Datasets:

GENTEL-Lab
/

AlphaEnzyme-data

id int64	RHEA_ID int64	DIRECTION string	MASTER_ID int64	UniprotID string	SMILES string	EC number string	CANO_RXN_SMILES string	sequence string	Label int64
0	81,171	UN	81,171	A6ZZV7	CCCCCC[C@@H](O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H]([NH3+])C(=O)[O-].CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]>>CCCCCC[C@@H](O)CCCCCC/C=C/[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@H]([NH3+])C(=O)[O-].CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C...	null	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.CCCCCC[C@@H](O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](N)C(=O)O>>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS.CCCCCC[C@@H](O)CCCCCC/C=C/...	MSTIKPSPSNNNLKVRSRPRRKSSIGKIDLGDTVPSLGTMFETKESKTAAKRRMQRLSEATKNDSDLVKKIWFSFREISYRHAWIAPLMILIAVYSAYFTSGNTTKTNVLHRFVAVSYQIGDTNAYGKGINDLCFVFYYMIFFTFLREFLMDVVIRPFAIRLHVTSKHRIKRIMEQMYAIFYTGVSGPFGIYCMYHSDLWFFNTKAMYRTYPDFTNPFLFKVFYLGQAAFWAQQACILVLQLEKPRKDHNELTFHHIVTLLLIWSSYVFHFTKMGLPIYITMDVSDFLLSFSKTLNYLDSGLAFFSFAIFVVAWIYLRHY...	0
1	78,495	UN	78,495	Q7VLN6	NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])CCCNO)[C@@H](O)[C@H]2O)C=C1.CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]>>CC(=O)N(O)CCCP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O.CC(C)(COP(=O)([O-])OP(=O)...	null	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CCCNO)[C@@H](O)[C@H]2O)c(=O)n1>>CC(=O)N(O)CCCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc...	MRQLVILSTMPPIQGGVLLNSQNFSKAKQFLGQEYPFALYDMRSENGICFNLEAFAIIVGTIQENGTLYLICPNWHSVEQQIDVDAIRWNGGVAIACPHFFQHFKRLINKFGFEVTSRPQQPFIKTAPSYPAKLIQFTDEQQNILQKLPLDPAEIHIITAARGRGKSTLAGKLAEQFAKTEQVILTAHRSSSIQKILQTASINIPFFAPDKLLNLIETKQISADHLLFIDEAACIPLPILQQLGNYFKKVILTTTTQNYEGTGRGFKLKLVKQLHRTTKEWQLFQPLRWSNHDRLEQFTNELLLLNDELIPLDQNSQFYH...	0
2	80,951	UN	80,951	Q0T128	[1][C@@H](O)CC(=O)NCC(=O)[O-].N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC()=O)C()=O>>[1][C@H](CC(=O)NCC(=O)[O-])OC([2])=O.N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)C()=O	null	N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC()=O)C()=O.[1][C@@H](O)CC(=O)NCC(=O)O>>N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)C()=O.[1][C@H](CC(=O)NCC(=O)O)OC([2])=O	MLFSFFRNLCRVLYRVRVTGDTQALKGERVLITPNHVSFIDGILLGLFLPVRPVFAVYTSISQQWYMRWLKSFIDFVPLDPTQPMAIKHLVRLVEQGRPVVIFPEGRITTTGSLMKIYDGAGFVAAKSGATVIPVRIEGAELTHFSRLKGLVKRRLFPQITLHILPPTQVAMPDAPRARDRRKIAGEMLHQIMMEARMAVRPRETLYESLLSAMYRFGAGKKCVEDVNFTPDSYRKLLTKTLFVGRILEKYSVEGERIGLMLPNAGISAAVIFGAIARRRIPAMMNYTAGVKGLTSAITAAEIKTIFTSRQFLDKGKLWH...	0
3	79,655	UN	79,655	P97519	CC(=O)CC(=O)CC(=O)[O-].CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]>>CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-].CC(=O)CC(=O)[O-]	2.3.1.319	CC(=O)CC(=O)CC(=O)O.CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O>>CC(=O)CC(=O)O.CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O	MATVRKAFPQRLVGLASLRAASTSSMGTLPKRVKIVEVGPRDGLQNEKSIVPTPVKIKLIDMLSEAGLPVIEATSFVSPKWVPQMADHSDVLKGIQKFPGINYPVLTPNMKGFEEAVAAGAKEVSIFGAASELFTRKNVNCSIEESFQRFDGVMQAARAASISVRGYVSCALGCPYEGKVSPAKVAEVAKKLYSMGCYEISLGDTIGVGTPGLMKDMLTAVLHEVPVAALAVHCHDTYGQALANTLVALQMGVSVVDSSVAGLGGCPYAKGASGNLATEDLVYMLTGLGIHTGVNLQKLLEAGDFICQALNRKTSSKVAQ...	0
4	76,107	UN	76,107	A0A0N9HQ36	COC(=O)C(/C=C/C1=C(C)CCCC1(C)C)=C/O[C@H]1C=C(C)C(=O)O1.O=C([O-])CCC(=O)C(=O)[O-].O=O>>CC1=C[C@H](O/C=C(\C=C\C2=C(C)CCCC2(C)C)C(=O)OCO)OC1=O.O=C([O-])CCC(=O)[O-].O=C=O	null	COC(=O)C(/C=C/C1=C(C)CCCC1(C)C)=C/O[C@H]1C=C(C)C(=O)O1.O=C(O)CCC(=O)C(=O)O.O=O>>CC1=C[C@H](O/C=C(\C=C\C2=C(C)CCCC2(C)C)C(=O)OCO)OC1=O.O=C(O)CCC(=O)O.O=C=O	MGSTAPLRLPVIDLSMKNLKPGTTSWNSVRTQVREALEEYGCFEAVIDAVSPELQKAVCNKGHELLNLPLETKMLNGNKPEYDGFTSIPNLNEGMGVGRITDLEKVERFTNLMWPEGNKDFCETVYSYGKRMAEVDHILKMMVFESFGMEKHFDSFCESTNYLLHFMRYQQPGKDGRSPALSLHKDKSILTIVNQNDVKGLEFETKDGEWILPTADNHIVLLGDCFMAWSNGRLHSPLHRVTLVANQARLSTSSFSFPKDIIETPAELVDEEHPLLFNPFEITELLAYCFTKEGAKAVCDLKQYKAYTGA	0
5	64,872	UN	64,872	B6I4P4	O=C(COP(=O)([O-])[O-])[C@H](O)[C@H](O)CO>>[H]C(=O)CO.O=C(CO)COP(=O)([O-])[O-]	null	O=C(COP(=O)(O)O)[C@H](O)[C@H](O)CO>>O=C(CO)COP(=O)(O)O.O=CCO	MQNITQSWFVQGMIKATTDAWLKGWDERNGGNLTLRLDDADIAPYKDNFHAQPRYIPLSQPMPLLANTPFIVTGSGKFFRNVQLDPAANLGVVKVDSDGAGYHILWGLTNEAVPTSELPAHFLSHCERIKATNGKDRVIMHCHATNLIALTYVLENDTAVFTRQLWEGSTECLVVFPDGVGILPWMVPGTDEIGQATAQEMQKHSLVLWPFHGVFGSGSTLDETFGLIDTAEKSAQVLVKVYSMGGMKQTISREELIALGKRFGVTPLASALAL	0
6	24,060	UN	24,060	Q9FXW4	O=C([O-])[C@H](CC1=CC=C(O)C=C1)NO.CC1=C(C)C=C2C(=C1)NC1=C(NC(=O)NC1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].O=O>>O=C([O-])[C@H](CC1=CC=C(O)C=C1)N(O)O.CC1=C(C)C=C2C(=C1)/N=C1/C(=O)[N-]C(=O)N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].[H]O[H].[H+]	null	Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2.O=C(O)[C@H](Cc1ccc(O)cc1)NO.O=O>>Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.O.O=C(O)[C@H](Cc1ccc(O)cc1)N(O)O	MEVLSIAIVSFSFLLFLFFILRDSRPKNLPPGPRPSPIVGNLLQLGDKPHAEFAKLAQKYGELFSLKLGSQTVVVASSPAAAAEILKTHDKILSGRYVFQSFRVKEHVENSIVWSECNDNWKLLRKVCRTELFTPKMIESQSEIREAKAREMVKFLRGKEGEVVKIVEVVFGTLVNIFGNLIFSKDVFDLEDPTGGSVELKEHLWKLLDMGNSTNPADYFPIMGKLDLFGQRRAVAEVLQQIYDVWGVMLKERRGTKGSESKNDFVDVLLNAGLDDQKINALLMELFGAGTETSASTIEWAITELTKKPLVVSKIRLELV...	0
7	76,519	UN	76,519	Q8R216	N[C@@H](CCCCNC(=O)CCCC[C@@H]1CCSS1)C()=O.[H]O[H]>>N[C@@H](CCCC[NH3+])C()=O.O=C([O-])CCCC[C@@H]1CCSS1	3.5.1.138	N[C@@H](CCCCNC(=O)CCCC[C@@H]1CCSS1)C()=O.O>>N[C@@H](CCCCN)C()=O.O=C(O)CCCC[C@@H]1CCSS1	MSGLTFRPTKGRWITHLSRPRSCGPSGLFVPPSPPLDPEKIKELQRFISLSKKLLVMTGAGISTESGIPDYRSEKVGLYARTDRRPIQHIDFVRSAPVRQRYWARNFVGWPQFSSHQPNPAHWALSNWERLGKLHWLVTQNVDALHSKAGSQRLTELHGCMHRVLCLNCGEQTARRVLQERFQALNPSWSAEAQGVAPDGDVFLTEEQVRSFQVPCCDRCGGPLKPDVVFFGDTVNPDKVDFVHRRVKEADSLLVVGSSLQVYSGYRFILTAREQKLPIAILNIGPTRSDDLACLKLDSRCGELLPLIDPRRQHSDVQRL...	0
8	81,379	UN	81,379	A1JLF1	O[C@H]1C[C@H]()O[C@@H]1COP(=O)([O-])O[C@H]1C[C@H]()O[C@@H]1CO.[H]O[H]>>O[C@H]1C[C@H]()O[C@@H]1CO.[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O1.[H+]	null	O[C@H]1C[C@H]()O[C@@H]1COP(=O)(O)O[C@H]1C[C@H]()O[C@@H]1CO.O>>O[C@H]1C[C@H]()O[C@@H]1CO.[C@H]1C[C@H](OP(=O)(O)O)[C@@H](CO)O1	MSHFFAHLSRLKLINRWPLMRNVRTENVSEHSLQVAFVAHALAIIKNRKFNGNLNADRIALLAMYHDASEVITGDLPTPIKYYNPQIAHEYKKIEKVAQQKLIEMLPEELQHDFRCLLDEHYYSEEEKALVKQADALCAYLKCLEELSAGNNEFIQAKVRLEKTLAMRQSPEMDYFMEVFVPSFSLSLDEISLDSLD	0
9	56,476	UN	56,476	A8CF75	N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=C(Br)N1)C()=O.[Br-].CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]1O)C1=C(N2)C(=O)NC(=O)N1.O=O>>N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(Br)=C(Br)N1)C()...	null	N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Br)[nH]1)C()=O.Br.Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2.O=O>>N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(Br)c(Br)[nH]1)C()=O.Cc1cc2nc3c(=...	MDDNRIRSILVLGGGTAGWMSACYLSKALGPGVEVTVLEAPSISRIRVGEATIPNLHKVFFDFLGIAEDEWMRECNASYKAAVRFVNWRTPGDGQATPRRRPDGRPDHFDHLFGQLPEHENLPLSQYWAHRRLNGLTDEPFDRSCYVQPELLDRKLSPRLMDGTKLASYAWHFDADLVADFLCRFAVQKLNVTHVQDVFTHADLDQRGHITAVNTESGRTLAADLFIDCSGFRSVLMGKVMQEPFLDMSKHLLNDRAVALMLPHDDEKVGIEPYTSSLAMRSGWSWKIPLLGRFGSGYVYSSQFTSQDEAAEELCRMWDV...	0
10	78,231	UN	78,231	Q9Z2Y2	O[C@H]1[C@@H](O)[C@H](N2C=C(CN[C@H]3C=C[C@H](O)[C@@H]3O)C3=C2N=C(N)NC3=O)O[C@@H]1COP()(=O)[O-].O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1>>*O[C@H]1[C@@H](O)[C@H](N2C=C(CN[C@H]3C=C[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C3=C2N=C(N)...	null	O[C@H]1[C@@H](O)[C@H](n2cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP()(=O)O.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>*O[C@H]1[C@@H](O)[C@H](n2cc(CN[C@H]3C=C[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3c(=O)[nH]c(N)nc...	MSRLLGGTLERVCKAVLLLCLLHFLVAVILYFDVYAQHLAFFSRFSTRSPAHALYPAASSSTNCSRPNATAASSGLPEVPSARPGPTAPVIPPCPDVPPGLVGRVVIEFTSPMPLERVQRENPGVLLGGRYSPPDCTPAQTVAVIIPFRHREHHLRYWLHYLHPMLRRQRLRYGVYVINQHGEETFNRAKLLNVGFLEALKEDAAYDCFIFSDVDLVPMDDRNLYRCGDQPRHFAIAMDKFGFRLPYASYFGGVSGLSKAQFLRINGFPNEYWGWGGEDDDIFNRISLTGMKISRPDVRIGRYRMIKHDRDKHNEPNPQR...	0
11	78,783	UN	78,783	Q9ZR27	O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=CC([O-])=CC(O)=C12.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1>>O=C1C=C(C2=CC(O)=C(O)C=C2)OC2=C1C(O)=C([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=C2.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[...	null	O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	MVRRRVLLATFPAQGHINPALQFAKRLLKAGTDVTFFTSVYAWRRMANTASAAAGNPPGLDFVAFSDGYDDGLKPCGDGKRYMSEMKARGSEALRNLLLNNHDVTFVVYSHLFAWAAEVARESQVPSALLWVEPATVLCIYYFYFNGYADEIDAGSDEIQLPRLPPLEQRSLPTFLLPETPERFRLMMKEKLETLDGEEKAKVLVNTFDALEPDALTAIDRYELIGIGPLIPSAFLDGGDPSETSYGGDLFEKSEENNCVEWLDTKPKSSVVYVSFGSVLRFPKAQMEEIGKGLLACGRPFLWMIREQKNDDGEEEEEEL...	0
12	59,236	UN	59,236	Q5EAD5	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]>>[H][C@@]1([C@H](C)CCC=C(C)C)CC[C@@H](C)C2=C1C=C(C)CC2.O=P([O-])([O-])OP(=O)([O-])O	4.2.3.203	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O>>CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@H](C)C2=C1C=C(C)CC2.O=P(O)(O)OP(=O)(O)O	MAATEDERPTGSGEGERLDFLRDRHVRFFQRCLQVLPERYSSLETSRLTIAFFALSGLDMLDSLDVVNKDDIIEWIYSLQVLPTEDRSNLNRCGFRGSSYLGIPFNPSKNPGTAHPYDSGHIAMTYTGLSCLVILGDDLSRVNKEACLAGLRALQLEDGSFCAVPEGSENDMRFVYCASCICYMLNNWSGMDMKKAINYIRRSMSYDNGLAQGAGLESHGGSTFCGIASLCLMGKLEEVFSEKELNRIKRWCIMRQQNGYHGRPNKPVDTCYSFWVGATLKLLKIFQYTNFEKNRNYILSTQDRLVGGFAKWPDSHPDAL...	0
13	77,751	UN	77,751	Q0QEL7	C/C=C/CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-].O=C([O-])CC(=O)C(=O)[O-].[H]O[H]>>C/C=C/CCCCC/C=C/C(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-].CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O...	null	C/C=C/CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.O.O=C(O)CC(=O)C(=O)O>>C/C=C/CCCCC/C=C/C(C(=O)O)C(O)(CC(=O)O)C(=O)O.CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS	GAIDSKLDWSHNFTNMLGYTEPQFTELMRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLVWLTQLQKEVGKDVSDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYSCQREFALKHLPNDPLFKLVAQLYKIVPNILLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSR	0
14	55,904	UN	55,904	Q8GMG6	[NH3+][C@@H](CC1=CNC2=C1C=CC=C2Cl)C(=O)[O-].CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]1O)C1=C(N2)C(=O)NC(=O)N1.[Cl-].O=O>>[NH3+][C@@H](CC1=CNC2=C1C=CC(Cl)=C2Cl)C(=O)[O-].CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]...	1.14.19.60	Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2.Cl.N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)O.O=O>>Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.N[C@@H](Cc1...	MPHGAEREASPAEESAGTRPLTGEEYLESLRDAREVYLDGSRVKDVTAHPAFHNPARMTARLYDSLHDPAQKAVLTAPTDAGDGFTHRFFTAPRSVDDLVKDQAAIASWARKSYGWMGRSPDYKASFLGTLGANADFYEPFADNARRWYRESQEKVLYWNHAFLHPPVDRSLPADEVGDVFIHVERETDAGLVVSGAKVVATGSALTHAAFISHWGLPIKDRKFALVATVPMDADGLKVICRPSYSANAATTGSPFDNPLSSRLDENDAILVLDQVLIPWENVFVYGNLGKVHLLAGQSGMIERATFHGCTRLAVKLEFI...	0
15	22,984	UN	22,984	Q1B9G3	NC(=O)C(=O)[O-].NC(=O)OP(=O)([O-])[O-]>>NC(=O)NC(=O)C(=O)[O-].O=P([O-])([O-])O	2.1.3.5	NC(=O)C(=O)O.NC(=O)OP(=O)(O)O>>NC(=O)NC(=O)C(=O)O.O=P(O)(O)O	MTRHLLTAADLSRDEATAILDDADRFSQALIGREVKKLPTLRGRTVITMFYENSTRTRVSFEVAGKWMSADVINVSASGSSVAKGESLRDTALTLRAAGADALIIRHPASGAAQQLAEWTAAEAGAPSVINAGDGTHEHPTQALLDALTLRQRLGGIEGRRVVIVGDVLHSRVARSNVLLLHTLGAEVVLVAPPTLLPVGVRQWPVTVSHDLDAELPAADAVLMLRVQAERMNGGFFPSAREYSVRYGLSDKRQALLPDSAVVLHPGPMLRGMEISSSVADSSQSAVLQQVSNGVHVRMAVLFHLLVGAEQEAISA	0
16	62,560	UN	62,560	F8S1H3	[H][C@]1(C(=C)C)CC=C(C)CC1..[H]O[H]>>[H][C@]1(C(=C)C)CC=C(CO)CC1.[H][H]	1.17.99.8	C=C(C)[C@H]1CC=C(C)CC1.O>>C=C(C)[C@H]1CC=C(CO)CC1	MELFTIFSIVVSSLILFTFWSLKVPKNLPPGPPKLPIIGNIHLLDKIAPHRNLRNLARKYGPIMHLRLGQVSTVVISSPRLAHEIMKTQDLSFADRPTTTTSQIFFYKASNIAWARYGNYWRQMKKICTLELLSAKKSRSFFYIREEELTRTYKFLDFSSGTPITLRDTIQEMVNNVVSRATLGDVSEDRQFIIDSTYTMLKSFNSFNLFNYYPSLSFINVISGKQAQWLKMHKEVDVILEKILREHRSRPRGKNDHEDLVDVLIRIKETGDLDMAITDDNIKAIILEMLTAGTSSSSMTIEWAFTEMMRNPKIMKKAQT...	0
17	80,879	UN	80,879	A0PXB6	[H][C@]1(O)CC[C@]2(C)[C@@]([H])(CC/C(C)=C/CC3=C(O)C=C(C)OC3=O)C(=C)CC[C@@]2([H])C1(C)C.CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]>>[H][C@]1(CC/C(C)=C/CC2=C(O)C=C(C)OC2=O)C(=C)CC[C@@]2([H])C(C)(C)[C@@]([H])(OC(C)=O)CC[C@]12C.CC(C)(COP...	null	C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C/Cc1c(O)cc(C)oc1=O.CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O>>C=C1CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1CC/C(C)=C/Cc1c(O)cc(C)oc1=O.CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc...	MYNVKIENTGRYVPDNIVTNEDISKIVDTNDKWIRERTGIKERRISKGENTSHMAIKSAKDVLRKSSIKADELDLIIVATCTPDCFVPSTACIVQDAIGATKATCFDINAACTGFMYALSVASQFIKSGQSKNALVIGAETLSKMINWQDRGTCVLFADGAGAAILTRSEEVGLISQYTCSDGTGGKFLKCDALPVENPYVSEKTEFLNKLSMEGREVFKFAVNAMIDSVHKVLEKTDYTIEDIDYIVPHQANIRIIEYVAKKLKVSQDKFYINLHRYGNTSGASIPIALDEMNEKNMLKKGDKIILVGFGGGLTFGAHL...	0
18	76,679	UN	76,679	P52713	[H]C(=O)CS(=O)(=O)[O-].NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C4N=CN=C5N)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1.CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS>>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[...	null	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.O=CCS(=O)(=O)O>>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O...	MLSRLARVQPKCQQLAHFSTSKSAAAAPTVKLWIDGQAVESKTTDFVELTNPATNEVIAMVPNATQAEMQAAVDSAKNAFNTWKNTSPLTRQQCMFKLQALIKRDMKKLAESITIEQGKTLPDAEGDVSRGLQVVEHACSVPSLMMGETLPNVSRDMDTHSYRIPLGVTAGICPFNFPAMIPLWMFPVALATGNTMVIKPSEQDPGAAQLLVELAKEAGVPDGCVNIIHGQHSAVNFICDNPDIKAISFVGGDAAGKHIYERGAKNGKRVQSNMGAKNHGVIMADANKEQTLNQLTAAAFGAAGQRCMALTTAVLVGEAR...	0
19	13,961	UN	13,961	A2C0Z9	C=CC1=C(C)C2=N/C1=C\C1=C(C)C(CCC(=O)[O-])=C(/C=C3\N=C(/C=C4\N/C(=C\2)C(C=C)=C4C)C(C)=C3CCC(=O)[O-])N1.[Mg+2].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H]O[H]>>C=CC1=C(C)/C2=C/C3=C(C=C)C(C)=C4/C=C5/C(C)=C(CCC(=O)[O-])C6=[N+]5[Mg-2]5(N43)N3C(=C6)C(CCC(=O)[O-])=C(C)/C3=C/C...	6.6.1.1	C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O.[Mg+2]>>C=CC1=C(C)C2=Cc3c(C=C)c(C)c4n3[Mg-2]35n6c(c(C)c(CCC(=O)O)c6=CC6=[N+]3C(=C4)C(C)=C6CCC(=O)O)=CC1=[N+]25.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)...	MTSTITRKEDGEGSVQVKQDPKAQIQEGALVIAVYGKGGIGKSTTSSNLSAAFSKLGKKVLQIGCDPKHDSTFTLTHKMVPTVIDILEEVDFHSEELRPEDFMFKGFNGVMCVESGGPPAGTGCGGYVTGQTVKLLKEHHLLEDTDVVIFDVLGDVVCGGFAAPLQHANYCLIVTANDFDSIFAMNRIVAAINAKAKNYKVRLGGVIANRSAELDQIEKFNERTGLKTMAHFRNVDAIRRSRLKKCTIFEMDSEEEGVVEVQNEYLSLAQKMIDNVEPLEAEPLKDREIFDLLGFD	0
20	79,287	UN	79,287	C5BK10	[NH3+]CCCCN(O)C(=O)CCC(=O)NCCCCN(O)C(=O)CCC(=O)[O-].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O>>O=C1CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.O=P([O-])([O-])OP(=O)([O-])O.[H+]	null	NCCCCN(O)C(=O)CCC(=O)NCCCCN(O)C(=O)CCC(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=C1CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1.O=P(O)(O)OP(=O)(O)O	MNSVIVEDDPTLIHRFLFHAENKPDALAYCFLEDGEIDRQRVSFRDLREMSTVVARIFSSVCQTQEPVLLALPNDCRFIVGFLATQLESLIAIPVYPPEGKHKRARFTSIVHSSGARVLLTSSEYIKRCSNYFSTLADDGVTVIDIDSLLNGLLLPLPQGVSDVNGTLVPGEVSTKATGLQGAESSVESYNVESYIEPSAKPDDISFVQYTSGSTGEPKGVVITHANLIENQRMIQRSFCHDESTVFGSWLPFYHDMGLVGNILQPLYLGIPCYFMAPIAFIQKPFRWLALISKYRVTTSGGPDFGYALCAKRVKDAQIA...	0
21	76,091	UN	76,091	P24462	CC1=C[C@H](O/C=C(\C=C\C2=C(C)CCCC2(C)C)CO)OC1=O.CC1=C(C)C=C2C(=C1)NC1=C(NC(=O)NC1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].O=O>>CC1=C[C@H](O/C=C(C=O)\C=C\C2=C(C)CCCC2(C)C)OC1=O.CC1=C(C)C=C2C(=C1)/N=C1/C(=O)[N-]C(=O)N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].[H]O[H].[H]O[H].[H+]	null	CC1=C[C@H](O/C=C(\C=C\C2=C(C)CCCC2(C)C)CO)OC1=O.Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2.O=O>>CC1=C[C@H](O/C=C(C=O)\C=C\C2=C(C)CCCC2(C)C)OC1=O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.O.O	MDLIPNLAVETWLLLAVSLILLYLYGTRTHGLFKKLGIPGPTPLPFLGNALSFRKGYWTFDMECYKKYRKVWGIYDCQQPMLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKNAISIAEDEEWKRIRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKHVFGAYSMDVITSTSFGVSIDSLNNPQDPFVENTKKLLRFNPLDPFVLSIKVFPFLTPILEALNITVFPRKVISFLTKSVKQIKEGRLKETQKHRVDFLQLMIDSQNSKDSETHKALSDLELMAQSIIFIFAGYETTSSVLSFIIYE...	0
22	81,495	UN	81,495	O06834	CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC)[C@@H](O)[C@@H](OCC)C(=O)N[C@H](CC1=CC=C(O)C(Cl)=C1)C(=O)[O-].CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]1O)C1=NC(=O)[N-]C(=O)C1=N2.[H+].[H+]>>CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC...	4.1.1.129	CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC)[C@@H](O)[C@@H](OCC)C(=O)N[C@H](Cc1ccc(O)c(Cl)c1)C(=O)O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C>>CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC)[C@@H](O)[C@@H](OCC)C(=O)N/C=...	MKKRIGIVGAGTAGLHLGLFLRQHDVDVTVYTDRKPDEYSGLRLLNTVAHHAVTVQREVALDVNEWPSEEFGYFGHYYYVGGSQPMRFYGDLKAPSRAVDYRLYQPMLMRALEARGGKSCYDDVSTEDLEGLSEQYDLLVVCTGKNALGKVFEKQSENSPFEKPQRALCVGLFKGIKEAPIRAVTMSFSPGHGELIEIPTLSFNGMSTALVLENHIGSDLEVLAHTKYDDDPRAFLDLMLEKLRKHHPSVAERIDPAEFDLANSSLDILQGGVVPAFRDGHATLSNGKTIIGLGDVQATVDPVLGQGANMASHAAWILGE...	0
23	65,820	UN	65,820	P48627	N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC)C()=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.O=O.[H+].[H+]>>N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC=C)C()=O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.[H]O[H].[H]O[H]	null	N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC)C()=O.O=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1>>N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC=C)C()=O.O.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1	MASRIADSLFAFTGPQQCLPRAPKLASARLSPGVYAVRPIDLLLKGTRRTFLVPAKKRIGCIKAVFVPVAPPSADNAEDREQLAESYGFKQIGQDLPDNVTLKDIMDTLPKEVFEIDDVKAWKSVLISVTSYALGLFMIAKAPWYLLPLAWAWTGTAVTGFFVIGHDCAHKSFSKNKLVEDIVGTLAFLPLVYPYEPWRFKHDRHHAKTNMLVHDTAWQPVPPEEFDSSPVLRKAIIFGYGPIRPWLSIAHWVNWHFNLRKFRPSEVNRVKISLACVFAFMAVGWPLIIYKVGVLGWVKFWLMPWLGYHFWMSTFTMVHH...	0
24	46,772	UN	46,772	D5E3H2	OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC()=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.O=O.[H+].[H+]>>OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC()=O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.[H]O[H].[H]O[H]	1.14.19.28	OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC()=O.O=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1>>OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC()=O.O.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1	MKKVTVDDFSSPENMHDVIGFYKKLTEHQEPLIRLDDYYGLGPAWVALRHDDVVTILKNPRFLKDVRKFTPLQDKKDSIDDSTSASKLFEWMMNMPNMLTVDPPDHTRLRRLASKAFTPRMIENLRPRIQQITNELLDSVEGKRNMDLVADFSFPLPIIVISEMLGIPPLDQKRFRDWTDKLIKAAMDPSQGAVVMETLKEFIDYIKKMLVEKRNHPDDDVMSALLQAHEQEDKLSENELLSTIWLLITAGHETTAHLISNGVLALLKHPEQMRLLRDNPSLLPSAVEELLRYAGPVMIGGRFAGEDIIMHGKMIPKGEM...	0
25	79,655	UN	79,655	Q8VHK0	CC(=O)CC(=O)CC(=O)[O-].CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]>>CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-].CC(=O)CC(=O)[O-]	2.3.1.319	CC(=O)CC(=O)CC(=O)O.CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O>>CC(=O)CC(=O)O.CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O	MSKPEDLGDANGDADRGDLSGDLRSVLVTSVLNLEPLDEDLYRGRHYWVPTSQRLFGGQIVGQALVAAAKSVSEDVHVHSLHCYFVRAGDPKVPVLYHVERTRTGASFSVRAVKAVQHGKAIFICQASFQQMQPSPLQHQFSMPTVPPPEELLDHEALIDQYLRDPNLHEKYRVGLNRIAAREVPIEIKLVNPPALNQLQTLEPKQMFWVRARGYIGEGDIKMHCCVAAYISDYAFLGTALLPHQSKYKVNFMVSLDHSMWFHAPFRADHWMLYECESPWAGGSRGLVHGRLWRRDGVLAVTCAQEGVIRSKPRVSESKL	0
26	69,320	UN	69,320	Q6NSQ9	CSCCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[H]O[H]>>CSCCCC/C([S-])=[NH+]/OS(=O)(=O)[O-].OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	null	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O>>CSCCCC/C(S)=N/OS(=O)(=O)O.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	MESTLSAGIIMAEALQNRLPGLENMWLWVTFLGDPKNLFQFCFPAAYYASRRLGISVLWITFIAEWLNLVFKWFLFGDRPFWWVHESGYSTQTPIQIHQFPSSCETGPGSPSGHCMITGAALWPVMTAISSQVASRSRSPWVRVIPGLAYCTFLLAVGLSRVFLLAHFPHQVLGGLIVGAALGWLMSPRVPMERELSFYGLTALALMLGASLMYWTLFTLGLDLSWSINLASKWCERPEWVHMDSRPFASLSRDSGSALGLGIALHTPCYAQIRRAHLGNGQKIACFVLAMGLLVFLEWLGYPPQISLFYIFNFLKYTLW...	0
27	47,044	UN	47,044	P35914	C[N+](C)(C)CC(=O)CC(=O)[O-].CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]>>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[N+](C)(C)C.CC(=O)CC(=O)[O-]	2.3.1.317	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.C[N+](C)(C)CC(=O)CC(=O)O>>CC(=O)CC(=O)O.CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[N+](C)(C)C	MAAMRKALPRRLVGLASLRAVSTSSMGTLPKRVKIVEVGPRDGLQNEKNIVSTPVKIKLIDMLSEAGLSVIETTSFVSPKWVPQMGDHTEVLKGIQKFPGINYPVLTPNLKGFEAAVAAGAKEVVIFGAASELFTKKNINCSIEESFQRFDAILKAAQSANISVRGYVSCALGCPYEGKISPAKVAEVTKKFYSMGCYEISLGDTIGVGTPGIMKDMLSAVMQEVPLAALAVHCHDTYGQALANTLMALQMGVSVVDSSVAGLGGCPYAQGASGNLATEDLVYMLEGLGIHTGVNLQKLLEAGNFICQALNRKTSSKVAQ...	0
28	78,975	UN	78,975	Q2FLB5	C[C@@](O)(CCOP(=O)([O-])[O-])CC(=O)[O-]>>C/C(=C\C(=O)[O-])CCOP(=O)([O-])[O-].[H]O[H]	4.2.1.182	C[C@@](O)(CCOP(=O)(O)O)CC(=O)O>>C/C(=C\C(=O)O)CCOP(=O)(O)O.O	MDTRIKRIIAREILDSRGNPTVEVDITLNNGIRGRAACPSGASTGIHEAVERRDGEKRFGGKGVQGAVQAVMDIISPKLLGRDALEQKSIDSVMIELDGTPNKAKLGANAILTVSMAVARAAANSEDVLLSEYLGPKSTLMPVPCMNIMNGGAHANWQGSDFQEYMIAPVGAPDYPEAVRWGCEVYHSLKSVLKKKGLSTGVGDEGGFAPIVPSNLEPASLIVHAIEEAGYIPGKDIALVLDPASSGFYKDGKYTLKTEKKVLTSEEMTDYYEDMIRTYPIISIEDGLAEDDWEGFAFMTKRLGNTIQIVGDDIFVTNPE...	0
29	81,379	UN	81,379	Q9KQM0	O[C@H]1C[C@H]()O[C@@H]1COP(=O)([O-])O[C@H]1C[C@H]()O[C@@H]1CO.[H]O[H]>>O[C@H]1C[C@H]()O[C@@H]1CO.[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O1.[H+]	null	O[C@H]1C[C@H]()O[C@@H]1COP(=O)(O)O[C@H]1C[C@H]()O[C@@H]1CO.O>>O[C@H]1C[C@H]()O[C@@H]1CO.[C@H]1C[C@H](OP(=O)(O)O)[C@@H](CO)O1	MQESHFFAHLARMKLIQRWPLMRSISSENISEHSLQVAFVAHALAVIKNKKFGGTLNPERIALLAMYHDTSEVLTGDLPTPIKYFNPEIAKEYKKIEAAAERRLLDMLPEELRDDFRPFLISNTADPDESAIVKQADAICAYLKCLEELSAGNHEYAQAKKRLDVTLRERHSEEMAYFLQTFAPSFELTLDEIS	0
30	77,179	UN	77,179	P11935	[H][C@]1([C@@H](O)[C@@H]([NH3+])C(=O)[O-])O[C@@H](N2C=CC(=O)NC2=O)[C@H](O)[C@@H]1O.O=O>>[H][C@]1([C@@H](O)C(N)=O)O[C@@H](N2C=CC(=O)NC2=O)[C@H](O)[C@@H]1O.O=C=O.[H]O[H]	null	N[C@@H](C(=O)O)[C@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.O=O>>NC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.O.O=C=O	MTSKVPVFRLDDLKSGKVLTELAEAVTTKGIFYLTESGLVDDDHTSARETCVDFFKNGSEEEKRAVTLADRNARRGFSALEWESTAVVTETGKYSDYSTCYSMGIGGNLFPNRGFEDVWQDYFDRMYGAAKDVARAVLNSVGAPLAGEDIDDFVECDPLLRLRYFPEVPEDRVAEEEPLRMGPHYDLSTITLVHQTACANGFVSLQCEVDGEFVDLPTLPGAMVVFCGAVGTLATGGKVKAPKHRVKSPGRDQRVGSSRTSSVFFLRPKPDFSFNVQQSREWGFNVRIPSERTTFREWLGGNYVNMRRDKPAAAEAAVPA...	0
31	75,259	UN	75,259	P93762	O=C1C=C(C2=CC(O)=C(O)C=C2)OC2=C1C(O)=C([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=C2.O=O>>O=C1C=C(C2=CC(O)=C(O)C=C2)OC2=C1C(O)=C([C@@H]1O[C@H](CO)[C@@H](O)C(=O)[C@H]1O)C([O-])=C2.[H]OO[H]	1.1.3.50	O=O.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12>>O=C1[C@@H](O)[C@H](c2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)O[C@H](CO)[C@H]1O.OO	MATLPQKDPGYIVIDVNAGTPDKPDPRLPSMKQGFNRRWIGTNIDFVYVVYTPQGACTALDRAMEKCSPGTVRIVSGGHCYEDFVFDECVKAIINVTGLVESGYDDDRGYFVSSGDTNWGSFKTLFRDHGRVLPGGSCYSVGLGGHIVGGGDGILARLHGLPVDWLSGVEVVVKPVLTEDSVLKYVHKDSEGDDGDLFWAHTGGGGGNFGIITKYYFKDLPMSPRGVIASNLHFSWDGFTRDALQDLLTKYFKLARCDWKNTVGKFQIFHQAAEEFVMYLYTSYSNDAEREVAQDRHYHLEADIEQIYKTCEPTKALGGH...	0
32	75,759	UN	75,759	P00184	CCCCCC/C=C/C=C\CCCCCCCC(=O)[O-].[H]O[H]>>CCCCCC/C=C/C(O)CCCCCCCCC(=O)[O-]	null	CCCCCC/C=C/C=C\CCCCCCCC(=O)O.O>>CCCCCC/C=C/C(O)CCCCCCCCC(=O)O	MPSMYGLPAFVSATELLLAVTVFCLGFWVVRATRTWVPKGLKTPPGPWGLPFIGHMLTVGKNPHLSLTRLSQQYGDVLQIRIGSTPVVVLSGLNTIKQALVRQGDDFKGRPDLYSFTLITNGKSMTFNPDSGPVWAARRRLAQNALKSFSIASDPTSASSCYLEEHVSKEANYLVSKLQKVMAEVGHFDPYKYLVVSVANVICAICFGQRYDHDDQELLSIVNLSNEFGEVTGSGYPADFIPVLRYLPNSSLDAFKDLNDKFYSFMKKLIKEHYRTFEKGHIRDITDSLIEHCQDRKLDENANVQLSDDKVITIVLDLFG...	0
33	76,143	UN	76,143	Q0J998	[H][C@]12C[C@]3([H])N(C/C1=C/C)[C@]1([H])C[C@]4(C5=C(C=CC=C5)N[C@@]43O1)[C@@H]2C(=O)OC.C[S+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1O>>[H][C@]12C[C@]3([H])N(C/C1=C/C)[C@]1([H])C[C@]4(C5=C(C=CC=C5)N(C)[C@@]43O1)[C@@H]2C(=O)OC.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[...	null	C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@H]5C(=O)OC.C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O>>C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@H]5C(=O)OC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	MTMAMASMKGENVTVSAAAAPRMKKLASMLCMKGGNGDGSYLNNSQAQALHARRMLHFLEETLDAMMERSSSDKLFTAADLGCSCGSNSLFIVDVIVRRVSEAYESRGRDAPEFQVFFSDLPSNDFNTLFQLLPPLLAPVAGSLEECLAAGEGAATATRPYHAAGVPGTFYGRLFPGESIDVFTSTFSLHWLSQVPEEVGDSASPAYNGGRVFVHRATEAVAAAYKRQFQADLARFLRSRAREMKRGGAMFLACLGRSSGDPADQGGAGLLFGTHFQDAWDDLVQEGVVEGEKRDSFNIPVYAPSLQEFRDVVRADGAFA...	0
34	69,320	UN	69,320	D8QTR2	CSCCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[H]O[H]>>CSCCCC/C([S-])=[NH+]/OS(=O)(=O)[O-].OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	null	CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O>>CSCCCC/C(S)=N/OS(=O)(=O)O.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	MAGPVRCLPPVVEATSIPHAPPVISKEVSEIVNNMLSVAIPAAAAASAQDQRFASQFRCGPEFTTMKAQALEACRKILAENDQGGYTIPAKGLYPYQWNWDSALVSLGLAEMEEERAWEELDRLMSAQWEDGMVPHIVFHKPSSTYFPGPEIWGSPDKPRNTTGITQPPVAAISVRRLLEEAKDKALALAMARKLFPKLLAWHRWFYRARDPEGTGLVATIHPWETGMDNSPAWDEALARVPIDDIPPYVRRDLGHVDAKMRPQKAEYDRYLTLLYRFRALDYDEAKLYYETPFRVTDLCTNCILHKANEDLLWLAGATG...	0
35	13,961	UN	13,961	A5EQ80	C=CC1=C(C)C2=N/C1=C\C1=C(C)C(CCC(=O)[O-])=C(/C=C3\N=C(/C=C4\N/C(=C\2)C(C=C)=C4C)C(C)=C3CCC(=O)[O-])N1.[Mg+2].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H]O[H]>>C=CC1=C(C)/C2=C/C3=C(C=C)C(C)=C4/C=C5/C(C)=C(CCC(=O)[O-])C6=[N+]5[Mg-2]5(N43)N3C(=C6)C(CCC(=O)[O-])=C(C)/C3=C/C...	6.6.1.1	C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O.[Mg+2]>>C=CC1=C(C)C2=Cc3c(C=C)c(C)c4n3[Mg-2]35n6c(c(C)c(CCC(=O)O)c6=CC6=[N+]3C(=C4)C(C)=C6CCC(=O)O)=CC1=[N+]25.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)...	MNVTLRPPLTTAPRRPDGAGSVQVQLDPNVVIGTAKVFSVYGKGGIGKSTTSSNLSVALSKLGKRVLQIGCDPKHDSTFTLTKRLVPTVIDILEQVNFHAEELRPEDFVYQGYNGVMCVEAGGPPAGTGCGGYVVGQTVKLLKEHHLLEDTDVVIFDVLGDVVCGGFAAPLQHADRALIVAANDFDSIFAMNRIVAAIQAKSRNYPVRLGGVIANRSAATDQIDKFNERAGLKTVAHFPDLDVIRKSRLKKCTLFEMEPSPDVERAQNEYLRLAASLLAGVEPMQAVPLKDRDIFDLLGFD	0
36	14,769	UN	14,769	Q88FX9	[H][C@@]1(C2=CC=CN=C2)CCC[NH+]1C..[H]O[H]>>[H][C@@]1(C2=CN=C(O)C=C2)CCC[NH+]1C.[H][H]	1.5.99.4	CN1CCC[C@H]1c1cccnc1.O>>CN1CCC[C@H]1c1ccc(O)nc1	MQTTISLQVNGQPVEVSAMPDTPLLLILRNDLCLNGPKYGCGLGECGACTVIIDGVAARSCVIPLAGAAGRNITTLEGLGSKAAPHPVQQAFIDEQAAQCGYCMNGMIMTAKALLDRIPEPSDEQIRNELSANLCRCGTHVEILRAVRRAAETRRKP	0
37	79,651	UN	79,651	Q0KAA1	O=C([O-])CCC(=O)CC(=O)[O-].CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]>>CC(=O)CC(=O)[O-].CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)[O-]	2.3.1.318	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.O=C(O)CCC(=O)CC(=O)O>>CC(=O)CC(=O)O.CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O	MTQPCIISVAITGSLPRKRDNPAVPITVSEQVESTQAAFEAGATLVHLHVRNDDETPSSEPDRFARVLEGIRKHAPGIITQVSTGGRSGAGRERGGMLSLRPDMASLATGSVNFPTRVYDNPPDLVDWLAAEMKAYAIKPEIEAFDLSMIFQAVAMQQAGKIDGALHIQFVMGIKNAMPVDREVLAFYVHTLRRLAPDATWTGAGIGRDQLTMARWSLELGGHCRTGLEDNVRLDKQTLAPSNAALVSQVAALCEEYGRPVATVAQARALLGLPSMEIDGRSPW	1
38	80,863	UN	80,863	Q54K99	CC1=CC(O)=CC(=O)O1.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]>>CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(O)C=C(C)OC1=O.O=P([O-])([O-])OP(=O)([O-])O	null	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O.Cc1cc(O)cc(=O)o1>>CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)oc1=O.O=P(O)(O)OP(=O)(O)O	MSTTINRNEKTKQVVNKTKEIKTESSQQQQQKPPISKLMGIILATRPWSLTISVTSVLVGSALAFREIREFDSIMLSIILVGAVSLQALGNVVNSFYDCKNGNDTKEKSADRTMFDFGLTEGNIINLIWYLLIQCAICLGLMIFRMDNIKCIVENILPLGAFGFILNISYTAAPIGLKYIGLGDLTIFLCFGPILVQSAFISQTHYHDSLAYFYSIPLALTIVAVLHVNNTRDIKADTEAGSITLASKLGFKNCYYIYAGLYLFAYIYLFKLSLDIDKYILNLPLILIPKIISLINQFKNKKLEDLTEKTGQLSFFFGGL...	0
39	78,819	UN	78,819	Q7RT90	NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-].O=C([O-])CCC(=O)C(=O)[O-]>>NC(=[NH2+])NCCCC(=O)C(=O)[O-].[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	2.6.1.125	N=C(N)NCCC[C@H](N)C(=O)O.O=C(O)CCC(=O)C(=O)O>>N=C(N)NCCCC(=O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O	MEFVKDLKTPEDYINNELKYGAHNYDPIPVVLKRAKGVFVYDVNDKRYYDFLSAYSSVNQGHCHPNILNAMINQAKNLTICSRAFFSVPLGICERYLTNLLGYDKVLMMNTGAEANETAYKLCRKWGYEVKKIPENMAKIVVCKNNFSGRTLGCISASTTKKCTSNFGPFAPQFSKVPYDDLEALEEELKDPNVCAFIVEPIQGEAGVIVPSDNYLQGVYDICKKYNVLFVADEVQTGLGRTGKLLCVHHYNVKPDVILLGKALSGGHYPISAVLANDDIMLVIKPGEHGSTYGGNPLAASICVEALNVLINEKLCENAE...	0
40	66,956	UN	66,956	O67214	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O.NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)...	2.4.1.378	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O.Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[n...	MNVGIFSRWNATCGVSLHAEMIGRELLRRGYPITVFAPYLESASRWWHHKLIRPDEEYVVRCYEELSPDGKEGKIDIEKVLEREIDFLIVESYEKLPYKDVEKLVKILKDKGIPSIAIIHEGDYEDIRYTDMNIFEKVCVFDERYVKEVLKDRVSEEKVEIIPYPCYPVREGSREFAEDGVIKFFSFGRQPKEEYCPYIEGLKVFKRDFPNVKYRIVRAMEPLKIFEDFVEQEERILDYEEIVKELHSADFHLLPKGNTKRVVVSSTLYQVLGTLTLTVVPDNRFFETLPHGEEAPVIFYRDVLELVKELKKASADEEYR...	0
41	78,983	UN	78,983	Q9JHK4	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]>>[H][C@@]12CC[C@H](C)[C@@]13CCC(C)=C3C[C@@]1(C)CCC(C)(C)[C@]12[H].O=P([O-])([O-])OP(=O)([O-])O	4.2.3.224	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O>>CC1=C2C[C@@]3(C)CCC(C)(C)[C@H]3[C@@H]3CC[C@H](C)[C@]23CC1.O=P(O)(O)OP(=O)(O)O	MHGRLKVKTSEEQAEAKRLEREQKLKLYQSATQAVFQKREAGELDESVLELTSQILGANPDFATLWNCRREVLQQLETQKSPEELAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPDSGPQGRLPENVLLRELELVQNAFFTDPNDQSAWFYHRWLLGRAEPHDVLCCLHVSREEACLSVCFSRPLIVGSKMGTLLLTVDEAPLSVEWRTPDGRNRPSHVWLCDLPAASLNDHLPQHTFRV...	0
42	82,167	UN	82,167	Q8Z4G0	CN1C(=O)C2=CC=CN2C=C1CCCNC(N)=[NH2+].O=C([O-])CCC(=O)C(=O)[O-].O=O>>CN1C(=O)C2=C(O)C=CN2C=C1CCCNC(N)=[NH2+].O=C([O-])CCC(=O)[O-].O=C=O	null	Cn1c(CCCNC(=N)N)cn2cccc2c1=O.O=C(O)CCC(=O)C(=O)O.O=O>>Cn1c(CCCNC(=N)N)cn2ccc(O)c2c1=O.O=C(O)CCC(=O)O.O=C=O	MNALTAVKANTDDLAQRHTGFILAPSAQSPRLLALTFTADTTRQFLHQVAQWPVQALEYKSFLRFKIGKILDDLCGNQLQPLLIKTLLNRAQGALLISAEGIDDVAQAEEMVKLATAVAHLIGRSNYDAMSGQYYARFVVKNVDNSDSYLRQPHRVMELHNDGTYVEEVTDYVLMMKIDEQNMEGGNSLLLHLDDWEHLESFFTHPLARRVMRWAAPPSKNVSHDVWHPVFDVDQQGRPVMRYIDQFVQPKDFEEGVWLSELSDALETSQNILSVPVPVGKFLLINNLFWLHGRDRFTPHPDLRRELMRQRGYFAYAASH...	0
43	70,775	UN	70,775	Q95328	O=S(=O)([O-])C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.CC1=C(C)C=C2C(=C1)NC1=C(NC(=O)NC1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].O=O>>O=C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.CC1=C(C)C=C2C(=C1)/N=C1/C(=O)[N-]C(=O)N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].O=S([O-])[O-].[H]O[H].[H+].[H+]	1.14.14.181	Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2.O=O.O=S(=O)(O)C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O>>Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.O.O=C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.O=S(O)O	MWELLAFLLLAIAYFFRPKVKCPGAKYPKSLPYLPLVGSLPFLPRHGHPHVNFFKLQKKYGPIYSLRMGTKTTVMVGHYQLAKEVLIKKGKEFSGRPQVATLNILSDNQKGVAFADHGAPWQLHRKLVRAAFALFKDGNQKLEKIICHETSLLCDLLATQNGQTIDLSSPLFLAVTNVICWICFNSSYMKGDPALETMQNYHKGILETLEKDNVVDIFPALKIFPNKSLEKMRHCVNIRNELLSKIFEKHKENFNSDSITSMLDLLIQAKKNSDNNNTGPDQDSKLLSDKHILATIGDIFGAGVETTTSVVKWIVAFLLH...	0
45	80,251	UN	80,251	O23733	NC(=[NH2+])NCCC[C@@H]1NC(=O)/C(=C/C2=CC=C(O)C(O)=C2)NC1=O.CC(=O)OCC[C@H]([NH3+])C(=O)[O-]>>NC(=[NH2+])NCCC[C@@H]1NC(=O)/C(=C/C2=CC=C(O)C(OCC[C@H]([NH3+])C(=O)[O-])=C2)NC1=O.CC(=O)[O-].[H+]	null	CC(=O)OCC[C@H](N)C(=O)O.N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2ccc(O)c(O)c2)NC1=O>>CC(=O)O.N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2ccc(O)c(OCC[C@H](N)C(=O)O)c2)NC1=O	MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEQKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSVERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTDGKIDGFVSGIGTGGTITGAGKYLKEQNPNVKLYGVEPIESAILSGGKPGPHKIQGIGAGFIPSVLEVDLIDEVVQVSSDESIDMARLLALKEGLLVGISSGAAAAAAIKLAKRPENAGKLFVAVFPSFGERYLSTVLFDATRKEAESMTF...	0
46	81,495	UN	81,495	A0A1R3RGJ2	CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC)[C@@H](O)[C@@H](OCC)C(=O)N[C@H](CC1=CC=C(O)C(Cl)=C1)C(=O)[O-].CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]1O)C1=NC(=O)[N-]C(=O)C1=N2.[H+].[H+]>>CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC...	4.1.1.129	CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC)[C@@H](O)[C@@H](OCC)C(=O)N[C@H](Cc1ccc(O)c(Cl)c1)C(=O)O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C>>CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC)[C@@H](O)[C@@H](OCC)C(=O)N/C=...	MAIPQKATVLVIGGGPGGSYSASALAREGIDTVVLEADVFPRYHIGESLVASIRPFLKFIDLDDTFVNYGFVRKNGAAFKLNNQKEAYTDFILEAGADTFAWNVVRSESDDLMFKHAAKSGAQTFDGVRVTSIEFTDDDDDDDNNTNRPVSASWKAKDGRTGSIEFDYLVDASGRAGITSTKYLKNRTFNNYLKNVASWGYWEGATPYGMGTPVEGQPFFEALQDGSGWVWFIPLHNNTTSIGIVMNQELSTQKKKLSTTTSSRAFYLESLAGARGISRLLDPTTATLTSDIKHASDWSYNASAYGSPYLRIVGDAGAFI...	0
47	69,340	UN	69,340	A1KPL9	C/C=C/SO>>CC/C=[S+]\[O-]	5.3.99.12	C/C=C/SO>>CC/C=[S+]\[O-]	MTDMWDVRITDTSLRDGSHHKRHQFTKDEVGAIVAALDAAGVPVIEVTHGDGLGGSSFNYGFSKTPEQELIKLAAATAKEARIAFLMLPGVGTKDDIKEARDNGGSICRIATHCTEADVSIQHFGLARELGLETVGFLMMAHTIAPEKLAAQARIMADAGCQCVYVVDSAGALVLDGVADRVSALVAELGEDAQVGFHGHENLGLGVANSVAAVRAGAKQIDGSCRRFGAGAGNAPVEALIGVFDKIGVKTGIDFFDIADAAEDVVRPAMPAECLLDRNALIMGYSGVYSSFLKHAVRQAERYGVPASALLHRAGQRKLI...	0
48	80,319	UN	80,319	Q9N0U7	[H][C@]12CC[C@]3(C)C(=CC[C@@]3([H])[C@@H]3C[C@H]([C@@H]4OC4(C)C)O[C@H]3OC(C)=O)[C@]1(C)[C@H](O)C[C@@]1([H])C(C)(C)OC(=O)CC[C@]21C.CC1=C(C)C=C2C(=C1)NC1=C(NC(=O)NC1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].O=O>>[H][C@]12CC[C@]3(C)C(=CC[C@@]3([H])[C@@H]3C[C@H]([C@@H]4OC4(C)C)O[C@H]3OC(C)=O)[C@]1(C)[C@H](O)C[C@@]1([...	null	CC(=O)O[C@@H]1O[C@@H]([C@@H]2OC2(C)C)C[C@H]1[C@@H]1CC=C2[C@]3(C)[C@H](O)C[C@H]4C(C)(C)OC(=O)CC[C@]4(C)[C@H]3CC[C@]21C.Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2.O=O>>CC(=O)O[C@@H]1O[C@@H]([C@@H]2OC2(C)C)C[C@H]1[C@@H]1CC=C2[C@]3(C)[C@H](O)C[C@H]4C(C)(C)OC(=O)C[C@H](O)[C@]4(C)[C@H]3CC[C@...	MWVLLGVFLLTLAYLFWPKTKHSAAKYPRSLPSLPLVGSLLFLPRRGQQHENFFKLQEKYGPIYSFRLGSKTTVMIGHHQLAREVLLKKGKEFSGRPKVATLDILSDNQKGIAFADHGAHWQLHRKLVLNAFALFKDGNLKLEKIINQEANVLCDFLATQHGQSIDLSEPLSLAVTNIISFICFNFSFKNEDPALKAIQNVNDGILEVLSKEILLDIFPALKIFPSKAMEKMKGCVETRNELLNEILEKCQENFTSDSITNLLHILMQAKVNADNNNAGPDQDSKLLSNRHMLATIADIFGAGVETTTSVIKWIVAYLLH...	0
49	81,079	UN	81,079	P50869	[H][C@@]12[C@H](OC(=O)C3=CC=C(O)C=C3)CC3=C(COC3=O)[C@@]1(CO)CCC[C@]2(C)CO.CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]>>[H][C@@]12[C@H](OC(=O)C3=CC=C(O)C=C3)CC3=C(COC3=O)[C@@]1(COC(C)=O)CCC[C@]2(C)CO.CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C...	null	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.C[C@]1(CO)CCC[C@]2(CO)C3=C(C[C@@H](OC(=O)c4ccc(O)cc4)[C@@H]12)C(=O)OC3>>CC(=O)OC[C@]12CCC[C@](C)(CO)[C@@H]1[C@H](OC(=O)c1ccc(O)cc1)CC1=C2COC1=O.CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C...	MKNYFDSPFKGELLSEQVKNPNIKVGRYSYYSGYYHGHSFDECARYLHPDRDDVDKLIIGSFCSIGSGASFIMAGNQGHRHDWASSFPFFYMQEEPAFSSALDAFQRAGDTAIGNDVWIGSEAMIMPGIKIGDGAVIGSRSLVTKDVVPYAIIGGSPAKQIKKRFSDEEISLLMEMEWWNWPLDKIKTAMPLLCSSNIFGLHKYWREFVV	0
50	46,572	UN	46,572	Q9M879	N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC)C()=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.O=O.[H+].[H+]>>N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC=C)C()=O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.[H]O[H].[H]O[H]	1.14.19.40	N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC)C()=O.O=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1>>N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC=C)C()=O.O.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1	MAMAMDRIVFSPSSYVYRPCQARGSRSSRVSMASTIRSATTEVTNGRKLYIPPREVHVQVKHSMPPQKLEIFKSLEGWADETLLTYLKPVEKSWQPTDFLPEPESEGFYDQVKELRERCKELPDDYFVVLVGDMITEEALPTYQTMLNTLDGVRDETGASPTPWAIWTRAWTAEENRHGDLLNKYLYLSGRVDMRQIEKTIQYLIGSGMDPKTENNPYLGFIYTSFQERATFISHGNTARLAKDRGDLKLAQICGTIAADERRHETAYTKIVEKLFEIDPDGTILGLADMMKKKISMPAHLMYDGQDDNLFEHFSTVAQR...	0
51	76,767	UN	76,767	Q9XGW0	CC1=CC2=C(C(=O)C3=C(C=C([O-])C=C3O)C2=O)C(O)=C1.C[S+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1O>>COC1=CC2=C(C(=O)C3=C(O)C=C(C)C=C3C2=O)C(O)=C1.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O	null	C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O>>COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	MGSATNTPQINSDEEENFLFAMQLASASVLPMVLKSAIELDLLELIKKSGAGAFVSPVDLAAQLPTTNPDAHVMLDRILRLLTSYAILECRLKTLPDGGVERLYGLAPVCKFLTKNEDGVSMAPLTLMNQDKVLMESWYHLSDAVVDGGIPFNKAYGMTAFEYHGTDPRFNKVFNQGMSNHSTITMKKILETYTGFDGLKTVVDVGGGTGATLNMIVSKYPSIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSVPKGDAIFMKWICHDWSDEHCVKFLKNCYDALPQNGKVILAECVLPEAPDTGLATKNVVHIDVIMLA...	0
52	81,103	UN	81,103	A0A386JVA3	CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]>>[H][C@@]12CC=C(C)[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@]1(C)CCCC2(C)C	null	CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O>>CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1COP(=O)(O)OP(=O)(O)O	MPLAKLCAKKLSSPLMKLCYPNLNGKLPFSNLSNILDNSSLKFHSCNPHITCRGLSTVALRPQTITKDDKRDFMAVFPDIVRDLTQLNPGISDLSTLISKIMQYNVSGGKKVRGLTVVYSYRMLAPDHALTPENIRLAQILGWCVEMLQGFFLVIDDLADQSITRRGRPCWYRNPDVGLRAGSDALLIQSGTFQLLQQHCKDREFYIDLVELFLDAVRRTTYGQTLDHVSSFPNITHLTMDRYNFITKYKTSYYTFHLPVATAMYMAGIYNTELHRQAKSVLLEMGHYFQVQDDYLDVFGDEEVIGKIGTDIQEGKCTWL...	0
53	46,784	UN	46,784	P48622	OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC()=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.O=O.[H+].[H+]>>OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC()=O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.[H]O[H].[H]O[H]	1.14.19.36	OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC()=O.O=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1>>OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC()=O.O.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1	MASSVLSECGFRPLPRFYPKHTTSFASNPKPTFKFNPPLKPPSSLLNSRYGFYSKTRNWALNVATPLTTLQSPSEEDTERFDPGAPPPFNLADIRAAIPKHCWVKNPWMSMSYVVRDVAIVFGLAAVAAYFNNWLLWPLYWFAQGTMFWALFVLGHDCGHGSFSNDPRLNSVAGHLLHSSILVPYHGWRISHRTHHQNHGHVENDESWHPLPESIYKNLEKTTQMFRFTLPFPMLAYPFYLWNRSPGKQGSHYHPDSDLFLPKEKKDVLTSTACWTAMAALLVCLNFVMGPIQMLKLYGIPYWIFVMWLDFVTYLHHHGH...	0
54	79,299	UN	79,299	A0QUA1	[NH3+]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[O-].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O>>O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.O=P([O-])([O-])OP(=O)([O-])O.[H+]	null	NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1.O=P(O)(O)OP(=O)(O)O	MNVLSAALTEAMTTSSADLVVFEPETRTWHRHPWGQVHLRAQNVAERIGQDGSSAVGIVGEPTVEGVAAILGALLAGSAVSILPGLVRGADPDQWADSTLNRFANIGVTTVFSHGSYLEQLRTRDSSLVIHDDAEVAHAQRSTTLELGAPLGEFAVLQGTAGSTGTPRTAQLRPDAVLANLRGLAERVGLAGSDIGCSWLPLYHDMGLTFLLSAAVGGTETWQAPTTAFASAPFSWVHWLTESRATLTAAPNMAYGLIGKYSRRLTDVDLSAMRFALNGGEPVDIDGTARFGTELSRFGFDPGALSPSYGLAESSCAVTV...	0
55	77,955	UN	77,955	K4GHR9	[H][C@@]12C/C=C3/C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCCC(C)C.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1>>[H][C@@]12CC=C3C[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H...	null	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C.O=c1ccn([C@...	MVSEITHKSYPLHFVLFPFMAQGHMIPMVDIARLLAQRGVKITIVTTPHNAARFENVLSRAIESGLPISIVQVKLPSQEAGLPEGNETFDSLVSMELLVPFFKAVNMLEEPVQKLFEEMSPQPSCIISDFCLPYTSKIAKKFNIPKILFHGMCCFCLLCMHVLRKNREILENLKSDKEHFVVPYFPDRVEFTRPQVPMATYVPGEWHEIKEDIVEADKTSYGVIVNTYQELEPAYANDYKEARSGKAWTIGPVSLCNKVGADKAERGNKADIDQDECLKWLDSKEEGSVLYVCLGSICSLPLSQLKELGLGLEESQRPFI...	0
56	46,572	UN	46,572	P28645	N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC)C()=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.O=O.[H+].[H+]>>N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC=C)C()=O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.[H]O[H].[H]O[H]	1.14.19.40	N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC)C()=O.O=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1>>N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC=C)C()=O.O.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1	MALNLNPVSTPFQCRRLPSFSPRQTPSRRSPKFFMASTLSSSSPKEAESLKKPFSPPREVHVQVTHSMPQEKIEIFKSLEGWAEENLLVHLKPVEKCWQPQDYLPDPASEDFRDQVKEIQERAKEIPDDLYVVLVGDMITEEALPTYQTMLNTLDGAKDETGASPTSWAVWTRAWTAEENRHGDLLNKYLYLSGRVDMRSIEKTIQYLIGSGMDPRTENNPYLGFVYTSFQERATFVSHGNSARLAKEHGDLKMAQICGIIASDEKRHETAYTKIVEKLFEIDPDATVLAFADMMKKKISMPAHLMYDGRDDNLFDHFSA...	0
57	22,464	UN	22,464	O81928	[NH3+][C@@H](CC1=CC=C(O)C=C1)C(=O)[O-].CC1=C(C)C=C2C(=C1)NC1=C(NC(=O)NC1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].O=O>>O=C([O-])[C@H](CC1=CC=C(O)C=C1)NO.CC1=C(C)C=C2C(=C1)/N=C1/C(=O)[N-]C(=O)N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].[H]O[H].[H+].[H+]	null	Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2.N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=O>>Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.O.O=C(O)[C@H](Cc1ccc(O)cc1)NO	MDLLLLEKTLLALFIAATIAITISKLRGKRFKLPPGPIPVPVFGNWLQVGDDLNHRNLTDLAKRFGDIFLLRMGQRNLVVVSSPELAKEVLHTQGVEFGSRTRNVVFDIFTGKGQDMVFTVYGTLAEMRRIMTVPFFTNKVVQQYRFGWEFEAQSVVDDVKKNPEACSSGIVLRRRLQLMMYNIMYRIMFDRRFESEEDPLFVKLKALNGERSRLAQSFEYNYGDFIPILRPFLKGYLKLCKEVKDRRLQLFKDYFVDERKKLGSTKSTTNEGLKCAIDHILDAQQKGEINDDNVLYIVENINVAAIETTLWSIEWGIAE...	0
58	76,503	UN	76,503	Q81WT0	COC1=CC(/C=C/C(=O)[O-])=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[H]O[H]>>COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(C=O)=C1.CC(=O)[O-]	4.1.2.65	COc1cc(/C=C/C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O>>CC(=O)O.COc1cc(C=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	MKNERHVLIVFPHPDDESYCVAGTILAYTQRNVPLTYVCLTLGEMGRAMGNPPFATRESLYAIREKELKRATNILGIKDLRMMGYRDKTLEFETPGELRRVIQKCVEELNPSLVISFYPGYAVHPDHDATGEAVAEALATIPENKRPTFYAVAFANNHEAEIGPPHVKNEVKEYVPKKLEALQAHASQFATKVTELKREYEDGVTETVEWLEREPFWIYPFKDKNK	0
59	78,091	UN	78,091	Q921A4	C=CC1=C(C)/C2=C/C3=C(C=C)C(C)=C4/C=C5/C(C)=C(CCC(=O)[O-])C6=[N+]5[Fe-2]5(N43)N3C(=C6)C(CCC(=O)[O-])=C(C)/C3=C/C1=[N+]25.[N]=O.O=O>>C=CC1=C(C)/C2=C/C3=C(C=C)C(C)=C4/C=C5/C(C)=C(CCC(=O)[O-])C6=[N+]5[Fe-]5(N43)N3C(=C6)C(CCC(=O)[O-])=C(C)/C3=C/C1=[N+]25.O=[N+]([O-])[O-]	null	C=CC1=C(C)C2=Cc3c(C=C)c(C)c4n3[Fe-2]35n6c(c(C)c(CCC(=O)O)c6=CC6=[N+]3C(=C4)C(C)=C6CCC(=O)O)=CC1=[N+]25.O=O.[N]=O>>C=CC1=C(C)C2=Cc3c(C=C)c(C)c4n3[Fe-]35n6c(c(C)c(CCC(=O)O)c6=CC6=[N+]3C(=C4)C(C)=C6CCC(=O)O)=CC1=[N+]25.O=[N+]([O-])[O-]	MEKVPGDMEIERRERNEELSEAERKAVQATWARLYANCEDVGVAILVRFFVNFPSAKQYFSQFKHMEDPLEMERSPQLRKHACRVMGALNTVVENLHDPDKVSSVLALVGKAHALKHKVEPMYFKILSGVILDVIAEEFANDFPVETQKAWTKLRGLIYSHVTAAYKEVGWVQQVPNTTTLPATLPSSGP	1
60	64,168	UN	64,168	P06834	CC[C@]([NH3+])(CO)C(=O)[O-]>>CC[C@H]([NH3+])C(=O)[O-].[H]C([H])=O	null	CC[C@](N)(CO)C(=O)O>>C=O.CC[C@H](N)C(=O)O	MSMRIPKAASVNDEQHQRIIKYGRALVLDIVEQYGGGHPGSAMGAMAIGIALWKYTLKYAPNDPNYFNRDRFVLSNGHVCLFQYIFQHLYGLKSMTMAQLKSYHSNDFHSLCPGHPEIEHDAVEVTTGPLGQGISNSVGLAIATKNLAATYNKPGFDIITNKVYCMVGDACLQEGPALESISLAGHMGLDNLIVLYDNNQVCCDGSVDIANTEDISAKFKACNWNVIEVENASEDVATIVKALEYAQAEKHRPTLINCRTVIGSGAAFENHCAAHGNALGEDGVRELKIKYGMNPAQKFYIPQDVYDFFKEKPAEGDKLV...	0
61	75,779	UN	75,779	Q9TUI8	CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)[O-].[H]O[H]>>CC/C=C\C/C=C\C[C@@H](O)CC/C=C\CCCCC(=O)[O-]	null	CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O.O>>CC/C=C\C/C=C\C[C@@H](O)CC/C=C\CCCCC(=O)O	MVQEELWAAFSGPSGVALACCLVAAALALRWSSRRMARGAAARARQRQQAALETMDKAAQRFRLQNPDLDSEMLLALPLPQLVQKVRSGELSPEAVLFSYLQKAWEVNRGTNCVTTYLADCEAQLCQAPGQGLLYGVPVSLKECFSCKGHDSTLGLSRNQGTPAECDCVVVQVLKLQGAVPFVHTNVPQSMFSYDCSNPLFGQTTNPWMSSKSPGGSSGGEGALIAAGGSPLGLGTDIGGSIRFPSAFCGICGIKPTGNRISKSGLKGSVYGQVAVQLSVGPMARDVESLALCLRALLCEDMFRLDPTVPPLPFNEEVYA...	0
62	74,523	UN	74,523	Q28IN4	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-].C[S+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1O.C[S+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1O>>C[NH+](C)CCCC[C@H]([NH3+])C(=O)[O-].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O.NC1=NC=NC2...	null	C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.NCCCC[C@H](N)C(=O)O>>CN(C)CCCC[C@H](N)C(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	MHPEAKEPDCGFSEVLPRELGSLFSDTYTEESHYAFCGTELRITQHYGANLGVAAPVWDAALFLCGYFEEQKLDFKGKKVIELGAGTGIVGILVSLLGGHVTLTDLPHALSQIQKNVSANVSSNNPPQVCALSWGLDQEKFPQDYDFVLGADIVYLHDTYPLLIQTLQYLCGPQTSIFLSSKMRQEHGTMHFFQDILPQYFASELVKRNKDEEINIYKVTRYQN	0
63	69,412	UN	69,412	Q9SZ54	CC(C)(C)OO.[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-].[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]>>CC(C)(C)O.[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-].[H]O[H]	null	CC(C)(C)OO.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O>>CC(C)(C)O.N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O.O	MAFSYASFSTPFNGFAANPSPITSAFLGPSLRFSTRTSKTRNPSNGVSVKSSNSHRFLVKSKNFSVYARAAAEKSVHDFTVKDIDGNDVSLDKFKGKPLLIVNVASRCGLTSSNYSELSQLYEKYKNQGFEILAFPCNQFGGQEPGSNPEIKQFACTRFKAEFPIFDKVDVNGPSTAPIYKFLKSNAGGFLGDIIKWNFEKFLVDKKGKVVERYPPTTSPFQIEKDIQKLLAA	0
64	80,647	UN	80,647	A6XIG6	CS(=O)(=O)[O-].[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe+]2[SH]3[Fe+]41.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe+]2[SH]3[Fe+]41.[H]O[H]>>[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe]2[SH]3[Fe+]41.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe]2[SH]3[Fe+]41.C([H])=O.O=S([O-])[O-].[H+].[H+].[H+]	null	CS(=O)(=O)O.O.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe+]2[SH]3[Fe+]41.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe+]2[SH]3[Fe+]41>>C=O.O=S(O)O.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe]2[SH]3[Fe+]41.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe]2[SH]3[Fe+]41	MSEQAVEVSPKCLGPQHHINPLRFVMPPGSWDTHFHVFGPTTKYPYSETRKYTPPDSPFEEYVKLMLALGIERGVCVHPNIHGPDNSVTLDAVERSEGRFLAIVKIAPDVTLPQLKEMKKKGACGVRFAFNPEHGSGELDTALFDRVVQWCGELDWCVNLHFASNAIHSLAERLSQLTIPTLIDHFGRVHPTKGVDQPDFKTLVDLMRLPHMWVKLTGADRISRNSPSYQDVVPLARTLVDVAPDRVIWGTDWPHSGYFDVKRMPNDGDLTNLLLDFAPSEEQRRRILVDNPSRLFGQVAKGA	0
65	79,255	UN	79,255	W6QRN8	C[C@H]1CCCC(=O)CCC/C=C/C2=CC(O)=CC(O)=C2C(=O)O1.[H]O[H]>>C[C@H](O)CCCC(=O)CCC/C=C/C1=C(C(=O)[O-])C(O)=CC(O)=C1.[H+]	null	C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1.O>>C[C@H](O)CCCC(=O)CCC/C=C/c1cc(O)cc(O)c1C(=O)O	MDYLIIIRITAVAVVLYLTRYVCCLYLHLQDVPGPLFAKFTNLQRVWWVKSGRAHEYHRRMHAVYGPAVRFGPNMVSISDPRTIPAIYPSRPGFPKSDFYRTQKPYTPNKGAMPAVFNSQDEDLHKRLRSPIAPLYSMTNVVKLESFVDQTLAVLLEQLDGRFLGSNDVPFDLGSWLQYFAFDSMGTLTFSRRYGFLEQGRDMNGILGEIWKFMKRVSVMGQIPWFDEFCNTNPFIALFRSPTGFGVLKVVDKFILQRLAPREKDEVSDEKDMLSQFLNIQASNPDVMPWAPRAWTFSNIMAGSDSTANVMRTIMYNLLV...	0
66	66,716	UN	66,716	C6C0W4	O=S(=O)([O-])C[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O.[H]C(=O)[C@H](O)COP(=O)([O-])[O-]>>O=P([O-])([O-])OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O.[H]C(=O)[C@H](O)CS(=O)(=O)[O-]	2.2.1.14	O=C[C@H](O)COP(=O)(O)O.O=S(=O)(O)C[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O>>O=C[C@H](O)CS(=O)(=O)O.O=P(O)(O)OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O	MEFFLDTANLEEIRKAKAQGLMDGVTTNPTLLSREGGDWRKQAEAICAEVEGPVSLEVVGESAEEMIREAEDLASFGDNVVIKVPMTNEGLVATESLYRKGVKTNVTLVFSPLQALLAAKAGATYVSPFVGRLDGIAHDGMELIRQIRTIFDNYDFPTKILVASIRHPMHVLDSALIGADVATIPYSVISQLAAHPLTDKGLAAFNADWEKLTK	0
67	76,995	UN	76,995	P37853	[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe]2[SH]3[Fe+]41.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe]2[SH]3[Fe+]41.NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C4N=CN=C5N)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)=C1.[H+]>>[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe+]2[SH]3[Fe+]41.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe+]2[SH]...	1.18.1.2	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe]2[SH]3[Fe+]41.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe]2[SH]3[Fe+]41>>NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O...	RRLLKDLDIRINQIIPEGGSVEDSKNLPKARFNLIPYREVGLMTAMYLNKEFGMPYVSTTPMGAVDMAECIRQIKKYIDTLAAPILSSKRVDYESYIDGQTRFV	0
68	77,967	UN	77,967	A8Z2S0	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]>>[H][C@@]12/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@@]1([H])C2(C)C.O=P([O-])([O-])OP(=O)([O-])O	4.2.3.221	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O>>C/C1=C\CC/C(C)=C/CC/C(C)=C/[C@@H]2[C@@H](CC/C(C)=C/CC/C(C)=C/CC1)C2(C)C.O=P(O)(O)OP(=O)(O)O	MYDIKKWRHIFKLDPAKHISDDDLDAICMSQTDAIMIGGTDDVTEDNVIHLMSRVRRYPLPLVLEISNIESVMPGFDFYFVPTVLNSTDVVFHNGTLLEALKTYGHSIDFEEVIFEGYVVCNADSKMAKHTKANTDLTTEDLEAYAQMVNHMYRLPVMYIEYSGIYGDVSKVQAVSEHLTETQLFYGGGISSEQQATEMAAIADTIIVGDIIYKDIKKALKTVKIKESSK	0
69	62,565	LR	62,564	W8X9R6	[H][C@@]1(C(=C)C)CC=C(C)CC1..[H]O[H]>>C=C(C)[C@@H]1CC=C(CO)CC1.[H][H]	1.17.99.8	C=C(C)[C@@H]1CC=C(C)CC1.O>>C=C(C)[C@@H]1CC=C(CO)CC1	MANPKSEYDVIIVGGGLNGLATGAYLQKAGLSVGIFERRDESGTFCATEEVLFPGVKLNLHASLLVTHFGPAMVDLELEKFGLELCKPAGAEYGYFYPFLDGNAAMFAHYDARKTYEMWQRISPKDAETYRKVANFLGPRQDVILQQALCSKHTDESFLQFLDEFSDVPVFPKDWLFMSGFEFVENLFEHEQIRVGLLSSAAMAADDLKSRLAGPLSILAALCGFTSNFYTARGGSHDVVHALVRCFVLHGGKIFYNCPVEKIIIEDKKAKGIVLSSISCYPDAEFKAGKAVISDLSAQTTFLGLVGEEHLSVSARASLK...	1
70	76,095	UN	76,095	P00187	CC1=C[C@H](O/C=C(C=O)\C=C\C2=C(C)CCCC2(C)C)OC1=O.CC1=C(C)C=C2C(=C1)NC1=C(NC(=O)NC1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].O=O>>CC1=C[C@H](O/C=C(\C=C\C2=C(C)CCCC2(C)C)C(=O)[O-])OC1=O.CC1=C(C)C=C2C(=C1)/N=C1/C(=O)[N-]C(=O)N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].[H]O[H].[H+].[H+]	null	CC1=C[C@H](O/C=C(C=O)\C=C\C2=C(C)CCCC2(C)C)OC1=O.Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2.O=O>>CC1=C[C@H](O/C=C(\C=C\C2=C(C)CCCC2(C)C)C(=O)O)OC1=O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.O	MAMSPAAPLSVTELLLVSAVFCLVFWAVRASRPKVPKGLKRLPGPWGWPLLGHLLTLGKNPHVALARLSRRYGDVFQIRLGSTPVVVLSGLDTIKQALVRQGDDFKGRPDLYSSSFITEGQSMTFSPDSGPVWAARRRLAQDSLKSFSIASNPASSSSCYLEEHVSQEAENLIGRFQELMAAVGRFDPYSQLVVSAARVIGAMCFGRRFPQGSEEMLDVVRNSSKFVETASSGSPVDFFPILRYLPNRPLQRFKDFNQRFLRFLQKTVREHYEDFDRNSIQDITGALFKHSEKNSKANSGLIPQEKIVNLVNDIFGAGFD...	0
71	64,168	UN	64,168	Q9P0Z9	CC[C@]([NH3+])(CO)C(=O)[O-]>>CC[C@H]([NH3+])C(=O)[O-].[H]C([H])=O	null	CC[C@](N)(CO)C(=O)O>>C=O.CC[C@H](N)C(=O)O	MAAQKDLWDAIVIGAGIQGCFTAYHLAKHRKRILLLEQFFLPHSRGSSHGQSRIIRKAYLEDFYTRMMHECYQIWAQLEHEAGTQLHRQTGLLLLGMKENQELKTIQANLSRQRVEHQCLSSEELKQRFPNIRLPRGEVGLLDNSGGVIYAYKALRALQDAIRQLGGIVRDGEKVVEINPGLLVTVKTTSRSYQAKSLVITAGPWTNQLLRPLGIEMPLQTLRINVCYWREMVPGSYGVSQAFPCFLWLGLCPHHIYGLPTGEYPGLMKVSYHHGNHADPEERDCPTARTDIGDVQILSSFVRDHLPDLKPEPAVIESCM...	0
72	80,263	UN	80,263	Q0I607	COC1=CC=C(/C=C2\NC(=O)[C@H](CCCNC(N)=[NH2+])NC2=O)C=C1OCC[C@H](NC(=O)C[C@](O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-].[NH3+][C@@H](CC(=O)[O-])C(=O)[O-].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O>>COC1=CC=C(/C=C2\NC(=O)[C@H](CCCNC(N)=[NH2+])NC2=O)C=C1OCC[C@H](NC(=O)C[C@](O)(CC(=O)N...	null	COc1ccc(/C=C2\NC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1OCC[C@H](NC(=O)C[C@](O)(CC(=O)O)C(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>COc1ccc(/C=C2\NC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1OCC[C@H](NC(=O)C[C@](O)(CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O.Nc1ncnc2c1ncn2[C...	MGRATKVVLAYSGGVDTSVCIPYLKQEWGVEEVITFAADLGQGDELEPIRLKALEAGATQSLVGDLIKPFIEEFAFPAIRANALYEGRYPLSTALARPLIARRLVEVAREVGADAVAHGCTGKGNDQVRFDVAIASLAPDLKVLTPAREWGMSREETIAYGERFGMPSPVSKKSPYSIDLNLLGRSIEAGPLEDPMVAPPEEVFAMTRSVDQTPNDAEEIEIQFEGGNPVAINGKRLEPVSLIREANLLAGTHGIGRLDMIENRVVGIKSREIYETPGLLLLIQAHQELESLTLAADVLRTKRQLEMQWADLVYQGLWFG...	0
73	13,961	UN	13,961	Q695L6	C=CC1=C(C)C2=N/C1=C\C1=C(C)C(CCC(=O)[O-])=C(/C=C3\N=C(/C=C4\N/C(=C\2)C(C=C)=C4C)C(C)=C3CCC(=O)[O-])N1.[Mg+2].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H]O[H]>>C=CC1=C(C)/C2=C/C3=C(C=C)C(C)=C4/C=C5/C(C)=C(CCC(=O)[O-])C6=[N+]5[Mg-2]5(N43)N3C(=C6)C(CCC(=O)[O-])=C(C)/C3=C/C...	6.6.1.1	C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O.[Mg+2]>>C=CC1=C(C)C2=Cc3c(C=C)c(C)c4n3[Mg-2]35n6c(c(C)c(CCC(=O)O)c6=CC6=[N+]3C(=C4)C(C)=C6CCC(=O)O)=CC1=[N+]25.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)...	MKIAVYGKGGIGKSTTSCNISVALARRGQKVLQIGCDPKHDSTFTLTGFLIPTIIDTLQSKDYHYEDIWPEDVIHKGYGGVDCVEAGGPPAGAGCGGYVVGETVKLLKELNAFYEYDIILFDVLGDVVCGGFAAPLNYADYCVIITDNGFDALFAANRITASIREKARTHPLRLAGLVGNRTSKRDLIHKYVEACPMPVIEVLPIIEDIRVSRVKGKTLFEMVGSEPSLNYVCKYYLDIADQILSQPEGIVPKEIPDRELFSLLSDLYLNPIGGGGQKKKNQENLLGFTRI	0
74	80,651	UN	80,651	Q0QLF7	[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe+]2[SH]3[Fe+]41.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe+]2[SH]3[Fe+]41.C([H])=O.[H]O[H]>>[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe]2[SH]3[Fe+]41.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe]2[SH]3[Fe+]41.[1]C(=O)[O-].[H+].[H+].[H+]	null	C=O.O.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe+]2[SH]3[Fe+]41.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe+]2[SH]3[Fe+]41>>[1]C(=O)O.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe]2[SH]3[Fe+]41.[SH]12[Fe]3[SH]4[Fe]1[SH]1[Fe]2[SH]3[Fe+]41	MFKIDEEKCKKCRMCVKECPVHAVYYEKKDKGAIVEITEKCVECGICKRVCKFGAIENDAPLESVITCSSCPIQCKVPLGETGACTRYRNVGGKLVRDRELVVEALEQKEAADNIKKPIITAVGAGTNYPCSKPAPHIVSECRDGVDVVTVVTEAPLSYSGLVIKLDTNTYIGEEGDPVYRDGKVVGMVNTEEYGSKMIAIGGANRLTGDNGFATARTIVELANGEEVELKVNKKIVLKLKAGVAPVIDGVEESIMRIGCGSATVGLFAKRMKDAVDECIVIDHHVIGLCSEHLAGEAVGMTWSGIIPNATKSSRGRYFG...	0
75	77,179	UN	77,179	P18548	[H][C@]1([C@@H](O)[C@@H]([NH3+])C(=O)[O-])O[C@@H](N2C=CC(=O)NC2=O)[C@H](O)[C@@H]1O.O=O>>[H][C@]1([C@@H](O)C(N)=O)O[C@@H](N2C=CC(=O)NC2=O)[C@H](O)[C@@H]1O.O=C=O.[H]O[H]	null	N[C@@H](C(=O)O)[C@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.O=O>>NC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.O.O=C=O	MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA	0
76	58,824	UN	58,824	P21395	COC1=C(C)C(=O)C(C)=C(CC/C(C)=C/C(C)=C/C2=CC=C([N+](=O)[O-])C=C2)O1.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.O=O.O=O.[H+].[H+].[H+].[H+]>>[H][C@]1(C2=C(C)C(=O)C(C)=C(OC)O2)C/C(=C/C(C)=C/C2=CC=C([N+](=O)[O-])C=C2)CO1.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.[H]O[H].[H]O[H].[H]O[H]	1.14.15.37	COc1oc(CC/C(C)=C/C(C)=C/c2ccc([N+](=O)[O-])cc2)c(C)c(=O)c1C.O=O.O=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1>>COc1oc([C@H]2C/C(=C/C(C)=C/c3ccc([N+](=O)[O-])cc3)CO2)c(C)c(=O)c1C.O.O.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1	MDTLRYYLIPVVTACGLIGFYYGGYWVWLGAATFPALMVLDVILPKDFSARKVSPFFADLTQYLQLPLMIGLYGLLVFGVENGRIELSEPLQVAGCILSLAWLSGVPTLPVSHELMHRRHWLPRKMAQLLAMFYGDPNRDIAHVNTHHLYLDTPLDSDTPYRGQTIYSFVISATVGSVKDAIKIEAETLRRKGQSPWNLSNKTYQYVALLLALPGLVSYLGGPALGLVTIASMIIAKGIVEGFNYFQHYGLVRDLDQPILLHHAWNHMGTIVRPLGCEITNHINHHIDGYTRFYELRPEKEAPQMPSLFVCFLLGLIPPL...	0
77	80,319	UN	80,319	P05093	[H][C@]12CC[C@]3(C)C(=CC[C@@]3([H])[C@@H]3C[C@H]([C@@H]4OC4(C)C)O[C@H]3OC(C)=O)[C@]1(C)[C@H](O)C[C@@]1([H])C(C)(C)OC(=O)CC[C@]21C.CC1=C(C)C=C2C(=C1)NC1=C(NC(=O)NC1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].O=O>>[H][C@]12CC[C@]3(C)C(=CC[C@@]3([H])[C@@H]3C[C@H]([C@@H]4OC4(C)C)O[C@H]3OC(C)=O)[C@]1(C)[C@H](O)C[C@@]1([...	null	CC(=O)O[C@@H]1O[C@@H]([C@@H]2OC2(C)C)C[C@H]1[C@@H]1CC=C2[C@]3(C)[C@H](O)C[C@H]4C(C)(C)OC(=O)CC[C@]4(C)[C@H]3CC[C@]21C.Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2.O=O>>CC(=O)O[C@@H]1O[C@@H]([C@@H]2OC2(C)C)C[C@H]1[C@@H]1CC=C2[C@]3(C)[C@H](O)C[C@H]4C(C)(C)OC(=O)C[C@H](O)[C@]4(C)[C@H]3CC[C@...	MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLH...	0
78	79,847	UN	79,847	Q8A2S5	P(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OC(=O)[C@@H](N)CC1=CC=C(O)C=C1.P(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]>>NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC1=O.P(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O.P(=O)...	null	P(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC(=O)[C@@H](N)CCCNC(=N)N.P(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OC(=O)[C@@H](N)Cc1ccc(O)cc1>>P(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.P(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c...	MNFVEELRWRGMLQDIMPGTEELLNKEQVTAYLGIDPTADSLHIGHLCGVMILRHLQRCGHKPLALIGGATGMIGDPSGKSAERNLLNEETLRHNQACIKKQLAKFLDFESDVPNRAELVNNYDWMKEFSFLDFVREVGKHITVNYMMAKDSVKRRLNGEARDGLSFTEFTYQLLQGYDFLHLYETKGCKLQMGGSDQWGNITTGAELIRRTNGGEVFALTCPLITKADGGKFGKTESGNIWLDPRYTSPYKFYQFWLNVSDSDAERYIKIFTSIEKEEIEALVAEHQQAPHLRALQKRLAKEVTIMVHSEEDYNAAVDA...	0
79	81,379	UN	81,379	B7M5X0	O[C@H]1C[C@H]()O[C@@H]1COP(=O)([O-])O[C@H]1C[C@H]()O[C@@H]1CO.[H]O[H]>>O[C@H]1C[C@H]()O[C@@H]1CO.[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O1.[H+]	null	O[C@H]1C[C@H]()O[C@@H]1COP(=O)(O)O[C@H]1C[C@H]()O[C@@H]1CO.O>>O[C@H]1C[C@H]()O[C@@H]1CO.[C@H]1C[C@H](OP(=O)(O)O)[C@@H](CO)O1	MKQSHFFAHLSRLKLINRWPLMRNVRTENVSEHSLQVAMVAHALAAIKNRKFGGNVNAERIALLAMYHDASEVLTGDLPTPVKYFNSQIAQEYKAIEKIAQQKLVDMVPEELRDIFAPLIDEHAYSDEEKSLVKQADALCAYLKCLEELAAGNNEFLLAKTRLEATLEARRSQEMDYFMEVFVPSFHLSLDEISQDSPL	0
80	74,527	UN	74,527	E0WN94	C[NH+](C)CCCC[C@H]([NH3+])C(=O)[O-].[H+]>>C[NH+](C)CCCCC[NH3+].O=C=O	null	CN(C)CCCC[C@H](N)C(=O)O>>CN(C)CCCCCN.O=C=O	MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSALPNIRPFYAVKCNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLLRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTAAAVAVKSALKQRFDDEPELTIIAEPGRFFAETAFTLATTIIGKRV...	0
81	82,567	UN	82,567	Q8R2Y0	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)([O-])OC[C@H](O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO>>CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)([O-])OC[C@@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCC.OCC(O)CO	null	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OC[C@H](O)CO>>CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OC[C@@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCC.OCC(O)CO	MDLDVVNMFVIAGGTLAIPILAFVASFLLWPSALIRIYYWYWRRTLGMQVRYAHHEDYQFCYSFRGRPGHKPSILMLHGFSAHKDMWLSVVKFLPKNLHLVCVDMPGHEGTTRSSLDDLSIVGQVKRIHQFVECLKLNKKPFHLIGTSMGGHVAGVYAAYYPSDVCSLSLVCPAGLQYSTDNPFVQRLKELEESAAIQKIPLIPSTPEEMSEMLQLCSYVRFKVPQQILQGLVDVRIPHNSFYRKLFLEIVNEKSRYSLHENMDKIKVPTQIIWGKQDQVLDVSGADILAKSISNSQVEVLENCGHSVVMERPRKTAKLI...	0
82	75,003	UN	75,003	Q9QXG4	O=C([O-])CS(=O)(=O)[O-].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS>>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H...	null	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=C(O)CS(=O)(=O)O>>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)...	MGLPEERRKSGSGSRAREETGAEGRVRGWSPPPEVRRSAHVPSLQRYRELHRRSVEEPREFWGNIAKEFYWKTACPGPFLQYNFDVTKGKIFTEWMKGATTNICYNVLDRNVHEKKLGDKVAFYWEGNEPGETTKITYRELLVQVCQFSNVLRKQGIQKGDRVAIYMPMILELVVAMLACARLGALHSIVFAGFSAESLCERILDSSCCLLITTDAFYRGEKLVNLKELADESLEKCREKGFPVRCCIVVKHLGRAELGMNDSPSQSPPVKRPCPDVQICWNEGVDLWWHELMQQAGDECEPEWCDAEDPLFILYTSGST...	0
83	66,956	UN	66,956	Q4KXC9	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O.NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)...	2.4.1.378	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O.Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[n...	MSLRILDMISVIMAVHRYDKYVDISIDSILNQTYSDFELIIIANGGDCFEIAKQLKHYTELDNRVKIYTLEIGQLSFALNYAVTKCKYSIIARMDSDDVSLPLRLEKQYMYMLQNDLEMVGTGIRLINENGEFIKELKYPNHNKINKILPFKNCFAHPTLMFKKDVILKQRGYCGGFNSEDYDLWLRILNECPNIRWDNLSECLLNYRIHNKSTQKSALAYYECASYSLREFLKKRTITNFLSCLYHFCKALIK	0
84	77,651	UN	77,651	A6U1N4	C/C=C/CCCCC/C=C/C1=C(CC(=O)[O-])C(=O)OC1=O.C/C=C/CCCCC/C=C/C1=C(CC(=O)[O-])C(=O)OC1=O.[H+]>>[H][C@@]12/C3=C(\C[C@@]4(CC(=O)[O-])C(=O)OC1(O)C4=C[C@H](CCCCC/C=C/C)[C@H]2CCCCC/C=C/C)C(=O)OC3=O.O=C=O	null	C/C=C/CCCCC/C=C/C1=C(CC(=O)O)C(=O)OC1=O.C/C=C/CCCCC/C=C/C1=C(CC(=O)O)C(=O)OC1=O>>C/C=C/CCCCC[C@@H]1[C@@H](CCCCC/C=C/C)C=C2C3(O)OC(=O)[C@]2(CC(=O)O)CC2=C(C(=O)OC2=O)[C@@H]13.O=C=O	MTNERKEVSEAPVNFGANLGLMLDLYDDFLQDPSSVPEDLQVLFSTIKNDDSIVPALKSTSSQNSDGTIKRVMRLIDNIRQYGHLKADIYPVNPPKRKHVPKLEIEDFDLDQQTLEGISAGIVSDHFADIYDNAYEAILRMEKRYKGPIAFEYTHINNNTERGWLKRRIETPYKVTLNNNEKRALFKQLAYVEGFEKYLHKNFVGAKRFSIEGVDALVPMLQRTITIAAKEGIKNIQIGMAHRGRLNVLTHVLEKPYEMMISEFMHTDPMKFLPEDGSLQLTAGWTGDVKYHLGGIKTTDSYGTMQRIALANNPSHLEIV...	0
85	81,491	UN	81,491	Q9FS87	CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC)[C@@H](O)[C@@H](OC)C(=O)N[C@H](CC1=CC=C(O)C(Cl)=C1)C(=O)[O-].CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]1O)C1=NC(=O)[N-]C(=O)C1=N2.[H+].[H+]>>CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC)...	4.1.1.129	CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC)[C@@H](O)[C@@H](OC)C(=O)N[C@H](Cc1ccc(O)c(Cl)c1)C(=O)O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C>>CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)/C(C)=C/[C@@H](OC)[C@@H](O)[C@@H](OC)C(=O)N/C=C\...	MHKLFVARSVKSALFRIKNHQKPQFAAFSTSLLFDDTQKQFKESVAQFAQENIAPHAEKIDRTNYFPQDVNLWKLMGNFNLLGITVPEEYGGLGLGYLYHCIAMEEISRASGSVGLSYGAHTNLCINQLVRNGTHEQKQKYLPKLISGEHVGALAMSEPNAGSDVVSMKCKADRVEGGYVLNGNKMWCTNGPTAQTLVVYAKTDVTAGSKGITAFIIEKGMTGFSTAQKLDKLGMRGSDTCELVFENCFVPEENVLGQVGRGVYVLMSGLDLERLVLASGPVGIMQACLDVVLPYVKQREQFGRPIGEFQFVQGKVADMY...	0
86	81,487	UN	81,487	Q8ZAF2	CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O.[H+]>>CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O.O=C=O	4.1.1.128	CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O>>CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O.O=C=O	MEPNTVIPKYNVRGFEIWGFRDMAQVLDHLLGSGPVKTGTLVAMNAEKLLKAEDDTALCELIKNAEYLYADGISMVRAIRRKYPQAELSRVAGADLWEALMQRAGQQGTPVFLVGGKPDVLAETEAKLRAQWNVNLVGSQDGYFTPEQREALFARIAASGAAIVTVAMGSPKQEIFMRDCRKFYPDALYMGVGGTYDVFTSHVKRAPKIWQNMGLEWLYRLLAQPSRIRRQLKLLKFVGYYYSGRL	0
87	80,847	UN	80,847	Q6XMI3	C[NH2+][C@@H](CC1=CNC2=C1C=CC=C2)C(=O)[O-].C[S+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1O>>C[NH+](C)[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)[O-].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O.[H+]	null	CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O>>CN(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	MDPRFINTIPSLRYDDDKCDDEYAFVKALCMSGGDGANSYSANSRLQKKVLSMAKPVLVRNTEEMMMNLDFPTYIKVAELGCSSGQNSFLAIFEIINTINVLCQHVNKNSPEIDCCLNDLPENDFNTTFKFVPFFNKELMITNKSSCFVYGAPGSFYSRLFSRNSLHLIHSSYALHWLSKVPEKLENNKGNLYITSSSPQSAYKAYLNQFQKDFTMFLRLRSEEIVSNGRMVLTFIGRNTLNDPLYRDCCHFWTLLSNSLRDLVFEGLVSESKLDAFNMPFYDPNVQELKEVIQKEGSFEINELESHGFDLGHYYEEDDF...	0
88	79,299	UN	79,299	P9WQ37	[NH3+]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[O-].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O>>O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.O=P([O-])([O-])OP(=O)([O-])O.[H+]	null	NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1.O=P(O)(O)OP(=O)(O)O	MKNIGWMLRQRATVSPRLQAYVEPSTDVRMTYAQMNALANRCADVLTALGIAKGDRVALLMPNSVEFCCLFYGAAKLGAVAVPINTRLAAPEVSFILSDSGSKVVIYGAPSAPVIDAIRAQADPPGTVTDWIGADSLAERLRSAAADEPAVECGGDDNLFIMYTSGTTGHPKGVVHTHESVHSAASSWASTIDVRYRDRLLLPLPMFHVAALTTVIFSAMRGVTLISMPQFDATKVWSLIVEERVCIGGAVPAILNFMRQVPEFAELDAPDFRYFITGGAPMPEALIKIYAAKNIEVVQGYALTESCGGGTLLLSEDALR...	0
89	59,217	LR	59,216	A0A100YXA1	O=C([O-])CC1=CN/C2=C\C=C/C=C\12.[H+]>>CC1=CNC2=CC=CC=C12.O=C=O	4.1.1.115	O=C(O)Cc1c[nH]c2ccccc12>>Cc1c[nH]c2ccccc12.O=C=O	MQESLVLEMLQTGKTATWPANSGTQDGEGFVDKEVKGVPSTDRTKRMKERFMNAKCKMDMEAPIAYTKAWRMYEGKPLYVRRGLSYKYMLEHLTPVIRPDELITMSKTRYDRGATQVPQFATDFMISFLTQAEDQKDEAKLFSVEGKDEAHTVDEEGWTPVGQLFSIREEEVKPMLEVLEYWKTRCVENVSDEWMKTSFPMYQDYINAKKVGLFPGSGLHAGCDGRWIPAYDVVLGGLNKVIDECKKNIAKTVVTTKDVADKVFFWQGCIYACEGAIAWANNYAKEARRLAEITPEPRKTELLQMAERLERVPAEPPRNF...	1
90	79,295	UN	79,295	D1BMT0	[NH3+]CCCCCN(O)C(=O)CCC(=O)[O-].[NH3+]CCCCCN(O)C(=O)CCC(=O)[O-].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O>>[NH3+]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[O-].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.O=P([O-])([O-])OP(=O)([O-])O.[H+]	null	NCCCCCN(O)C(=O)CCC(=O)O.NCCCCCN(O)C(=O)CCC(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=P(O)(O)OP(=O)(O)O	MDELYSVRMRAAQGGPHENGGHHISGAERIVTLNQVGFIAQSLAERALHHSKGTADFINITVDLIPSETITYIDCLKVKEHTANTVTEAHQLAVKLLQGTDISESAIRNSIFLLKSLVSSMRGAMLVDAISGERLDAGNRGVRVSHMDSFDSDKLGDNEHMREALVLASKVQSAEGIVGELCWSDDPDYTIGYVACNGVYHRIPNMKEIGSNLGGRVFFVKPNIDLEGVIEYLEKEPVLVQW	0
91	78,491	UN	78,491	Q93MI2	NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])CCC[NH3+])[C@@H](O)[C@H]2O)C=C1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C4N=CN=C5N)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.O=O>>NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])CCCNO)[C@@H](O)[C@H]2O)C=C1.NC(=O)C1=CC=...	null	NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NCCCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.O=O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@...	MSGEAPRVAVDPFACPMMTMQRKPEVHDAFREAGPVVEVNAPAGGPAWFITDDALSRYVLADPRLVKDPDLAPAAWRGVVDGLDIPVPELRPFTLIAVDGEAHRRLHRIHAPAFNPRRLAERTDRIAAIAGRLLTELADASGRSGEPAELIGGFAYHFPLLVICELLGVPVTVPMAREAVSVLKALASAAQSGGGDGTDPAGGVPDTSALESLLLEAVHSARRNDTPTMTRVLYEHTQAEFGSVSDNQLVYMITGIIFAGHERTGSFLGFLLAEVLAGRLAADADEDAVSRFVEEAVRYHPPVPYTLWRFAATEVTIGGV...	0
92	65,784	UN	65,784	P48622	CN(C)C(=O)NC1=CC=C(Cl)C=C1.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.O=O.[H+].[H+]>>CNC(=O)NC1=CC=C(Cl)C=C1.[H]C([H])=O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.[H]O[H]	null	CN(C)C(=O)Nc1ccc(Cl)cc1.O=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1>>C=O.CNC(=O)Nc1ccc(Cl)cc1.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1	MASSVLSECGFRPLPRFYPKHTTSFASNPKPTFKFNPPLKPPSSLLNSRYGFYSKTRNWALNVATPLTTLQSPSEEDTERFDPGAPPPFNLADIRAAIPKHCWVKNPWMSMSYVVRDVAIVFGLAAVAAYFNNWLLWPLYWFAQGTMFWALFVLGHDCGHGSFSNDPRLNSVAGHLLHSSILVPYHGWRISHRTHHQNHGHVENDESWHPLPESIYKNLEKTTQMFRFTLPFPMLAYPFYLWNRSPGKQGSHYHPDSDLFLPKEKKDVLTSTACWTAMAALLVCLNFVMGPIQMLKLYGIPYWIFVMWLDFVTYLHHHGH...	0
93	79,651	UN	79,651	P9WPW4	O=C([O-])CCC(=O)CC(=O)[O-].CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]>>CC(=O)CC(=O)[O-].CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)[O-]	2.3.1.318	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.O=C(O)CCC(=O)CC(=O)O>>CC(=O)CC(=O)O.CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O	MDKVVATAAEAVADIANGSSLAVGGFGLCGIPEALIAALVDSGVTDLETVSNNCGIDGVGLGLLLQHKRIRRTVSSYVGENKEFARQFLAGELEVELTPQGTLAERLRAGGMGIPAFYTPAGVGTQVADGGLPWRYDASGGVAVVSPAKETREFDGVTYVLERGIRTDFALVHAWQGDRHGNLMYRHAAANFNPECASAGRITIAEVEHLVEPGEIDPATVHTPGVFVHRVVHVPNPAKKIERETVRQ	0
94	78,771	UN	78,771	A0A193AU77	O=C1C=C(C2=CC(O)=C(O)C=C2)OC2=C1C(O)=C([C@@H]1O[C@H](CO)[C@@H](O)C(=O)[C@H]1O)C([O-])=C2>>O=C1C(O)=CO[C@H](CO)[C@H]1O.O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=CC([O-])=CC(O)=C12	null	O=C1[C@@H](O)[C@H](c2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)O[C@H](CO)[C@H]1O>>O=C1C(O)=CO[C@H](CO)[C@H]1O.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12	MGSESLVHVFLVSFPGQGHVNPLLRLGKRLASKGLLVTFTTPESIGKQMRKASNIGEEPSPIGDGFIRFEFFEDGWDEDEPRRQDLDQYLPQLEKVGKEVIPRMIKKNEEQNRPVSCLINNPFIPWVSDVAESLGLPSAMLWVQSCACFAAYYHYYHGLVPFPSESAMEIDVQLPCMPLLKHDEVPSFLYPTTPYPFLRRAIMGQYKNLDKPFCVLMDTFQELEHEIIEYMSKICPIKTVGPLFKNPKAPNANVRGDFMKADDCISWLDSKPPASVVYVSFGSVVYLKQDQWDEIAFGLLNSGLNFLWVMKPPHKDSGYQ...	0
95	79,175	UN	79,175	P63649	O=C([O-])C1CCCCC1.CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)[O-]>>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1.O=C([O-])CCC(=O)[O-]	2.3.1.315	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O.O=C(O)C1CCCCC1>>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1.O=C(O)CCC(=O)O	MDKVVATAAEAVADIANGSSLAVGGFGLCGIPEALIAALVDSGVTDLETVSNNCGIDGVGLGLLLQHKRIRRTVSSYVGENKEFARQFLAGELEVELTPQGTLAERLRAGGMGIPAFYTPAGVGTQVADGGLPWRYDASGGVAVVSPAKETREFDGVTYVLERGIRTDFALVHAWQGDRHGNLMYRHAAANFNPECASAGRITIAEVEHLVEPGEIDPATVHTPGVFVHRVVHVPNPAKKIERETVRQ	0
96	74,107	UN	74,107	Q91Z85	C[C@H]1CCCC2=CCC(C(C)(C)O)C[C@]21C.CC1=C(C)C=C2C(=C1)NC1=C(NC(=O)NC1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].O=O>>C[C@H]1CCCC2=CC=CC[C@]21C.CC(C)=O.CC1=C(C)C=C2C(=C1)/N=C1/C(=O)[N-]C(=O)N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].[H]O[H].[H]O[H].[H+]	null	C[C@H]1CCCC2=CCC(C(C)(C)O)C[C@]21C.Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2.O=O>>CC(C)=O.C[C@H]1CCCC2=CC=CC[C@]21C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.O.O	MWELVCLLLLILAYLFWPKPKTSDAKFPRSLPFLPLVGSLPFLPRHGHMHVNFFKLQEKYGPIYSLRLGTIPTVIIGQYQLAREVLIKKGKEFSGRPQMVTLGLLSNQGKGIAFADSDDAWQLHRKLALSSFALFRDGDQRLETIICQEASSLCDLLLTHNEESVDLSQPIFMSVTNIICAICFSTSYENRDPILTTIQTFTEGILNCLDNENLVDIFPWLTIFPNKTLEKIKRHVKVRDEVLIDMLEKCKEKFNNDSISNLTDILIQAKMNADNNNTTDHQGSFSDSHILSTVGDFFGAGIETTTSVLCWIVAFLLHNP...	0
97	56,304	UN	56,304	A3DP93	CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C2=O)C2=C(O)\C(/C=N/N4CC[NH+](C)CC4)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C(O)=C\2C(/[O-])=C\3C.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H]O[H]>>CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C2=O)C2=C(O)\C(/...	2.7.9.6	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O>>CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C...	MKETIVHMGFDDIDTPFGGCTTHFVASILVKWVKDRRIKLIDYPNLIRLNPGVPWKTRGNGAVVLRFKVKNYDEAIKLLEEAYDEALEYLGKYHHPQHHPVIGMYIGGLSERIKWIGWKAVHDLIPLDLMHRVLEKEKNKIIYKLLRKDKKRGLIGVFSAIGYRMTNTDYTYELIAYRSEEYIDKPRQVNAESVKYMDKVFHNDTILNYDYETNRPLITPHGGDPVLLGIRGEYPDVLIKAYNMVKINEPVPIRLIYRTNQHTDAHLRRINNLGEAFIYRGVRVRVWVASIPKRIMGGHVIFKVTDGRRFIDVAAYEPTG...	0
98	80,951	UN	80,951	Q667F1	[1][C@@H](O)CC(=O)NCC(=O)[O-].N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC()=O)C()=O>>[1][C@H](CC(=O)NCC(=O)[O-])OC([2])=O.N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)C()=O	null	N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC()=O)C()=O.[1][C@@H](O)CC(=O)NCC(=O)O>>N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)C()=O.[1][C@H](CC(=O)NCC(=O)O)OC([2])=O	MAYRLLRALFRGLFRVTIDGVTDQFKHEKLIITPNHVSFLDGALLALFLPIKPVFAVYTSITDTWYMRWLKPYVDFVALDPTNPMAIKHLVRMVEQGRPVVIFPEGRITVTGSLMKIYDGAAFVAAKSGAAVVPIRLDGPEFTHFGRLQGVLKTRWFPKISIHVLPATTIPMPQAPRSRERRVLAGEHLHTIMMAARMATVPRETLFEALLSAQTRYGRFKPCIEDVSFKEDSYQTLLKKTLGVSRILQRFTVPGEHVGMLLPNATITAAAIFGASLRGRIPALLNYTSGAKGLQSAIIAASLKTIVTSRQFLEKGKLTH...	0
99	70,779	UN	70,779	Q9HS17	OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C4N=CN=C5N)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)=C1>>O=C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C4N=CN=C5N)[C@H](OP(...	1.1.1.432	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O>>NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.O=C[C@H]1OC(O)[C@H](O)[C@...	MDAIVVSKADRTPRLVDRPRPDPTPGSVLVRTLRVGVDGTDHEVIAGTHGGFPEDADELVLGHEAIGVVADPTDTRFSAGQLVAPTVRRPRGDPTPQFDRGQPDMAAPGTYVERGIDGADGFMADYFTSPADALVALPDSLAAHGFLTEPVSVAEKAIELALASRSAFDWRPDSALVLGNGSLGLLTLAILAARDDTETLYCLGRRSRPDPTIDIIERLGATYIDSRTTPVADIPAAHQPVDMVYEATGHAKHAFDAIDALAPAGVAALLGVPAAGWTFEVPGSDLHRSLVLENKAVVGSVNSNARHFRAAADTLAALPD...	0
100	82,167	UN	82,167	P24397	CN1C(=O)C2=CC=CN2C=C1CCCNC(N)=[NH2+].O=C([O-])CCC(=O)C(=O)[O-].O=O>>CN1C(=O)C2=C(O)C=CN2C=C1CCCNC(N)=[NH2+].O=C([O-])CCC(=O)[O-].O=C=O	null	Cn1c(CCCNC(=N)N)cn2cccc2c1=O.O=C(O)CCC(=O)C(=O)O.O=O>>Cn1c(CCCNC(=N)N)cn2ccc(O)c2c1=O.O=C(O)CCC(=O)O.O=C=O	MATFVSNWSTKSVSESFIAPLQKRAEKDVPVGNDVPIIDLQQHHHLLVQQITKACQDFGLFQVINHGFPEELMLETMEVCKEFFALPAEEKEKFKPKGEAAKFELPLEQKAKLYVEGEQLSNEEFLYWKDTLAHGCHPLDQDLVNSWPEKPAKYREVVAKYSVEVRKLTMRMLDYICEGLGLKLGYFDNELSQIQMMLTNYYPPCPDPSSTLGSGGHYDGNLITLLQQDLPGLQQLIVKDATWIAVQPIPTAFVVNLGLTLKVITNEKFEGSIHRVVTDPTRDRVSIATLIGPDYSCTIEPAKELLNQDNPPLYKPYSYS...	0

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AlphaEnzyme data

Released input tables and supporting assets for the AlphaEnzyme specificity, kinetics, and mutation tasks. The corresponding code is available in the liuyong branch of the AlphaEnzyme repository. Model checkpoints are published separately at GENTEL-Lab/AlphaEnzyme.

inputs/specificity/: training, validation, and evaluation tables; reference banks and reaction fingerprints.
inputs/kinetics/: training, validation, and test tables; row-level auxiliary data, normalization statistics, and descriptor banks.
inputs/mutation/: variant tables, fold definitions, fold row/index files, normalization files, and component inputs.
inputs/CONTRACT.json: machine-readable file layout.
inputs/README.md: detailed directory instructions.

Download into the AlphaEnzyme project root:

hf download GENTEL-Lab/AlphaEnzyme-data --type dataset --local-dir data

This recreates data/inputs/. Large per-pair Pairformer/ESMC feature caches are not included; see docs/NEW_DATA.md in the code repository for feature-generation commands. The repository contains task input files, not a single table directly loadable by the Hugging Face datasets library.

SHA256SUMS records the SHA-256 digest of each released file.

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AlphaEnzyme data

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