0	9.7
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	122379375	InChI=1S/C32H34Br2S2Si2/c1-37(2,29-11-7-5-8-12-29)32(38(3,4)30-13-9-6-10-14-30)31(35-23-25-15-19-27(33)20-16-25)36-24-26-17-21-28(34)22-18-26/h5-22H,23-24H2,1-4H3	SLMVCJGPDQVUIP-UHFFFAOYSA-N	SLMVCJGPDQVUIP	UHFFFAOYSA	2	C32H34Br2S2Si2	696.001	0	5	0.2823983215157495	C[Si](C)(C1=CC=CC=C1)C(=C(SCC2=CC=C(C=C2)Br)SCC3=CC=C(C=C3)Br)[Si](C)(C)C4=CC=CC=C4	0.09898280536918543	0.0	NA
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	122379377	InChI=1S/C32H34Br2S2Si2/c1-37(2,27-17-7-5-8-18-27)32(38(3,4)28-19-9-6-10-20-28)31(35-23-25-15-11-13-21-29(25)33)36-24-26-16-12-14-22-30(26)34/h5-22H,23-24H2,1-4H3	XUYYRWPUHZNJMJ-UHFFFAOYSA-N	XUYYRWPUHZNJMJ	UHFFFAOYSA	2	C32H34Br2S2Si2	696.001	0	5	0.2823983215157495	C[Si](C)(C1=CC=CC=C1)C(=C(SCC2=CC=CC=C2Br)SCC3=CC=CC=C3Br)[Si](C)(C)C4=CC=CC=C4	0.09898280536918543	0.0	NA
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	122379378	InChI=1S/C32H34Br2S2Si2/c1-37(2,29-17-7-5-8-18-29)32(38(3,4)30-19-9-6-10-20-30)31(35-23-25-13-11-15-27(33)21-25)36-24-26-14-12-16-28(34)22-26/h5-22H,23-24H2,1-4H3	FKZCOYMHSNAHJS-UHFFFAOYSA-N	FKZCOYMHSNAHJS	UHFFFAOYSA	2	C32H34Br2S2Si2	696.001	0	5	0.2823983215157495	C[Si](C)(C1=CC=CC=C1)C(=C(SCC2=CC(=CC=C2)Br)SCC3=CC(=CC=C3)Br)[Si](C)(C)C4=CC=CC=C4	0.09898280536918543	0.0	NA
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	58037317	InChI=1S/C28H30Cl6N4S2/c1-3-5-7-9-11-13-15-35-37-27(39-15)19-21(29)17-18(23(31)25(19)33)22(30)20(26(34)24(17)32)28-38-36-16(40-28)14-12-10-8-6-4-2/h3-14H2,1-2H3	KPSSSUTXNWFLBI-UHFFFAOYSA-N	KPSSSUTXNWFLBI	UHFFFAOYSA	2	C28H30Cl6N4S2	696.004	0	5	0.27349497660624994	CCCCCCCC1=NN=C(S1)C2=C(C3=C(C(=C(C(=C3Cl)Cl)C4=NN=C(S4)CCCCCCC)Cl)C(=C2Cl)Cl)Cl	0.09586211381697812	0.0	13.9
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	58037347	InChI=1S/C28H30Cl6N4S2/c1-3-5-7-9-11-13-15-35-37-27(39-15)19-17-18(22(30)25(33)23(19)31)20(24(32)26(34)21(17)29)28-38-36-16(40-28)14-12-10-8-6-4-2/h3-14H2,1-2H3	HWUBMUORQODZGL-UHFFFAOYSA-N	HWUBMUORQODZGL	UHFFFAOYSA	2	C28H30Cl6N4S2	696.004	0	5	0.27349497660624994	CCCCCCCC1=NN=C(S1)C2=C(C(=C(C3=C2C(=C(C(=C3C4=NN=C(S4)CCCCCCC)Cl)Cl)Cl)Cl)Cl)Cl	0.09586211381697812	0.0	13.9
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	58037408	InChI=1S/C28H30Cl6N4S2/c1-3-5-7-9-11-13-15-35-37-27(39-15)19-21(29)17-18(23(31)25(19)33)24(32)26(34)20(22(17)30)28-38-36-16(40-28)14-12-10-8-6-4-2/h3-14H2,1-2H3	ULAPUHYFYPLECC-UHFFFAOYSA-N	ULAPUHYFYPLECC	UHFFFAOYSA	2	C28H30Cl6N4S2	696.004	0	5	0.27349497660624994	CCCCCCCC1=NN=C(S1)C2=C(C3=C(C(=C2Cl)Cl)C(=C(C(=C3Cl)C4=NN=C(S4)CCCCCCC)Cl)Cl)Cl	0.09586211381697812	0.0	13.9
3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide	1_metfrag_result	NA	NA	0.0	NA	NA	134571739	InChI=1S/C40H26Br2S/c1-39(2)31-12-6-5-11-27(31)30-21-36-38(22-33(30)39)43-37-14-8-7-13-32(37)40(36)34-19-23(41)15-17-28(34)25-9-3-4-10-26(25)29-18-16-24(42)20-35(29)40/h3-22H,1-2H3	HSSJVXITXAEXPS-UHFFFAOYSA-N	HSSJVXITXAEXPS	UHFFFAOYSA	2	C40H26Br2S	696.012	0	5	0.26177830940310454	CC1(C2=CC=CC=C2C3=CC4=C(C=C31)SC5=CC=CC=C5C46C7=C(C=CC(=C7)Br)C8=CC=CC=C8C9=C6C=C(C=C9)Br)C	0.09175533094688311	0.0	12.3
