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 |
|---|---|---|---|---|---|---|---|---|---|
13,975 | 56,304 | UN | 56,304 | O28025 | 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... | MRVWVGIDDTDSSRGMCTTYLAVLAMERVERELGKVIGFPRLIRLNPTIPYKTRGNGAVSFLVEVDDVGELVDVVNEVIIEHAMLDDEKTNPGAVFVDEELAVKLKPFADKAIKDVLQIDEALFVIGKYFIPHLRHKKGRGLIGALAAVGAELEDFTLELIAYRYPERFGTEREYDEESFFDMDYELYPQTFDNVDWCNDVVVCIPNTPCPVLYGIRGESVEALYKAMESVKTEPVDRRMIFVTNHATDMHLIGEEEVHRLENYRSYRLRGRVTLEPYDIEGGHVFFEIDTKFGSVKCAAFEPTKQFRNVIRLLRKGDVV... | 0 |
13,976 | 77,183 | UN | 77,183 | P15437 | O=C[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@H](O)[C@@H]1O.C[C@@H](O)[C@H]([NH3+])C(=O)[O-]>>[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.[H]C(C)=O | null | C[C@@H](O)[C@H](N)C(=O)O.O=C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O>>CC=O.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 | MSSSGTPDLPVLLTDLKFQYTKIFINNEWHDSVSGKKFPVFNPATEEKLCEVEEGDKEDVNKAVAAARQAFQIGSPWRTMDASERGRLLYKLADLVERDRLILATMESMNGGKLFSNAYLMDLGGCLKTLRYCAGWADKIQGRTIPSDGNFFTYTRHEPVGVCGQILPWNFPLLMFLWKIAPALSCGNTVVVKPAEQTPLSALHVATLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPFIVFADADLETALEVTHQALFYHQGQCCVAASRLFVEESIYDEFV... | 0 |
13,977 | 77,079 | UN | 77,079 | Q3JUN4 | C[NH+](C)CCCCC[NH3+].CC1CCC2C3(C)[CH+]C4CC12CCC4(C)O3>>CC1CCC2C13CCC1(C)OC2(C)C([NH2+]CCCCC[NH+](C)C)C1C3.[H+] | null | CC1CCC2C3(C)CC4CC12CCC4(C)O3.CN(C)CCCCCN>>CC1CCC2C13CCC1(C)OC2(C)C(NCCCCCN(C)C)C1C3 | MLTYFHPDQSLHHPRTYFSRGRMRMPQEVPERAARLVAAAFAMGFPVREPDDFGIAPIAAVHDTHYLRFLETVHREWKAMPEDWGDEAMSNIFVREPNALRGVLAQAARHLADGSCPVGEHTWRAAYWSAQSALAAAAAVRDGAPAAYALCRPPGHHARVDAAGGFCYLNNAAIAAQALRARHARVAVLDTDMHHGQGIQEIFYARRDVLYVSIHGDPTNFYPAVAGFDDERGAGEGLGYNVNLPMPHGSSEAAFFERVDDALRELRRFAPDALVLSLGFDVYRDDPQSQVAVTTDGFGRLGHLIGALRLPTVIVQEGGY... | 0 |
13,978 | 77,075 | UN | 77,075 | Q9WVK8 | C=C(C)[C@H]1CC[C@@H](C)[C@]12CC=C(C)CC2.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-].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=O>>CC1CCC2C3(C)[CH+]C4CC12CCC4(C)O3.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)... | null | C=C(C)[C@H]1CC[C@@H](C)[C@]12CC=C(C)CC2.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.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=O>>CC1CCC2C3(C)CC4CC12CCC4(C)O3.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[... | MSPGLLLLGSAVLLAFGLCCTFVHRARSRYEHIPGPPRPSFLLGHLPYFWKKDEDCGRVLQDVFLDWAKKYGPVVRVNVFYKTSVIVTSPESVKKFLMSTKYNKDSKMYRALQTVFGERLFGQGLVSECDYGRWYKQRKVMDLAFSRSSLVSLMETFNEKAEQLVEILEAKADGQTPVSMQDMLTCATIDILAKAAFGMETSMLLGAQKPLSQAVKVMLEGISASRNTLAKFMPGKRKQLREIRESIRLLRQVGKDWVQRRREALKRGEDMPADILTQILKAEEGAQDDEVLLDNFVTFFIAGHETSANHLAFTVMELSR... | 0 |
13,980 | 51,008 | UN | 51,008 | A7WXE5 | [Fe+3].[Fe+3].CO>>[Fe+2].[Fe+2].[H]C([H])=O.[H+].[H+] | 1.1.2.7 | CO.[Fe+3].[Fe+3]>>C=O.[Fe+2].[Fe+2] | MIDKNQTCGVGQDSVPYMICLIHILEEWFGVEQLEDYLNFANYLLWVFTPLILLILPYFTIFLLYLTIIFLHIYKRKNVLKEAYSHNLWDGARKTVATLWDGHAAVWHGYEVHGMEKIPEDGPALIIFYHGAIPIDFYYFMAKIFIHKGRTCRVVADHFVFKIPGFSLLLDVFCALHGPREKCVEILRSGHLLAISPGGVREALISDETYNIVWGHRRGFAQVAIDAKVPIIPMFTQNIREGFRSLGGTRLFRWLYEKFRYPFAPMYGGFPVKLRTYLGDPIPYDPQITAEELAEKTKNAVQALIDKHQRIPGNIMSALL... | 0 |
13,981 | 50,812 | UN | 50,812 | P51663 | [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H].S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.O=O.[H+].[H+]>>[H][C@@]12CCC3=CC(=O)C[C@H](O)[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H].S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.[H]O[H] | 1.14.15.19 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1>>C[C@@]12C(=CC(=O)C[C@@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1 | MALWAKARVWMAGPWLSLHRARPLGTRASAAPKAVLPFEAMPRCPGNKWMRVLQIWKEQGSENMHLDMHQTFQELGPIFRYDVGGRHMVFVMLPEDVERLQQAESLHPQRMLLEPWLAYRQARGHKCGVFLLNGPQWRLDRLRLNPDVLSLPALQKYTPLVDGVARDFSQTLKARVLQNARGSLTLDIAPSVFRYTIEASTLVLYGERLGLLTQQPNPDSLNFIHALEAMFKSTVQLMFVPRRLSRWTSSSMWREHFEAWDYIFQYANRAIQRIYQELALGHPWHYSGIVAELLMRADMTLDTIKANTIDLTAGSVDTTA... | 0 |
13,982 | 76,531 | UN | 76,531 | F0KFI7 | CC(=O)N[C@@H](CSC(CC(=O)[O-])C(=O)[O-])C(=O)[O-].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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.O=O.[H+]>>CC(=O)N[C@@H](CS)C(=O)[O-].O=C([O-])CC(=O)C(=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=C4... | null | CC(=O)N[C@@H](CSC(CC(=O)O)C(=O)O)C(=O)O.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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.O=O>>CC(=O)N[C@@H](CS)C(=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](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.O.O=C(O)CC(=O)... | MEQLTPLIKRFTFKRQDGQNFPRFSGGSHIIVKMNEQISNAYSLMSCTQDLSTYQVCVRKDVEGKGGSVFMHDQCNEGCEIQISEPKNLFPLAETGNKHILIAGGIGITPFLPQMDELAARGADFELHYAYRSPEHAALLDELKQKHAKHVFSYVDSEGCSLKLDELISSQPKGTHVYVCGPKPMIDAVIDCCNKHRYRDEYIHWEQFASTVPEDGEAFTVVLAKSNQEIEVQSNQTILQAIETLNIDVECLCREGVCGTCETAILEGEADHFDQYLSDAEKASQKSMMICVSRAKGKKLVLDL | 0 |
13,983 | 29,775 | UN | 29,775 | Q63R14 | O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O.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=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H+] | 2.7.1.239 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O | MSAERLVYVMGPSGAGKDSLLAYARKHVREPRIAFAHRYITRKSDGHENHVELTRDEFAARAQLGFFALEWSSHGFRYGVGVEIDAWLAAGSVVVVSGSRAHLPAALERYPQMCVVHIDAAPHVLAERLATRGRETADEIRARLARSVRWAVPDGVALTAIDNSGTLDDAGRVLVALLEGLARS | 0 |
13,984 | 75,255 | UN | 75,255 | Q75ZP8 | [H][C@@]1(C2=C(O)/C3=C(/C=C/2[O-])OC2=C(C=C(O)C(O)=C2)C3=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=O>>[H][C@@]1(C2=C(O)/C3=C(/C=C/2[O-])OC2=C(C=C(O)C(O)=C2)C3=O)O[C@H](CO)[C@@H](O)C(=O)[C@H]1O.[H]OO[H] | 1.1.3.50 | O=O.O=c1c2cc(O)c(O)cc2oc2cc(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)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)O[C@H](CO)[C@H]1O.OO | MSLSTEQMLRDYPRSMQINGQIPKNAIHETYGNDGVDVFIAGSGPIGATYAKLCVEAGLRVVMVEIGAADSFYAVNAEEGTAVPYVPGYHKKNEIEFQKDIDRFVNVIKGALQQVSVPVRNQNVPTLDPGAWSAPPGSSAISNGKNPHQREFENLSAEAVTRGVGGMSTHWTCSTPRIHPPMESLPGIGRPKLSNDPAEDDKEWNELYSEAERLIGTSTKEFDESIRHTLVLRSLQDAYKDRQRIFRPLPLACHRLKNAPEYVEWHSAENLFHSIYNDDKQKKLFTLLTNHRCTRLALTGGYEKKIGAAEVRNLLATRNP... | 0 |
13,985 | 62,376 | UN | 62,376 | Q5RDW0 | C[C@H](O)C(=O)CC(=O)C(=O)[O-].[H]O[H]>>C[C@H](O)C(=O)[O-].CC(=O)C(=O)[O-].[H+] | 3.7.1.26 | C[C@H](O)C(=O)CC(=O)C(=O)O.O>>CC(=O)C(=O)O.C[C@H](O)C(=O)O | MGIMAASRPLSRFWEWGKNIVCVGRNYADHVREMRSAVLSEPVLFLKPSTAYAPEGSPILMPAYTRNLHHELELGVVMGRRCRAVPEAAAMDYVGGYALCLDMTARDVQDECKKKGLPWTLAKSFTASCPVSAFVPKEKIPDPHKLKLWLKVNGELRQEGETSSMIFSIPYIISYVSKIITLEEGDIILTGTPKGVGPVKENDEIEAGIHGLVSMRFKVEKPEY | 0 |
13,986 | 78,811 | UN | 78,811 | P0DPE4 | NC(=[NH2+])NCCCC[NH2+]CC[C@H]([NH3+])C(=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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)=C1.[H]O[H]>>[H]C(=O)C[C@H]([NH3+])C(=O)[O-].NC(=[NH2+])NCCCC[NH3+].NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@... | 1.5.1.55 | N=C(N)NCCCCNCC[C@H](N)C(=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@H]2O)c1.O>>N=C(N)NCCCCN.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.N[C@@H](CC=O)C(=O)O | MAILQIGAGGVGWVVAHKAAQNNDVLGDITIASRTVGKCEKIIESIQKKNNLKDSTKKLEARAVNADDVDSLVALIKEVQPDLVINAGPPWVNMSIMEACYQAKVSYLDTSVAVDLCSEGQQVPQAYDWQWGYREKFEEAGITGILGAGFDPGVVSVFAAYAVKHLFDEIDTIDVMDVNAGDHGKKFATNFDPETNMLEIQGDSFYWENGEWKQVPCHSRMLEFEFPNCGSHKVYSMAHDEVRSMQEFIPAKRIEFWMGFGDRYLNYFNVMRDIGLLSPDPLTLHDGTVVQPLHVLKALLPDPTSLAPGYTGLTCIGTWV... | 0 |
13,987 | 75,727 | UN | 75,727 | O02768 | CCCCC/C=C\C=C\CCCCCCCCC(=O)[O-].[H]O[H]>>CCCCC/C=C\C[C@@H](O)CCCCCCCCC(=O)[O-] | null | CCCCC/C=C\C=C\CCCCCCCCC(=O)O.O>>CCCCC/C=C\C[C@@H](O)CCCCCCCCC(=O)O | MLARALLLCAAVALSHAANPCCSNPCQNRGVCMTMGFDQYKCDCTRTGFYGENCSTPEFLTRIKLLLKPTPDTVHYILTHFKGVWNIVNSIPFLRNSIMKYVLTSRSHMIDSPPTYNVHYNYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGKKELPDSKDVVEKLLLRRKFIPDPQGTNMMFAFFAQHFTHQFFKTDLKRGPAFTKGLGHGVDLNHIYGETLDRQHKLRLFKDGKMKYQVIDGEVYPPTVKDTQVEMIYPPHIPAHLQFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWDDEQLFQTSRL... | 0 |
13,988 | 80,087 | UN | 80,087 | Q50LE9 | [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.[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.[NH3+]CCS(=O)(=O)[O-].[H]O[H].[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.[SH]12[Fe]3[S... | null | NCCS(=O)(=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.[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>>NCC(=O)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.[SH]12[Fe]3[SH]4... | MANDTMIDSTQLRRSPAAHLAAAMEAAEVAGERAVTLREVAFTTQLGLRAVPGSTGHAALAAATGVGLPAAVGEVAGDVSGTAVLWLGPDEFLLAAEENPALLDTLQGALGQEPGQVLDLSANRSVLQLEGPAAALVLRKSCPADLHPREFGVNRAITTSLANIPVLLWRTGEQSWRILPRASFTEHTVHWLIDAMSEFSAAEVA | 0 |
13,989 | 69,536 | UN | 69,536 | Q49396 | O=P([O-])([O-])OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O.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=P([O-])([O-])OC[C@H]1OC(O)(COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H+] | 2.7.1.234 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=P(O)(O)OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=P(O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@H]1O | MTWLQNITKESKIWIVNYACAIDYYVDLNKQKNSVLIPGGKGINVAIVMKSLGFDPTVITFLGQPTKNLFLELVKPYDLNIVSFISETKTRINLKLLKDEKTTEINDLSPLITDANLTELLTFLKANVKNNDLVIINGRFKFEALEKVLNLVFTLTENVVIDVDESKMLTLLNQSKPLVMKPNIDEFQTMINTFFHDQQSLIAAIKKFHYCKLLLLSDGDKGAYLFDQNKLLFVSSITPKQVVSTTGAGDTLLAVFLANLILKVDLKTALIKATNYASATISKLGVVDSKDKISVITPKSYYL | 0 |
13,990 | 62,564 | UN | 62,564 | H2ELN1 | [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 | RRSGNYQPTMWDFEYIQSIHNDYAGDKYMKRFNELKEEMKKMIMAEGSQELEKLELIDNLQRLGVSYHFKHEIMQILSSIKQHSTPADSLYATALKFRLLREHGFHISQEIFDGLSETHTKDTKGMLYLYEASFLATEGESELEQAWTEKHLREYLKNKNIDQNVAKLVHRALELPLHWRMLRLEARWFISFYKKRQDMIPLLLELAILDFNIVQAAHIQDLKYVARWWKETGLAENLPFARDRLVENFFWTIGVNFLPQYGYSRRIETKVNALVTAIDDVYDVFGTLDELQCFTDAIQRWNTDELDNLPDNMKMCYFAL... | 0 |
13,991 | 70,803 | UN | 70,803 | P34736 | 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=C[C@H](O)[C@H](O)CS(=O)(=O)[O-].O=C(CO)[C@@H](O)[C@H](O)COP(=O)([O-])[O-] | 2.2.1.15 | 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(CO)[C@@H](O)[C@H](O)COP(=O)(O)O.O=C[C@H](O)[C@H](O)CS(=O)(=O)O | MSSVDQKAISTIRLLAVDAVAAANSGHPGAPLGLAPAAHAVFKKMRFNPKDTKWINRDRFVLSNGHACALLYSMLVLYGYDLTVEDLKKFRQLGSKTPGHPENTDVPGAEVTTGPLGQGICNGVGIALAQAQFAATYNKPDFPISDSYTYVFLGDGCLMEGVSSEASSLAGHLQLGNLIAFWDDNKISIDGSTEVAFTEDVIARYKSYGWHIVEVSDADTDITAIAAAIDEAKKVTNKPTLVRLTTTIGFGSLAQGTHGVHGAPLKADDIKQLKTKWGFNPEESFAVPAEVTASYNEHVAENQKIQQQWNELFAAYKQKY... | 0 |
13,992 | 42,352 | UN | 42,352 | P32417 | [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 | MGKKVAIIGAGISGLASIRSCLEEGLEPTCFEMSDDIGGLWKFSDHAEEGRASIYQSVFTNSSKEMMCFPDFPFPDDFPNFMHNSKLQEYITTFAREKNLLKYIQFKTLVSSIKKHPDFSVTGQWYVSTERNGKKETAVFDAVMICSGHHVYPNLPKDSFPGLKHFKGKSFHSREYKEPGIFKGKRVLVIGLGNSGCDIATELSHTAEQVVISSRSGSWVMSRVWDDGYPWDMLYVTRFQTFLKNNLPTAISDWWYVKQMNAKFKHENYSLMPLNGTLRKEPVFNDDLPARILCGTVSIKPNVKEFTETSAIFEDGTVFE... | 0 |
13,993 | 78,807 | UN | 78,807 | Q8TKB4 | NC(=[NH2+])NCCCC[NH2+]CC[C@H]([NH3+])C(=O)[O-].[H+]>>NC(=[NH2+])NCCCC[NH2+]CCC[NH3+].O=C=O | 4.1.1.127 | N=C(N)NCCCCNCC[C@H](N)C(=O)O>>N=C(N)NCCCCNCCCN.O=C=O | MIPRKAFLTKGTGVHKDRLASFELALRDAKIEKYNLVSVSSILPPNCKLVTREEGLSELKPGAIVHCVLARNDTNEPHRLMASAIGTAVPVNEDNYGYISEHHSFGEEEIIAGEYAEDLAATMLATTLGIEFNAEMAWHEREQVYKASGHIFDTFHICQTAAGDKNGKWTTVVAAMVFVTSKC | 0 |
13,995 | 75,003 | UN | 75,003 | O74976 | 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)... | MSFTTLYSAIQGDASARALVAPSLNAELSFSELRIAIMDLQRQIASLGIKVGDPVNIAIPNGLEFVVAFYAVSWQRAICGPLNSNYKQSEFEFYIDDLKSKLVIVPEGSVAANTPAVRAAKKLSVAVAELAWCPKSRLVRIVHFEGAKINAPQPLGLPQPDDVMLVLHTSGTTGRPKVVPLTHKNLCRSIHNITTSYRLDPRDTSYVVMPLFHVHGLLCGLLSTLASGGCAVVPPKFSAHSFWKEFIQYGATWYTAVPTIHQILLRTPPPKPLPRIRFIRSCSSPLAPPVLSKLEATFRAPVLEAYAMTEASHQMTTNPL... | 0 |
13,996 | 76,143 | UN | 76,143 | Q5XF78 | [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 | MESPSLPMTAKDWTTTSLHRVFAMQGGEDDLSYVNNSDSQALAITLSKPILISSLQSIKLFSDQTPIKITDLGCATGSNTFTTVDTVVETLQRRYTARCGGGGSPEFEAFFCDLPSNDFNMLFKLLAEKQKVDSPAKYFAGGVAGSFYDRLFPRGTIHVAVSLSALHWLSQIPEKVLEKESRTWNKGKTWIEGAKKEVVEAYAEQSDKDLDDFMSCRKEEMVKGGVLFVLMAGRPSGSSSQFGDQDTRAKHPFTTTMEQAWQDLIEEGLIDEETRDGFNIPAYMRSPEEVTAGIDRCGGFKIGKMDFLKIVEYSDEKQEE... | 0 |
13,997 | 79,687 | UN | 79,687 | Q8PYS1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]>>[H][C@@]12C/C=C(/C)[C@]3([H])CC[C@H](C)[C@]3([H])C[C@@]1(C)CC[C@]1(C)CC[C@H](C(=C)C)[C@]12[H].O=P([O-])([O-])OP(=O)([O-])O | null | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O>>C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@H]4[C@@H](C)CC[C@H]4/C(C)=C\C[C@H]3[C@H]12.O=P(O)(O)OP(=O)(O)O | MPVKVHGVILMNIEEWEEYRYVEAGIKESITLIEDPGLKKMVEHVCHSGGKRIRPIILLLVSEICSGSYSRSLNAALAVEMMHSASLIHDDLLDQGLVRRNLPSAPEKFGPSGALLCGDYLIAKSIAFISPYGEKVIQDFGKAGMDMAEGEVLDLKLEDESFGENDYFKCIYKKTASLFAISASIGAYTGGAEEELAERFSHFGNALGTAYQIVDDILEFLEVVEGKESKFTSETLPHIYMKSTSKEEALKKSIDCVKLHVAAAKETLETFRECPARDKLFQITDYITVDMLENL | 0 |
13,998 | 81,407 | UN | 81,407 | Q65TT2 | NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1.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@]1(COP(=O)([O-])[O-])O[C@@]([H])(N2C=NC3=C(N)N=CN=C32)[C@@H]1C=O.C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O.CSCC[C@H]([NH3+])C(=O)[O-].[H+] | 5.3.99.13 | C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1>>CSCC[C@H](N)C(=O)O.C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]1C=O | MQSIPIKNVGTNRLVDTFQREYYYLRLSVTDVCNFKCTYCLPSGYQPPVQKESFLSLDEIRRIVGAFAAMGTEKVRLTGGEPTLRKDFLAIVETISALEGIKKVALTTNGYRMEKDVERWKKAGVSSINVSVDSLDPRQFYSITGENKFHQVMKGIERAFEIGYEKIKVNSVLMKNLNDQEFDRFKNWVKDKPIQMRFIELMQTGEMDQFFNRYHLSGQILAEKLLKEGWILRQKDRTDGPAKVFSHPDYLGEIGLIMPYEKNFCASCNRLRVSAKGKLHLCLFGEEGVDLRDLLVSDEQQVILQSRLYAALQGKREHHL... | 0 |
13,999 | 77,967 | UN | 77,967 | B1YJ15 | 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 | MLLPYNEWRHVFKLDPAKEIEEAALQAIATSGTDAIIVGGTDDITLDATLDLLMRLRRYPVAVALEVSELEAATMGFDAYLTPSVLNSGTLEHVIDKQVEALEEVGHMLAHQDLVGEGYIVLNADAKVARVTQAKLLNDDQVVAYAQLADSVFRMPIIYLEYSGMYGDPSLVASVKRVLKQGRLFYGGGIDSIERAQEMLTHADTIVVGNIIYDNLEAALATVAATR | 0 |
14,000 | 79,055 | UN | 79,055 | P59288 | CCC1=C(C)C(CC2=C(C)C(CCC(=O)[O-])=C(CC3=C(CCC(=O)[O-])C(C)=C(CC4NC(=O)C(C)=C4CC)N3)N2)NC1=O.*.*.*.*>>C=CC1=C(C)/C(=C/C2=C(C)C(CCC(=O)[O-])=C(CC3=C(CCC(=O)[O-])C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3)N2)NC1=O.[H]*[H].[H]*[H].[H]*[H].[H]*[H] | null | CCC1=C(C)C(Cc2[nH]c(Cc3[nH]c(CC4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O>>C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O | MSLRQHQHPLIQRLADRIEAIWQAFFPLAPYALPEDLGYVEGKLEGERLTIENHCYQAPPFRKLHLELARVGESLDILHCVMFPEPRYDLPMFGCDLVGGRGQISAAIVDLSPVTGQLPAAYTCALNALPKLTFRQPRELPPWGHIFSPFCIFIRPQGEAEEQQFLDRIGEYLTLHCQLSQQAVPTDHPQAVIAGQRQYCQQQQQNDKTRRVLEKAFGVPWAERYMTTVLFDVPPV | 0 |
14,001 | 78,411 | UN | 78,411 | P08684 | COC(=O)NC1=NC2=C(C=CC=C2)N1.[H]O[H]>>NC1=NC2=CC=CC=C2N1.CO.O=C=O | 3.1.1.122 | COC(=O)Nc1nc2ccccc2[nH]1.O>>CO.Nc1nc2ccccc2[nH]1.O=C=O | MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYE... | 0 |
14,002 | 76,387 | UN | 76,387 | Q2GGE6 | [NH3+][C@@H](CCCCNO)C(=O)[O-].[NH3+][C@@H](CCC(=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>>[NH3+][C@@H](CCCCNN[C@@H](CCC(=O)[O-])C(=O)[O-])C(=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+].[H+] | null | N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCCCNO)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>>N[C@@H](CCCCNN[C@@H](CCC(=O)O)C(=O)O)C(=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 | MKKIVLAYSGGLDTSVILKWLQENYNCEVVVFTADLGQNDDMSAIRQKAAASNVKEIFIEDLKEEFVKDFVFPMFRANTVYEGYYLLGTSIARPLIAKRQIEIAHLTGADAVAHGATGKGNDQIRFEFGYYSCDPNIKVIAPWRQWELTSRNSLIEYAKKHGIDVPLDKASEPPYSIDANLLHTSYEGKSLEDPYIEPDYTMLSKSVIPELASDTPEYIEISFKNGDPHAINNVPLSPANLLQQLNIIGGRHGIGIIDIVENRYIGIKSRGVYETPGGTILLHAHRAIESITLDREAAHLKDEIMPRYAKLIYNGYWWTT... | 0 |
14,003 | 77,075 | UN | 77,075 | B8NHD9 | C=C(C)[C@H]1CC[C@@H](C)[C@]12CC=C(C)CC2.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-].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=O>>CC1CCC2C3(C)[CH+]C4CC12CCC4(C)O3.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)... | null | C=C(C)[C@H]1CC[C@@H](C)[C@]12CC=C(C)CC2.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.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=O>>CC1CCC2C3(C)CC4CC12CCC4(C)O3.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[... | MLDTISESRPNGLATLGVVVATFATYLALKALYNLYLHPLRKFPGPKLAAIGPYYEFYYDVMKDGMFLWEMERMHQVYGPIVRVNANEIHIRDPHYYSTVYAGNHRSTDKYHDAVAAFSVPQASLATIHHKVHRLRRSILNPYFSKAAVTRLESAINERIERMCSRLEETMHYGQVVDLDAGFAALTADIVTTYFYGQNFDYLGNEGFKFQVRDAILGLIQFYHFTRFFPWIANTIKKLPIPIMRLIHPGAAYLVSSQEEIKDSIRASLDKGNKADAKSVIVQALEDPTIPPQERTLDRLGDEGTTIIFAGTETTARALS... | 1 |
14,004 | 65,808 | UN | 65,808 | C5BK13 | *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.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.O=O.O=O.[H+].[H+].[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.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.[H]O[H].[H]O[H].... | 1.14.19.78 | *N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC)C(*)=O.O=O.O=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.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.O.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1 | MSNTFDNALAQPQTGMDLEGVSTVAPRKKSRKNARVTLNDPGVQATQKVIAYLTIIVPLLGLVAALYLAYQNGISQLDIALLVGMYLLTNLGIEMGYHRLFAHRTFKTFGFVHYLLMVFGQMAGEGGVIYWVATHRRHHIHSDTALDPHSPHTCHTGAEPEELNLRRGLLHAHLGWMVNDKVTNSALFTEDLTRDPLTKAINDLYFPILILGLIIPAAIGGIVTNSWYGALTGFLWGGLVRMFFVTHSTWLNGSFAHRYGSKPFETGDHSANNFWCAIPTFGASWQNNHHAFPLSAMLGLKWWQIDIAWYFIWVFEKLGL... | 1 |
14,005 | 77,659 | UN | 77,659 | A0A1X9WEP1 | [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]2C[C@H](O)C(=O)CC/C=C/C)C(=O)OC3=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>>[H][C@@]12/C3=C(\C[C@@]4(CC(=O)[O-])C(=O)OC15O[C@]([H])(C(=O)CC/C=C/C)C[C@@H]2[C@@H](CCCCC/C=C/C)C=C54)C(=O)OC3=O.CO.NC1=NC=NC2=... | null | C/C=C/CCCCC[C@H]1C=C2C3(O)OC(=O)[C@]2(CC(=O)O)CC2=C(C(=O)OC2=O)[C@H]3[C@@H]1C[C@H](O)C(=O)CC/C=C/C.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=C/CCCCC[C@H]1C=C2C34OC(=O)[C@]2(CC(=O)O)CC2=C(C(=O)OC2=O)[C@H]3[C@@H]1C[C@@H](C(=O)CC/C=C/C)O4.CO.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O... | MVFDRLAGIYDATGVEFFRPVARRLLDLVDPRPGVDLLDVGCGRGAVLFPAAERVGPGGTVVGIDIAEPMVRATAAEAAERGLGTVSVRLGDGADPAFPAGSFDVVTASMSAALFPDLPAVAARYARLLRPDGRIGLTGPVPPPSLREWALGPLRVGAVVDAIAPEAVAATHPRIAALLGAHPFGAPGAVADALRAAGFVEVRELHEDLELRAPSAEALVGWTWSNGLRVYWELVEPDRRAAVAAELVRDLTAHAAGGPITATYPVAYVTGRLRPAGGTP | 0 |
14,006 | 80,947 | UN | 80,947 | A7HG96 | *N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](*)O)C(*)=O.[NH3+]CC(=O)[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.[H+] | null | *N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](*)O)C(*)=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](O)CC(=O)NCC(=O)O | MARAPLDWIDRELEALEAKGLRRALEPLASPQGPVVEVGGRRLVNLCSNDYLGLAADPRLRSAAAEAAEREGAGSGASRLVAGDLPVHGALERAIAGHAGTEAALLFGSGYHANAGVPPALVGRDDAVFSDVLNHASIVDGCLLSRAKLVRYRHADVQELADLLAGTPARRKLVVTDAIFSMDGDAAPLREIAGLCDRHGAMLYVDEAHATGVLGPRGGGLAEALGVADRVDVHMGTLGKALGAAGAFVAGERRLVDLLVSRARTFVFTTAPAPAASAAALAALAIVEAEPERRARVLALAARMRVGLERLGFDVSRVAA... | 0 |
14,007 | 65,772 | UN | 65,772 | P00189 | CC(C)C1=CC=C(NC(=O)N(C)C)C=C1.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.O=O.[H+].[H+]>>CNC(=O)NC1=CC=C(C(C)C)C=C1.[H]C([H])=O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.[H]O[H] | null | CC(C)c1ccc(NC(=O)N(C)C)cc1.O=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1>>C=O.CNC(=O)Nc1ccc(C(C)C)cc1.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1 | MLARGLPLRSALVKACPPILSTVGEGWGHHRVGTGEGAGISTKTPRPYSEIPSPGDNGWLNLYHFWREKGSQRIHFRHIENFQKYGPIYREKLGNLESVYIIHPEDVAHLFKFEGSYPERYDIPPWLAYHRYYQKPIGVLFKKSGTWKKDRVVLNTEVMAPEAIKNFIPLLNPVSQDFVSLLHKRIKQQGSGKFVGDIKEDLFHFAFESITNVMFGERLGMLEETVNPEAQKFIDAVYKMFHTSVPLLNVPPELYRLFRTKTWRDHVAAWDTIFNKAEKYTEIFYQDLRRKTEFRNYPGILYCLLKSEKMLLEDVKANIT... | 0 |
14,008 | 46,788 | UN | 46,788 | F1CMX0 | *OC[C@@H](COC(=O)CCCC/C=C\C/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)CCCC/C=C\C/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)CCCC/C=C\C/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)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(*)=O.O.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1 | MSLGTSEQSEIREIVAGSAPARFARGWHCLGLAKDFKDGKPHSVHAFGTKLVVWADSNDEIRILDAYCRHMGGDLSQGTVKGDEIACPFHDWRWGGNGRCKNIPYARRVPPIAKTRAWHTLDQDGLLFVWHDPQGNPPPADVTIPRIAGATSDEWTDWVWYTTEVDTNCREIIDNIVDMAHFFYVHYSFPVYFKNVFEGHVASQFMRGQAREDTRPHANGQPKMIGSRSDASYFGPSFMIDDLVYEYEGYDVESVLINCHYPVSQDKFVLMYGMIVKKSDRLEGEKALQTAQQFGNFIAKGFEQDIEIWRNKTRIDNPLL... | 0 |
14,009 | 78,823 | UN | 78,823 | D5FKJ2 | C[C@H](CCNC(N)=[NH2+])C(=O)C(=O)[O-].[NH3+][C@@H](CC(=O)[O-])C(=O)[O-]>>C[C@H](CCNC(N)=[NH2+])[C@H]([NH3+])C(=O)[O-].O=C([O-])CC(=O)C(=O)[O-] | 2.6.1.126 | C[C@H](CCNC(=N)N)C(=O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O>>C[C@H](CCNC(=N)N)[C@H](N)C(=O)O.O=C(O)CC(=O)C(=O)O | MTLAYNKRHQIVRPDSCLSVLQQRLKYARSELQESACYFVENVPVWPGAAAPTPFAASTDIFQHADCNGAPPLINTICARDNALYGLDLSDENFLVTNGGMHGLSLVFRQIKRRSAEAGSAVCLAPVFGAVPALLEATGYDLIYYQMSAAFPTVEEILAVCRADTRLVYLNFPHNPLGGIYSDAFIEQLVPSLAERGISLVLDMVYDSFIFDDQKIRSPFACTNDLSLLYTVNSVSKNYGSPGLRIGWVASSSDNVEAMAGMLEIECVAVCSPAQTKAASLISMGNAPLHQQVVSSRAIVREFLGRHLSRYASLPPAGTQ... | 1 |
14,010 | 77,475 | UN | 77,475 | Q756G9 | C1=NCCCC1C1CCCC[NH2+]1.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)N1C=C(C2CCCC[NH2+]2)CCC1.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 | null | C1=NCCCC1C1CCCCN1.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)N1C=C(C2CCCCN2)CCC1.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 | MSMPLKRRNKQSQGNEPKKIKVEEQEAEEKISEDIPVTDLKEPEALADIQSTSGGDEVSEGAQGDADPAEKSVGGLKEEVEDEEKGIVKFMFDGVEYKFRERPSVIEEKEGKIEFRVVNNDNTRENMMVLTGLKNIFQKQLPKMPKEYIARLVYDRSHLSMAVIRKPLTVVGGITYRPFEKGEFAEIVFCAISSTEQVRGYGAHLMNHLKDYVRATTNIKYFLTYADNYAIGYFKKQGFTKEITLDKSVWMGYIKDYEGGTLMQCFMLPRIRYLDAAKILLLQEAAIQRKIRTISRSHIVRPGLRQFEDLDNIEPIDPMS... | 0 |
14,011 | 69,272 | UN | 69,272 | Q12QM9 | C=CC/C([S-])=N/OS(=O)(=O)[O-]>>C=CCN=C=S.O=S(=O)([O-])[O-] | null | C=CC/C(S)=N/OS(=O)(=O)O>>C=CCN=C=S.O=S(=O)(O)O | MAVQVLSHLQQLEAESIQIIREVAAEFDNPVMMYSIGKDSSVMLHLARKAFYPGKIPFPLLHVDTGWKFKEMIAFRDAQAKKFGFELLTHTNQEGVEQGVGPFTHGSAKHTDIMKTQALKQALNQHGFDAAFGGARRDEEKSRAKERVYSFRDRHHRWDPKNQRPELWRTYNGAVNKGESIRVFPLSNWTELDIWQYIYQENIEIVPLYFAADRQVVEKGGQLILKDDDRMPLEAGEAVKTEKVRFRTLGCYPLTAAMHSEADTLEKIIEEMLLTRSSERQGRLIDSDQSASMEHKKRQGYF | 0 |
14,012 | 51,008 | UN | 51,008 | Q6QHC5 | [Fe+3].[Fe+3].CO>>[Fe+2].[Fe+2].[H]C([H])=O.[H+].[H+] | 1.1.2.7 | CO.[Fe+3].[Fe+3]>>C=O.[Fe+2].[Fe+2] | MGNSASRSDFEWVYTDQPHTQRRKEILAKYPAIKALMRPDPRLKWAVLVLVLVQMLACWLVRGLAWRWLLFWAYAFGGCVNHSLTLAIHDISHNAAFGTGRAARNRWLAVFANLPVGVPYAASFKKYHVDHHRYLGGDGLDVDVPTRLEGWFFCTPARKLLWLVLQPFFYSLRPLCVHPKAVTRMEVLNTLVQLAADLAIFALWGLKPVVYLLASSFLGLGLHPISGHFVAEHYMFLKGHETYSYYGPLNWITFNVGYHVEHHDFPSIPGYNLPLVRKIAPEYYDHLPQHHSWVKVLWDFVFEDSLGPYARVKRVYRLAK... | 0 |
14,013 | 78,419 | UN | 78,419 | Q9FVQ0 | O=C([O-])NC1=NC2=CC=CC=C2N1.[H+]>>NC1=NC2=CC=CC=C2N1.O=C=O | null | O=C(O)Nc1nc2ccccc2[nH]1>>Nc1nc2ccccc2[nH]1.O=C=O | METVVVIVGAGPAGLATSVCLNQHSIPNVILEKEDIYASLWKKRAYDRLKLHLAKEFCQLPFMPHGREVPTFMSKELFVNYLDAYVARFDINPRYNRTVKSSTFDESNNKWRVVAENTVTGETEVYWSEFLVVATGENGDGNIPMVEGIDTFGGEIMHSSEYKSGRDFKDKNVLVVGGGNSGMEISFDLCNFGANTTILIRTPRHVVTKEVIHLGMTLLKYAPVAMVDTLVTTMAKILYGDLSKYGLFRPKQGPFATKLFTGKAPVIDVGTVEKIRDGEIQVINGGIGSINGKTLTFENGHKQDFDAIVFATGYKSSVCN... | 0 |
14,014 | 65,780 | UN | 65,780 | A0A076FFM5 | COC1=C(Cl)C=C(NC(=O)N(C)C)C=C1.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.O=O.[H+].[H+]>>CNC(=O)NC1=CC=C(OC)C(Cl)=C1.[H]C([H])=O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.[H]O[H] | null | COc1ccc(NC(=O)N(C)C)cc1Cl.O=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1>>C=O.CNC(=O)Nc1ccc(OC)c(Cl)c1.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1 | MPFPMEVLQASSLSFPLLRRHSRNNLINKFRNPTLPRIDIPRQNIDLKTFAATTPTVACPPSDPEIIPEKKEDKFDWYENWYPVATVCDLDKRRPHGRKVIGIDVVVWWDRKENAWKVFDDTCPHRLAPLSEGRIDQWGRLQCVYHGWCFDGVGACKFIPQAPHDGPPVETSKKACVKGVYPSCVRNGIVWFWPNSDPKYKDIYLTNKPHYIPELDDPSFTCTTITREVPYGYEILAENLMDPSHVPYAHYGILELEKVKESSKRDREGGHEMEISVGTIDVNGFSAKHVSADYYFVPPYVYYGRITPNAATKTKDATLP... | 0 |
14,015 | 79,231 | UN | 79,231 | B9WZX7 | [H][C@@]12C3=CNC4=C3C(=CC=C4)C(C)(C)[C@@]1([H])CC[C@](C)(C=C)[C@@H]2[N+]#[C-].CC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-].[H+]>>[H][C@@]12C3=C(C(C)(C)C=C)NC4=CC=CC(=C43)C(C)(C)[C@@]1([H])CC[C@](C)(C=C)[C@@H]2[N+]#C.O=P([O-])([O-])OP(=O)([O-])O | 2.5.1.159 | CC(C)=CCOP(=O)(O)OP(=O)(O)O.[C-]#[N+][C@@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@]1(C)C=C>>C#[N+][C@@H]1[C@@H]2c3c(C(C)(C)C=C)[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@]1(C)C=C.O=P(O)(O)OP(=O)(O)O | MTIPTEISCPEEDAFQLLDKFSWFPSDDQRRWWEYTGPYLLKLLRDAKYPQKDQVPCLYLLQQLLVPYLGTFPVVGQAPLPWWSNVTTYGVPFELSWNLLHNIVRIGFEPLSHLAESGVDAFNKTAPEECVSRLACLDNTIDLARFRHFQHHLLVTPEEETWLLREKAPLPKSGRGQQTLAVEFQNGGISAKAYFFPGMKSLATGLSPGKLILDSIERLALPGLKEPVHHLRSTLGLQDDGHPTDTAIAPFLLGVDLCTPERSRLKFYVTDQVVSWDRVADMWTLRGKRLEDPQCADGLALLRKLWDLLAIPEGYRSNIR... | 0 |
14,016 | 79,175 | UN | 79,175 | Q9ESL0 | 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 | MAALRLLAWALPRGVSALRPRPALPHRLIRRYVSDRSGSVHFYTDPVKAVEGVKDGSTVMLGGFGLCGIPENLIGALKTKGVKDLKIVSSNVGVDDFGLGILLASKQVRRVVCSYLGENALCEKLYLAGELELEMTPQGTLAERIRACGTGVPAFYTPTGYGTLVQEGGSPIRYAPDGHLITLSEPREVREFQGRFYLLEHAIRADFALIKGWKADRSGNVIFRGSARNFNVPMCKAADISVVEVEEIVDVGTFAPEDIHIPNIYVDRVIKGPKFEKRIERLTTRDSKPAPGSKDNDPSRTRIIKRAALEFQDGMYANLG... | 0 |
14,017 | 80,955 | UN | 80,955 | Q39513 | *N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC)C(*)=O.[NH3+]CC(=O)[O-]>>CCCCCCCCCCCCC[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.[H+] | null | *N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC)C(*)=O.NCC(=O)O>>*N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)C(*)=O.CCCCCCCCCCCCC[C@@H](O)CC(=O)NCC(=O)O | MVATAASSAFFPLPSADTSSRPGKLGNKPSSLSPLKPKSTPNGGLQVKANASAPPKINGSPVGLKSGGLKTQEDAHSAPPPRTFINQLPDWSMLLAAITTVFLAAEKQWMMLDWKPKRPDMLVDPFGLGSIVQDGLVFRQNFSIRSYEIGADRTASIETVMNHLQETALNHVKIAGLSNDGFGRTPEMYKRDLIWVVAKMQVMVNRYPTWGDTVEVNTWVAKSGKNGMRRDWLISDCNTGEILTRASSVWVMMNQKTRRLSKIPDEVRNEIEPHFVDSPPVIEDDDRKLPKLDEKTADSIRKGLTPRWNDLDVNQHVNNV... | 0 |
14,018 | 76,103 | UN | 76,103 | D3KU66 | CC1=C[C@H](O/C=C(\C=C\C2=C(C)CCCC2(C)C)C(=O)[O-])OC1=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>>COC(=O)C(/C=C/C1=C(C)CCCC1(C)C)=C/O[C@H]1C=C(C)C(=O)O1.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | null | CC1=C[C@H](O/C=C(\C=C\C2=C(C)CCCC2(C)C)C(=O)O)OC1=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>>COC(=O)C(/C=C/C1=C(C)CCCC1(C)C)=C/O[C@H]1C=C(C)C(=O)O1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | MHRGRSASARQERDFRALMDLAHGFMASQVLFAGCALRVFDAAALGPVDAAALARSSGLSPRGTRLLLDACAGLGLLRRRRGAGPRGPAYTNSPLASTFLVAGSPLSQRSLLLYLAGTTYLCWGHLADGVREGRSQYARAVGVDADDPFTAIYRSEAERLLFMRGLQETWSLCGGRVLTAFDLSPFRVICDLGGGSGALARMAARLYPGSEVTVFETPDVVAAARAHFPPPADEDGAEPRVRFLSGDFFRSPLPPADLYVLARVLHDWADAACVELLRRVRGALRPGGAVLLVESVLSPGGAGPTRTLLLSLTMLLQARG... | 0 |
14,019 | 79,255 | UN | 79,255 | Q00455 | 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 | MASPAGNITFEDYLGLNAALFEWADSYDSKDWDRLRKCIAPELRIDYRSFLDKIWEAMPAEEFIAMISDKSVLGNPLLKTQHFIGGSRWEKVSDTEVIGHHQLRVPHQKYTDASRTEVAVKGHAHSYNMHWYRKVNGVWKFAGLNPEIRWSEYDFDAVFADGRDSYGTEDQKTDVKVVEKEIKFAAAH | 0 |
14,020 | 70,803 | UN | 70,803 | Q6GH64 | 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=C[C@H](O)[C@H](O)CS(=O)(=O)[O-].O=C(CO)[C@@H](O)[C@H](O)COP(=O)([O-])[O-] | 2.2.1.15 | 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(CO)[C@@H](O)[C@H](O)COP(=O)(O)O.O=C[C@H](O)[C@H](O)CS(=O)(=O)O | MFNEKDQLAVDTLRALSIDTIEKANSGHPGLPMGAAPMAYTLWTRHLNFNPQSKDYFNRDRFVLSAGHGSALLYSLLHVSGSLELEELKQFRQWGSKTPGHPEYRHTDGVEVTTGPLGQGFSMSVGLALAEDHLAGKFNKEGYNVVDHYTYVLASDGDLMEGISHEAASFAGHNKLSKLVVLYDSNDISLDGELNKAFSENTKARFEAYGWNYLLVKDGNDLEEIDKAITTAKSQEGPTIIEVKTTIGFGSPNKAGTNGVHGAPLGEDERKLTFENYGLDPEKRFNVSEEVYEIFQNTMLKRANEDESQWNSLLEKYAET... | 0 |
14,021 | 81,103 | UN | 81,103 | Q7XYS9 | 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 | MSSSKSIDLKSKFLKVYDTLKSDLINDPAFEFDDDSRQWIQKMLDYNVPGGKLNRGLSVVDSYQLLKGGELSDDEIFLSSALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAANDGILLRNHVPRILKKHFRGKPYYVDLVDLFNEVEFQTASGQMIDLITTLVGEKDLSKYSLSIHRRIVQYKTAYYSFYLPVACALLMFGEDLDKHVEVKNVLVEMGTYFQVQDDYLDCFGAPEVIGKIGTDIEDFKCSWLVVKALELANEEQKKTLHENYGKKDPASVAKVKEVYHTLNLQAVFEDYEATSYKKLIT... | 0 |
14,022 | 30,483 | UN | 30,483 | Q9GMC7 | CC[C@H](C)[C@H](NO)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>>CC[C@H](C)[C@@H](C(=O)[O-])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 | CC[C@H](C)[C@H](NO)C(=O)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>>CC[C@H](C)[C@@H](C(=O)O)N(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 | MWLLLAVFLLTLAYLFWPKTKHSGAKYPRSLPSLPLVGSLPFLPRRGQQHKNFFKLQEKYGPIYSFRLGSKTTVMIGHHQLAREVLLKKGKEFSGRPKVATLDILSDNQKGIAFADHGAHWQLHRKLALNAFALFKDGNLKLEKIINQEANVLCDFLATQHGEAIDLSEPLSLAVTNIISFICFNFSFKNEDPALKAIQNVNDGILEVLSKEVLLDIFPVLKIFPSKAMEKMKGYVQTRNELLNEILEKCQENFSSDSITNLLHILIQAKVNADNNNAGPDQDSKLLSSRHMLATIGDIFGAGVETTTSVIKWIVAYLLH... | 0 |
14,023 | 59,216 | UN | 59,216 | Q9LFM5 | 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 | MGTCRESEPTQIFVPGPIIVGAGPSGLAVAACLSNRGVPSVILERTDCLASLWQKRTYDRLKLHLPKHFCELPLMPFPKNFPKYPSKQLFISYVESYAARFNIKPVFNQTVEKAEFDDASGLWNVKTQDGVYTSTWLVVATGENAEPVFPNIPGLKKFTGPVVHTSAYKSGSAFANRKVLVVGCGNSGMEVSLDLCRYNALPHMVVRNSVHVLPRDFFGLSTFGIAMTLLKWFPLKLVDKFLLLLANSTLGNTDLLGLRRPKTGPIELKNVTGKTPVLDVGAISLIRSGQIKVTQAVKEITRNGAKFLNGKEIEFDSIIL... | 0 |
14,024 | 81,131 | UN | 81,131 | B5UAQ8 | COC1=CC(C[C@H]2C[NH2+][C@@H](CC3=CC=CC=C3)CN2)=CC(OC)=C1O.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>>COC1=C2OCOC2=CC(C[C@H]2C[NH2+][C@@H](CC3=CC=CC=C3)CN2)=C1.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 | COc1cc(C[C@H]2CN[C@@H](Cc3ccccc3)CN2)cc(OC)c1O.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>>COc1cc(C[C@H]2CN[C@@H](Cc3ccccc3)CN2)cc2c1OCO2.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.O.O | MEESLWVVTATVVVVFAIAKLLKKSSSISTMEWPKGPKKLPIIGNLHQLGGEAFHVVLANLAKIHGTVMTIWVGAWRPMIVISDIDKAWEVLVNKSSDYAGRDFPEITKIISANWKNISCSDSGPFWQNLRKGLQGGALAPLNVISQYQLQERDMKNLITSMQEKASKNNGILKPLDYLKEETIRLLSRLIFGQSFNDENFVKGVHLALDDLVRISGYASLADAFKFCENLPSHKKSIREVHEVNERVVNLVKPYLVKNPPTNTYLYFLNSQKFSDEVIISAVLEVYDLGVDSTASTAVWALTFLVREPRVQEKLYKEII... | 0 |
14,025 | 78,823 | UN | 78,823 | P05201 | C[C@H](CCNC(N)=[NH2+])C(=O)C(=O)[O-].[NH3+][C@@H](CC(=O)[O-])C(=O)[O-]>>C[C@H](CCNC(N)=[NH2+])[C@H]([NH3+])C(=O)[O-].O=C([O-])CC(=O)C(=O)[O-] | 2.6.1.126 | C[C@H](CCNC(=N)N)C(=O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O>>C[C@H](CCNC(=N)N)[C@H](N)C(=O)O.O=C(O)CC(=O)C(=O)O | MAPPSVFAQVPQAPPVLVFKLTADFRDDPDPRKVNLGVGAYRTDESQPWVLPVVRKVEQKIANDNSLNHEYLPILGLAEFRSCASRLVLGDNSLAIRENRVGGVQSLGGTGALRIGADFLGRWYNGTDNKNTPIYVSSPTWENHNAVFSAAGFKDIRPYCYWDAEKRGLDLQGFLNDLENAPEFSIFVLHACAHNPTGTDPTPEQWKQIAAVMQRRFLFPFFDSAYQGFASGDLEKDAWAIRYFVSEGFELFCAQSFSKNFGLYNERVGNLTVVGKESDSVLRVLSQMEKIVRITWSNPPAQGARIVAATLSDPELFKEW... | 0 |
14,026 | 49,508 | UN | 49,508 | P18789 | [H]P(=O)([O-])CC(O)(CC(=O)[O-])C(=O)[O-]>>O=C([O-])C/C(=C/[PH](=O)[O-])C(=O)[O-].[H]O[H] | null | O=C(O)CC(O)(C[PH](=O)O)C(=O)O>>O.O=C(O)C/C(=C/[PH](=O)O)C(=O)O | MSNRKAKLSFENQSVEFPIYSPTLGKDVIDVKTLGNHGAYALDVGFYSTAACESKITFIDGEKGILLYRGYPIDQLADKSDYMEVCYLLMYGELPNKGEKEKFVRTIKEHTSVYEQVTKFFNGFHYDAHPMAMVLSTIGALSAFYHDALDITKPADRELSAIRLIAKMPTLAAMSYKYSIGQPFMHPRRAMNYAENFLHMLFGTPYEETEPDPVLARAMDRIFILHADHEQNASTTTVRVAGSTGANPFACISAGISALWGPAHGGANEACLNMLRKIGDEKNIGQYIKKAKDKNDPFRLMGFGHRVYKNYDPRAKVMQK... | 0 |
14,027 | 69,611 | UN | 69,611 | Q9W2M2 | OC[C@H]1O[C@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.[H]O[H]>>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O | 3.2.1.216 | O.OC[C@H]1O[C@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O>>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | MFKLPTISLLLVSWSCLVALSQAKTYSLPDLTTDYNNAIPVDEEEAQDPFASCKIYCEGNLLHTIQTAVPKLFADSKTFVDMKLNNSPDKTLEDFNAMMEAKNQTPSSEDLKQFVDKYFSAPGTELEKWTPTDWKENPSFLDLISDPDLKQWGVELNSIWKDLGRKMKDEVSKNPEYYSIIPVPNPVIVPGGRFIEFYYWDSYWIIRGLLYSQMFDTARGMIENFFSIVNRFGFIPNGGRVYYHGRSQPPLLTGMVKSYVDFTNDDKFAIDALDTLEHEFEFFVNNHNVTVKNHSLCVYRDSSSGPRPESYREDVETGEE... | 0 |
14,028 | 75,763 | UN | 75,763 | P80894 | 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 | MAGEQNIKYFNIKGRMEAIRWLLAVAGVEFEEKFFETKEQLQKLKETVLLFQQVPMVEIDGMKLVQTRAILHYIAEKYNLLGKDMKEHAQIIMYSEGTMDLMELIMIYPFLKGEEKKQRLVEIANKAKGRYFPAFENVLKTHGQNFLVGNQLSMADVQLFEAILMVEEKVPDALSGFPLLQAFKTRISNIPTVKTFLAPGSKRKPVPDAKYVEDIIKIFYF | 0 |
14,029 | 78,783 | UN | 78,783 | P16165 | 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 | MAPADGESSPPPHVAVVAFPFSSHAAVLLSIARALAAAAAPSGATLSFLSTASSLAQLRKASSASAGHGLPGNLRFVEVPDGAPAAEETVPVPRQMQLFMEAAEAGGVKAWLEAARAAAGGARVTCVVGDAFVWPAADAAASAGAPWVPVWTAASCALLAHIRTDSLREDVGDQAANRVDEPLISHPGLASYRVRDLPDGVVSGDFNYVISLLVHRMGQCLPRSAAAVALNTFPGLDPPDVTAALAEILPNCVPFGPYHLLLAEDDADTAAPADPHGCLAWLGRQPARGVAYVSFGTVACPRPDELRELAAGLEASAAPF... | 0 |
14,030 | 56,356 | UN | 56,356 | C4TP09 | O=C([O-])C1=CC(Br)=C(O)C=C1.[Br-].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.[H+].[H+].[H+]>>OC1=C(Br)C=C(Br)C=C1.O=C=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](... | null | Br.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(O)c1ccc(O)c(Br)c1.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@H]2O)c1.O.O.O=C=O.Oc1ccc(Br)cc1Br | MRTQVGIIGAGPAGLLLSHLLYLQGIESIIIENRTREEIEGTIRAGVLEQGTVDLMNQMGVGARMMKEGHFHEGFELRFNGRGHRINVHELTGGKYVTVYAQHEVIKDLVAARLQTGGQIHFNVGDVSLHDVDTSSPKIRFRPNKDGELQEIECDFIAGCDGFRGPSRPAIPQSVRKEYQKVYPFSWLGILVEAPPSAHELIYANHERGFALVSTRSPQIQRLYLQVDAQDHIDNWSDDRIWSELHARLETRDGFKLLEGPIFQKGIVSMRSFVCDPMQHGRLFLAGDAAHIVPPTGAKGLNLAAADVQVLARGLEAYYK... | 0 |
14,031 | 79,179 | UN | 79,179 | O14734 | O=C([O-])C1CCCCC1.CCCC(=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)C1CCCCC1.CCCC(=O)[O-] | 2.3.1.315 | CCCC(=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)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.CCCC(=O)O | MSSPQAPEDGQGCGDRGDPPGDLRSVLVTTVLNLEPLDEDLFRGRHYWVPAKRLFGGQIVGQALVAAAKSVSEDVHVHSLHCYFVRAGDPKLPVLYQVERTRTGSSFSVRSVKAVQHGKPIFICQASFQQAQPSPMQHQFSMPTVPPPEELLDCETLIDQYLRDPNLQKRYPLALNRIAAQEVPIEIKPVNPSPLSQLQRMEPKQMFWVRARGYIGEGDMKMHCCVAAYISDYAFLGTALLPHQWQHKVHFMVSLDHSMWFHAPFRADHWMLYECESPWAGGSRGLVHGRLWRQDGVLAVTCAQEGVIRVKPQVSESKL | 0 |
14,032 | 80,087 | UN | 80,087 | Q46337 | [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.[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.[NH3+]CCS(=O)(=O)[O-].[H]O[H].[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.[SH]12[Fe]3[S... | null | NCCS(=O)(=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.[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>>NCC(=O)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.[SH]12[Fe]3[SH]4... | MSQNTSYRLPAEQSPAARIDRGEALVLTVDGKQLEAFRGDTVASAMLANGQRACGNSMYLDRPRGIFSAGVEEPNALVTVEARHEQDINESMLAATTVPVTANLSATLLRGLGVLDPSTDPAYYDHVHVHTDVLVVGAGPAGLAAAREASRSGARVLLLDERAEAGGSLRDAAGEQIDGQDAAAWIDATVAELAAAEETTHLQRTTVLGSYDANYVVAVQRRTVHLDGPSGAGVSRERIWHIRANQVVLATGAHERPIVFENNDRPGIMLAGAVRSYLNCYGVRAGSQIVVATTNDSAYPLVADLAASGGVVAVIDARTT... | 0 |
14,033 | 66,952 | UN | 66,952 | C0Q3A6 | 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]1O.CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O2)C(=O)NC1=O>>CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C... | 2.4.1.377 | 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]1O.Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O>>CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C... | MTVLIHVLGSDIPHHNHTVLRFFNDTLAATSEHAREFMVAGEDNGFTESCPALSLHFYGSKKVLAQAVIAKAKANRRQRFFFHGQFNTSLWLALLSGGIKPAQFYWHIWGADLYEVSHGLKFRLFYPLRRIAQGRVGGVFATRGDLSYFARQHPGVRGELLYFPTRMDPSLNAMAKERQRAGKLTILVGNSGDRSNQHIAALRAVYQQFGDTVNVVVPMGYPANNQAYIDEVRQAGLALFSAENLQILSEKMEFDAYLALLRQCDLGYFIFARQQGIGTLCLLIQADIPCVLNRDNPFWQDMAEQHLPVLFTTDDLNEQV... | 0 |
14,034 | 78,483 | UN | 78,483 | Q0SQB9 | [NH3+]C(CCP(=O)([O-])O)C(=O)[O-].NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C=C1>>NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])CCC([NH3+])C(=O)[O-])[C@@H](O)[C@H]2O)C=C1.O=P([O-])([O-])OP(=O)([O-])O | null | NC(CCP(=O)(O)O)C(=O)O.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1>>Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CCC(N)C(=O)O)[C@@H](O)[C@H]2O)c(=O)n1.O=P(O)(O)OP(=O)(O)O | MGKVVSVILAGGKGKRMGAEVSKQFIEINGKPIIYYTLKAFEECKDIDEIILVLPKDEIDYFKREIEPRFDFKISKIIEGGKERQDSVYNALNSIGDCDIVLIHDGARAFVSNKIIEDGIKYSREFGAAAPGVMPKDTIKVKNLEGFSVDTPNRASLVAVQTPQCFKYNLIKKGHNKVKNEKIQVTDDTMIVELLGEKVYLFEGDYKNIKVTTPEDLILAEHFVK | 0 |
14,035 | 78,811 | UN | 78,811 | N4WYI1 | NC(=[NH2+])NCCCC[NH2+]CC[C@H]([NH3+])C(=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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)=C1.[H]O[H]>>[H]C(=O)C[C@H]([NH3+])C(=O)[O-].NC(=[NH2+])NCCCC[NH3+].NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@... | 1.5.1.55 | N=C(N)NCCCCNCC[C@H](N)C(=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@H]2O)c1.O>>N=C(N)NCCCCN.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.N[C@@H](CC=O)C(=O)O | MSPHVDMSSGSPDGAAPAVQKAFNGFLTENIDESQFPALENRSHLRYTPQDELHDMICVGFGPASLAIGVALHDALDGTDGSLADVQGLQSRPPKVAFLEKQPQFAWHAGMLLPGAKMQITFMKDMATMRNPRSEFTFLNYLHQKDRLVEFANLNTFLPARVEYEDYMKWCASWFEEVVAYSQEVVKVMPEKSASGEITSFNVMSHNHLTGRTESRRAKHVVIAAGGRPNIPAPFPTNHPRVIHSSQFSYMSKQLLKDHDAPYNIAVVGNGQSAAEIFDFLHANYPNSRTRLLIKGGALRPSDDSPFVNEIFNPSRTDCT... | 0 |
14,036 | 79,299 | UN | 79,299 | Q84P24 | [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 | MAATHLHIPPNPKTQTSHQNPPFWFSSKTGIYTSKFPSLHLPVDPNLDAVSALFSHKHHGDTALIDSLTGFSISHTELQIMVQSMAAGIYHVLGVRQGDVVSLVLPNSVYFPMIFLSLISLGAIVTTMNPSSSLGEIKKQVSECSVGLAFTSTENVEKLSSLGVSVISVSESYDFDSIRIENPKFYSIMKESFGFVPKPLIKQDDVAAIMYSSGTTGASKGVLLTHRNLIASMELFVRFEASQYEYPGSSNVYLAALPLCHIYGLSLFVMGLLSLGSTIVVMKRFDASDVVNVIERFKITHFPVVPPMLMALTKKAKGVC... | 0 |
14,037 | 80,947 | UN | 80,947 | A3MNG3 | *N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](*)O)C(*)=O.[NH3+]CC(=O)[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.[H+] | null | *N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](*)O)C(*)=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](O)CC(=O)NCC(=O)O | MNPLATLEQGLADIDAQGLRRCRRVADTACGAHMTVDGRAIIGFASNDYLGLAAHPRLVEAFAEGARRYGSGSGGSHLLGGHSRAHATLEDELAAFSGGFSDAPRALYFSTGYMANLAALTALAGRGATIFSDALNHASLIDGARLSRANVQIYPHGDADALDARLRACDAPTKLIVSDTVFSMDGDVAPLARLVALAETHGAWLVVDDAHGFGVLGPQGRGALAAHGLRSPNLVYVGTLGKAAGVAGAFVVAHETVIEWLVQRARSYIFTTAAPPSVACAVSASLAVIASDEGDARRAHLGALIKRTRAILRATHWQPV... | 0 |
14,038 | 80,875 | UN | 80,875 | Q9SYN1 | CC1=CC(O)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@@H]2OC2(C)C)C(=O)O1>>[H][C@@]1(CC/C(C)=C/CC/C(C)=C/CC2=C(O)C=C(C)OC2=O)C(=C)CC[C@H](O)C1(C)C | null | C/C(=C\CC/C(C)=C/Cc1c(O)cc(C)oc1=O)CC/C=C(\C)CC[C@@H]1OC1(C)C>>C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)oc1=O | MWRLKIGAKGGDETHLFTTNNYTGRQTWEFDADACSPEELAEVDEARQNFSINRSRFKISADLLWRMQFLREKKFEQKIPRVEIGDAENITYKDAKTALRRGILYFKALQAEDGHWPAENSGCLFFEAPFVICLYITGHLEKILTLEHRKELLRYMYNHQNEDGGWGIHVEGQSAMFCTVINYICLRILGVEADLDDIKGSGCARARKWILDHGGATYTPLIGKAWLSILGVYDWSGCKPIPPEVWMLPTFSPFNGGTLWIYFRDIFMGVSYLYGKKFVATPTPLILQLREELYPQPYDKILWSQARNQCAKEDLYYPQS... | 0 |
14,039 | 75,771 | UN | 75,771 | Q6GUQ4 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-].[H]O[H]>>CC/C=C\C/C=C\C[C@@H](O)CCCCCCCCC(=O)[O-] | null | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.O>>CC/C=C\C/C=C\C[C@@H](O)CCCCCCCCC(=O)O | MSALGVSVALLVWVAVLLLVSIWRQVHSSWNLPPGPFPLPIIGNLFQLELKNIPKSFTRLAQRFGPVFTLYVGSRRVVVVHGYKAVREVLLDHKDEFSGRGDIPAFHAHRDRGIIFNNGPTWKDIRRFSLTTLRNYGMGKQGNESRIQREAHFLLEALRKTQGQPFDPTFLIGCAPCNVIADILFRKHFDYNDEKFLRLMYLFNENFQLLSTPWLQLYNNFPSLLHYLPGSHRKVMKNVAEIKEYVSERVKEHLQSLDPNCPRDLTDCLLVEMEKEKHSAERLYTMDGITVTVADLFFAGTETTSTTLRYGLLILMKYPE... | 0 |
14,040 | 75,263 | UN | 75,263 | P13006 | O=C1C=C(C2=CC=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=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)cc2)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)cc4)cc(=O)c3c2O)O[C@H](CO)[C@H]1O.OO | MQTLLVSSLVVSLAAALPHYIRSNGIEASLLTDPKDVSGRTVDYIIAGGGLTGLTTAARLTENPNISVLVIESGSYESDRGPIIEDLNAYGDIFGSSVDHAYETVELATNNQTALIRSGNGLGGSTLVNGGTWTRPHKAQVDSWETVFGNEGWNWDNVAAYSLQAERARAPNAKQIAAGHYFNASCHGVNGTVHAGPRDTGDDYSPIVKALMSAVEDRGVPTKKDFGCGDPHGVSMFPNTLHEDQVRSDAAREWLLPNYQRPNLQVLTGQYVGKVLLSQNGTTPRAVGVEFGTHKGNTHNVYAKHEVLLAAGSAVSPTIL... | 0 |
14,041 | 81,492 | LR | 81,491 | B9ZUK6 | 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\... | MNTQPLERALAAFREVLGTAHVSTDESARAAAETATFATTHRIPAIISPGSAAEVEACVRIAREHGVPLYPVSTGKNWGYGSRVPTSDGAIVLSLARMNRILDFNEELAYVAIEPGVTMRQLVAYLNDRGSRLMLSVTGSTPDSSVVGNICDRGFGAGVNAERIAHICNIEVVLPNGERLNTGFGRFPGAQTASIHRWGIGPQLDGLFTQSNLGIVTRMTIWLAPRPRHHEIFYFRLRDERRVEAVTDIIRDLKLQGLPRASVSLWNDYKLVSMKGQYPWQEAAGKTPLPEALLAKLRRAWGGAAWLGGGAILAASQDQI... | 1 |
14,042 | 80,215 | UN | 80,215 | K7NBZ9 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C>>[H][C@@]12CC[C@H](C(C)C)[C@@]1(C)CC[C@]1(C)/C3=C/C[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C | null | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C>>CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | MWRLKVGAESVGENDEKWLKSISNHLGRQVWEFCPDAGTQQQLLQVHKARKAFHDDRFHRKQSSDLFITIQYGKEVENGGKTAGVKLKEGEEVRKEAVESSLERALSFYSSIQTSDGNWASDLGGPMFLLPGLVIALYVTGVLNSVLSKHHRQEMCRYVYNHQNEDGGWGLHIEGPSTMFGSALNYVALRLLGEDANAGAMPKARAWILDHGGATGITSWGKLWLSVLGVYEWSGNNPLPPEFWLFPYFLPFHPGRMWCHCRMVYLPMSYLYGKRFVGPITPIVLSLRKELYAVPYHEIDWNKSRNTCAKEDLYYPHPKM... | 0 |
14,043 | 80,211 | UN | 80,211 | Q48440 | NC(=[NH2+])NCCC[C@@H]1NC(=O)/C(=C/C2=CC=C(O)C=C2)NC1=O.[H]*[H].O=O>>NC(=[NH2+])NCCC[C@@H]1NC(=O)/C(=C/C2=CC=C(O)C(O)=C2)NC1=O.*.[H]O[H] | null | N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2ccc(O)cc2)NC1=O.O=O>>N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2ccc(O)c(O)c2)NC1=O.O | MKPENFRADTKRPLTGEEYLKSLQDGREIYIYGERVKDVTTHPAFRNAAASVAQLYDALHNPELQNTLCWGTDTGSGGYTHKFFRVAKSADDLRQQRDAIAEWSRLSYGWMGRTPDYKAAFGGGLGANPGFYGQFEQNARDWYTRIQETGLYFNHAIVNPPIDRHKPADEVKDVYIKLEKETDAGIIVSGAKVVATNSALTHYNMIGFGSAQVMGENPDFALMFVAPMDAEGDKLISRASYELVAGATGSPYDYPLSSRFDENDAILVMDNVLIPWENVLIYRDFDRCRRWTMEGGFARMYPLQACVRLAVKLDFITALL... | 0 |
14,044 | 81,487 | UN | 81,487 | Q6GMI9 | 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 | MMRMSWMVTVINRRMMKILIALALIAYIASVWGTYANMRSIQEHGEMKIEQRIDEAVGPLREKIRELELSFTQKYPPVKFLSEKDRKRILITGGAGFVGSHLTDKLMMDGHEVTVVDNFFTGRKRNVEHWIGHENFELINHDVVEPLYIEVDQIYHLASPASPPNYMYNPIKTLKTNTIGTLNMLGLAKRVGARLLLASTSEVYGDPEVHPQNEDYWGHVNPIGPRACYDEGKRVAETMCYAYMKQEGVEVRVARIFNTFGSRMHMNDGRVVSNFILQALQGEALTVYGSGSQTRAFQYVSDLVNGLVSLMNSNISSPVN... | 0 |
14,045 | 81,139 | UN | 81,139 | P58777 | COC1=CC(C[C@H]2C[NH2+][C@@H](CC3=CC=CC=C3)CN2C(=O)/C=C/C2=CC=CC=C2)=CC(OC)=C1O.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-]>>COC1=CC(C[C@H]2CN(C(C)=O)[C@@H](CC3=CC=CC=C3)CN2C(=O)/C=C/C2=CC=CC=C2)=CC(OC)=C1O.CC(C)(COP(=O)([O-])OP(=O)([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.COc1cc(C[C@H]2CN[C@@H](Cc3ccccc3)CN2C(=O)/C=C/c2ccccc2)cc(OC)c1O>>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.COc1cc(C[C@H]2CN(C(C)=O)[C@... | MEKKITGYTTVDISQWHRKEHFEAFQSVAQCTYNQTVQLDITAFLKTVKKNKHKFYPAFIHILARLMNAHPEFRMAMKDGELVIWDSVHPCYTVFHEQTETFSSLWSEYHDDFRQFLHIYSQDVACYGENLAYFPKGFIENMFFVSANPWVSFTSFDLNVAAMDNFFAPVFTMGKYYTQGDKVLMPLAIQVHHAVCDGFHVGRMLNELQQYCDEWQGGA | 0 |
14,046 | 78,659 | UN | 78,659 | P03940 | [H][C@@]12CC[C@@H](C(=O)[O-])[C@@]13C=CC[C@@]3(C)CC2(C)C.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-].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=O>>[H][C@]12CC[C@H]3C(=O)OC4C(=O)C[C@@](C)(CC1(C)C)[C@@]432.CC1=C(C)C=C2C(=C1)/N=C1/C(=O)[N-]C(... | null | CC1(C)C[C@]2(C)CC=C[C@@]23[C@H](C(=O)O)CC[C@@H]13.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.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=O>>CC1(C)C[C@]2(C)CC(=O)C3OC(=O)[C@@H]4CC[C@@H]1[C@]342.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)... | MLLPGLLLLLLLLAGTRWLWGQWKLRKLHLPPLAPGFLHFLQPNLPIYLLGLTQKLGPIYRIRLGMQDVVVLNSNRTIEEALIQKWVDFAGRPHMLNGKMDLDLSLGDYSLMWKAHKKLSRSALMLGMRDSMEPLIEQLTQEFCERMRAQAGTPVAIHKEFSFLTCSIISCLTFGDKDSTLVQTLHDCVQDLLQAWNHWSIQILTIIPLLRFLPNPGLQKLKQIQESRDHIVKQQLKQHKDSLVAGQWKDMIDYMLQGVEKQRDGKDEERLHEGHVHMSVVDLFIGGTETTATTLSWAVAFLLHHPEIQKRLQEELDLKL... | 0 |
14,047 | 78,807 | UN | 78,807 | P72587 | NC(=[NH2+])NCCCC[NH2+]CC[C@H]([NH3+])C(=O)[O-].[H+]>>NC(=[NH2+])NCCCC[NH2+]CCC[NH3+].O=C=O | 4.1.1.127 | N=C(N)NCCCCNCC[C@H](N)C(=O)O>>N=C(N)NCCCCNCCCN.O=C=O | MGEEPVPADKALGKKFKKKNASWSIEESEALYRVEAWGAPYFAINAAGNITVSPNGDRGGSLDLLELVEALRQRKLGLPLLIRFSDILADRLERLNSCFAKAIARYNYPNTYQAVYPVKCNQQRHLVEALVRFGQTSQCGLEAGSKPELMIALATLPPPLDRQDKHTKPLIICNGYKDQDYLETALLAKRLGHRPIIIIEQLRELEWVLHISQQLNIKPMLGVRARLSCQSLKSSEISSGNGDRAKLGLTMPDIVTVIHRLEENNCLDCLKMLHFHLGTQVSDIALIKEAMREASQLYVELVKLGAKMRYLNVGGGLAVD... | 0 |
14,048 | 46,788 | UN | 46,788 | Q41319 | *OC[C@@H](COC(=O)CCCC/C=C\C/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)CCCC/C=C\C/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)CCCC/C=C\C/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)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(*)=O.O.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1 | MALNFNSPTFQSIKTTRRPCSPLRSPRVFMASTLRPPSVEDGNVKKPFSPPREVHVQVTHSMPPEKREIFDSLHGWADNNILVHLKPVEKCWQASDFLPDPASEGFEDQVKELRERCKEIPDDYFVVLVGDMITEEALPTYQTMLNTLDGVRDETGASLTPWAIWTRAWTAEENRHGDLLNKYLYLSGRVDMRQIEKTIQYLIGSGMDPRTENNPYLGFIYTSFQERATFISHGNTARHAKEHGDMKLAQVCGIIAADEKRHETAYTKIVEKLFEVDPDGTVLAVADMMRKKISMPAHLMYDGRDDNLFEHFSTVAQRLG... | 0 |
14,049 | 56,376 | UN | 56,376 | C8VBV0 | O=C([O-])C1=CC(Br)=C(O)C(O)=C1.[Br-].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.[H+].[H+].[H+]>>OC1=CC(Br)=CC(Br)=C1O.O=C=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... | null | Br.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(O)c1cc(O)c(O)c(Br)c1.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@H]2O)c1.O.O.O=C=O.Oc1cc(Br)cc(Br)c1O | MTTDSYPKKYDIVIVGAGPVGILLSLCMSRWGYKVKHIDNRPVPTATGRADGIQPRSTEILRNLGLKRKIMAYDPAKVYDVSFWDPRPDGSGIMRTGNWPSCPRFIDTRYPFTTLVHQGKIETVFLDEIKKAGTTVERPWTIIGFKNDGLDATYPVQVQLKCLDTNVVETVRAKYLFSGEGARSFVREQLGIQIRHKDPISYVWGVMDGVVRTDFPDIQTKCTIHSDAGSIMVIPREDDMVRLYVQIASSSDPDFNPRKTATAEEVQNVAKKILKPYYIEWDRVEWYSVYPIGQGISEKYTLDERVFMGGDACHTHSPKA... | 0 |
14,051 | 77,967 | UN | 77,967 | C3L541 | 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 | MYDISGWKHVFKLDPNKELSDEHLEMICESGTDAVIVGGSDGVTIDNVLHMLVSIRRYAVPCVLEVSDVEAITPGFDFYYIPSVLNSRKVEWVTGVHHEALKEFGDIMDWDEIFMEGYCVLNPEAKVAQLTDAKCDVTEDDVIAYARLADKLLRLPIFYLEYSGTYGDVELVKNVKAELKQAKLYYGGGISNAEQAKEMAQHADTVVVGNIIYDDIKAALKTVKAVKGE | 0 |
14,052 | 81,127 | UN | 81,127 | Q9FXW4 | COC1=CC(C[C@H]2CN(C(C)=O)[C@@H](CC3=CC=CC=C3)CN2C(=O)/C=C/C2=CC=CC=C2)=CC(OC)=C1O.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>>COC1=C2\OCO\C2=C/C(C[C@H]2CN(C(C)=O)[C@@H](CC3=CC=CC=C3)CN2C(=O)/C=C/C2=CC=CC=C2)=C\1.CC1=C(C)C=C2C(=C1)/N=C1/C(=O)[N-]C(=O)N=C1N2C[C@H](O)[C@H](O)[C@H]... | null | COc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(=O)/C=C/c2ccccc2)cc(OC)c1O.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>>COc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(=O)/C=C/c2ccccc2)cc2c1OCO2.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.O.O | MEVLSIAIVSFSFLLFLFFILRDSRPKNLPPGPRPSPIVGNLLQLGDKPHAEFAKLAQKYGELFSLKLGSQTVVVASSPAAAAEILKTHDKILSGRYVFQSFRVKEHVENSIVWSECNDNWKLLRKVCRTELFTPKMIESQSEIREAKAREMVKFLRGKEGEVVKIVEVVFGTLVNIFGNLIFSKDVFDLEDPTGGSVELKEHLWKLLDMGNSTNPADYFPIMGKLDLFGQRRAVAEVLQQIYDVWGVMLKERRGTKGSESKNDFVDVLLNAGLDDQKINALLMELFGAGTETSASTIEWAITELTKKPLVVSKIRLELV... | 0 |
14,053 | 78,767 | UN | 78,767 | A0A3Q7GYG2 | O=C1/C=C(/C2=CC=C(O)C(O)=C2)OC2=C1C(O)=CC([O-])=C2[C@@H]1O[C@H](CO)[C@@H](O)C(=O)[C@H]1O>>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)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)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 | MANKKNNMYANELIEAEALSWDYILTYLRPPCIRCAIQLGIPDILHKSAHPIMSLSDLIAALPNVNPSKTTFIPILMRVLVDLGLFNYHPQQGDGYSLTSVGRLFVESDPSNKRSIFTFLIQFEIVDSMSDWLRNDLPTAFETAHGKSIWDYCSGESEYSGVFNDAMASDSKLISNLLISDCCSGVFEGLTSLVDVGGGTGTVAMAIAGAFPSLKCTVLDLPHAIGDRKGTQNLEFVAGNMFDKIPHANAILLKWILHDWNDEDCVKILKKCKESIPSKENGGKVIIIDIVMEDNCSNNEQLVQSQHLMDLLVRITYDSK... | 0 |
14,054 | 64,168 | UN | 64,168 | Q50LF2 | 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 | MADLLPEHPEFLWNNPEPKKSYDVVIVGGGGHGLATAYYLAKNHGITNVAVLEKGWLAGGNMARNTTIIRSNYLWDESAGIYEKSLKLWEELPEELEYDFLFSQRGVLNLAHTLGDVRESIRRVEANKFNGVDAEWLTPEQVKEVCPIINTGDNIRYPVMGATYQPRAGIAKHDHVAWAFARKANEMGVDIIQNCEVTGFLKDGEKVTGVKTTRGTILAGKVALAGAGHSSVLAELAGFELPIQSHPLQALVSELFEPVHPTVVMSNHIHVYVSQAHKGELVMGAGIDSYNGYGQRGAFHVIEEQMAAAVELFPIFARAH... | 0 |
14,055 | 76,491 | UN | 76,491 | Q05957 | COC1=C(O)C=CC(/C=C/C(=O)[O-])=C1.[H]O[H]>>[H]C(=O)C1=CC(OC)=C(O)C=C1.CC(=O)[O-] | 4.1.2.65 | COc1cc(/C=C/C(=O)O)ccc1O.O>>CC(=O)O.COc1cc(C=O)ccc1O | MAPPNGTTNGETEVATQGSYTAVSTGRKTTMHRLIEEHGSVLMPGVQDALSAAVVEKTGFHAAFVSGYSVSAAMLGLPDFGLLTTTEVVEATRRITAAAPNLCVVVDGDTGGGGPLNVQRFIRELISAGAKGVFLEDQVWPKKCGHMRGKAVVPAEEHALKIAAAREAIGDSDFFLVARTDARAPHGLEEGIRRANLYKEAGADATFVEAPANVDELKEVSAKTKGLRIANMIEGGKTPLHTPEEFKEMGFHLIAHSLTAVYATARALVNIMKILKEKGTTRDDLDQMATFSEFNELISLESWYEMESKFKNFTPKAT | 0 |
14,056 | 76,095 | UN | 76,095 | Q06367 | 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 | MSTSAMELLLTATIFCLVLWVVRIFRPQVPKGLKSPPGPWGWPLIGHMLTLGKNPHLALTRLSARYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYSFTFISDGQSMTFNPDSGPVWAARRRLAQSALKSFSVASDPASVSSCYLEEHVKKEAEYLIKKFQELMAGPGHFDPYRYVVVSVANVISAICFGQRYSHDDQQLLELIDLNNEFGEVTGSGNPSDFIPILRYLPSATMDTFKDLNRRFSVFIQKMIKEHYKTFEKGHIRDITDSLIEHCQDRKLDKNANIQISDQKIIGIVLDLFGAGFDTITT... | 0 |
14,057 | 80,851 | UN | 80,851 | Q8VWG4 | C[NH+](C)[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[N+](C)(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)[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>>C[N+](C)(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 | MAQRVQEEDEQMTSTDDLIQAEIELYHHCFAFIKSTALRAATDLCISDAIHRNGGAATLSDLALNIGLHPTKLSHLRRLMRVPTVSGVFAVEDHNGEAMYTLTRVSRLLLNGDGERTHALSHLVRVLVNPLTVASHFSIHEWFTIEQAAAMTPFEVAHGCTRWEIIANDAKDGSVFNTAMVEDSRVAMDIILKESCGVFQGISSLVDVGGGHGAAAAAIATAFPNIKCTVLDLPHIVAEAPTTHSNIQFVGGDFFEFIPAADVVLLKYILHAWQDDDCVKILRRCKEAILARDAGGKVIIIEVVVGIGPKEIVPKEMQIL... | 0 |
14,058 | 65,788 | UN | 65,788 | S5SC42 | CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1.O=O.[H+].[H+]>>CNC(=O)NC1=CC=C(Cl)C(Cl)=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)c(Cl)c1.O=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1>>C=O.CNC(=O)Nc1ccc(Cl)c(Cl)c1.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1 | MTVDALSNADNQDLRDNFIANRFLSHEAKLLDQRRFTEWLDLLDDEIRYIVPLRLMALDFDREVRADSFHINDGKVNLKVRAKRSSVSSGWGETPPSRTLRLVGSVMTDRIDQEGVLEVESAVIIYRQRAAIGQGDVLAFRRTDWLRIDGGTVKLLKRVALLTDASLATPNLAIFL | 1 |
14,059 | 30,479 | UN | 30,479 | Q29497 | CC[C@H](C)[C@H]([NH3+])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>>CC[C@H](C)[C@H](NO)C(=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+].[H+] | null | CC[C@H](C)[C@H](N)C(=O)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>>CC[C@H](C)[C@H](NO)C(=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 | MWVLLAVFLLTLAYLFWPKTKHSGAKYPRSLPSLPLVGSLPFLPRRGQQHENFFKLQEKYGPIYSFRLGSKTTVMIGHHQLAREVLLKKGKEFSGRPKVATLDILSDNQKGIAFADHGAHWQLHRKLVLNAFALFKDGNLKLEKIINQEANVLCDFLATQHGQSIDLSEPLSLAVTNIISFICFNFSFKNEDPALKAIQNVNDGILEVLGKEVLLDIFPALKIFPSKAMEKMKGCVETRNELLSEILEKCQENFTSDSITNLLHILMQAKVNADNNNTGPEQDSKLLSNRHMLATIADIFGAGVETTTSVIKWIVAYLLH... | 0 |
14,060 | 77,659 | UN | 77,659 | P0A2H2 | [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]2C[C@H](O)C(=O)CC/C=C/C)C(=O)OC3=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>>[H][C@@]12/C3=C(\C[C@@]4(CC(=O)[O-])C(=O)OC15O[C@]([H])(C(=O)CC/C=C/C)C[C@@H]2[C@@H](CCCCC/C=C/C)C=C54)C(=O)OC3=O.CO.NC1=NC=NC2=... | null | C/C=C/CCCCC[C@H]1C=C2C3(O)OC(=O)[C@]2(CC(=O)O)CC2=C(C(=O)OC2=O)[C@H]3[C@@H]1C[C@H](O)C(=O)CC/C=C/C.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=C/CCCCC[C@H]1C=C2C34OC(=O)[C@]2(CC(=O)O)CC2=C(C(=O)OC2=O)[C@H]3[C@@H]1C[C@@H](C(=O)CC/C=C/C)O4.CO.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O... | MLTVVGMGPAGRHLMTPAALEAIDHADALAGGKRHLAQFPAFGGERFTLGADIGALLSWIAARRDKGIVVLASGDPLFYGIGTRLVAHFGIEQVRIIPGISAVQYLCAQAGIDMNDMWLTSSHGRCVSFEQLANHRKVAMVTDARCGPREIARELVARGKGHRLMVIGENLAMENERIHWLPVSAVNADYEMNAVVILDER | 0 |
14,061 | 79,227 | UN | 79,227 | Q6X2E3 | [H][C@@]12C3=CNC4=C3C(=CC=C4)C(C)(C)[C@@]1([H])C[C@@H](Cl)[C@](C)(C=C)[C@@H]2[N+]#[C-].CC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-]>>[H][C@@]12C3=C(C(C)(C)C=C)NC4=C3C(=CC=C4)C(C)(C)[C@@]1([H])C[C@@H](Cl)[C@](C)(C=C)[C@@H]2[N+]#[C-].O=P([O-])([O-])OP(=O)([O-])O | 2.5.1.159 | CC(C)=CCOP(=O)(O)OP(=O)(O)O.[C-]#[N+][C@@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2C[C@@H](Cl)[C@]1(C)C=C>>O=P(O)(O)OP(=O)(O)O.[C-]#[N+][C@@H]1[C@@H]2c3c(C(C)(C)C=C)[nH]c4cccc(c34)C(C)(C)[C@H]2C[C@@H](Cl)[C@]1(C)C=C | MVLAKTLHQEVYQTLSETFDFANNDQRLWWHSTAPMFQKILQTANYSIYAQYQHLSIYKSHIIPFLGVYPTRSGERWLSILTRYGTPFELSLNCSDSIVRYTYEPINAATGSHLDPFNTFAIWEALKKLIDSQPGIDLQWFSYFKQELTLDANESTYLHSQNLVKEQIKTQNKLALDLKGDKFVLKTYIYPELKSVATGKSVQELVFGSVRKLAQKHKSIRPAFEMLEDYVQSRNKVPTTDDSHNTPLSSRLLSCDLVSPTKSRVKIYLLERMVSLPAMEDLWTLGGRREDQSTIEGLEMIRELWGLLNMSPGLRAYPEP... | 0 |
14,062 | 66,952 | UN | 66,952 | B4TB25 | 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]1O.CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O2)C(=O)NC1=O>>CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C... | 2.4.1.377 | 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]1O.Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O>>CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C... | MTVLIHVLGSDIPHHNHTVLRFFNDTLAATSEHAREFMVAGEDNGFTESCPALSLRFYGSKKALAQAVIAKAKANRRQRFFFHGQFNTSLWLALLSGGIKPAQFYWHIWGADLYEVSHGLKFRLFYPLRRIAQGRVGCVFATRGDLSYFARQHPDVRGELLYFPTRMDPSLNAMAKERQRAGKLTILVGNSGDRSNQHIAALRAVYQQFGDTVNVVVPMGYPANNQAYIDEVRQAGLALFSDENLQILSEKMEFDAYLALLRQCDLGYFIFARQQGIGTLCLLIQADIPCVLNRDNPFWQDMAEQHLPVLFTTDDLNEQV... | 0 |
14,063 | 76,767 | UN | 76,767 | I1RF60 | 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 | MGSISSPSLIIDLANAVSSAAKNLDTQLQSQGFPQPSFEADGPTYVVPKDAPKAAHEARVATAEAALKLFNLVSGPSELLPNMTASYHTIFALQWLHHFDVFSHIPLDGSLSYEKLATKANVPESLLKSVARMAMTSNILAEPTTGQVAHSANSAMFVKFPNMRDWASYMFTASIPTAAAMVQATEKWPGSVKKTETAYNIAFNHDLPFFDHLSQSPVMTKQFSGYMRSVTDGQGMDLSHLVNGFDWASLPDKSLIVDIGGSAGHASYALAAAYPHLRFEVQDLDTVVNGEKAAKEHEEAVSKHVIGTDNRVTFKAHNFF... | 0 |
14,064 | 80,643 | UN | 80,643 | Q5LL69 | *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.[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].[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.[SH]12[Fe]3[SH]4[Fe... | 1.97.1.13 | *CS(=O)(=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.[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>>O=S(O)O.[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.[SH]12[Fe]3[SH]... | MHLARYPRRFIAHLPTPLERLDRLTAELGGPEIWIKRDDCTGLSTGGNKTRKLEFLMAEAELQGADMVMTQGATQSNHARQTAAFAAKLGMDCHILLEDRTGSNNANYNNNGNVLLDHLHGATTEKRPGSGLDMNAEMEKVAEKFRADGRKVYTIPGGGSNPTGALGYVNCAFEMLNQFNERGLKVDHIVHATGSAGTQAGLITGLQAMNAQIPLLGIGVRAPKPKQEENVYNLACATAEKLGCPGVVAREDVVANTDYVGEGYGIPTESGLEAIRMFAELEAILLDPVYSAKGAAGFIDLIRKGHFKKGERVVFLHTGG... | 0 |
14,065 | 80,251 | UN | 80,251 | O22682 | 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 | MAFASPSLRLLPQSPLGRITSKLHRFSTAKLSLFSFHHDSSSSLAVRTPVSSFVVGAISGKSSTGTKSKSKTKRKPPPPPPVTTVAEEQHIAESETVNIAEDVTQLIGSTPMVYLNRVTDGCLADIAAKLESMEPCRSVKDRIGLSMINEAENSGAITPRKTVLVEPTTGNTGLGIAFVAAAKGYKLIVTMPASINIERRMLLRALGAEIVLTNPEKGLKGAVDKAKEIVLKTKNAYMFQQFDNTANTKIHFETTGPEIWEDTMGNVDIFVAGIGTGGTVTGTGGFLKMMNKDIKVVGVEPSERSVISGDNPGYLPGILD... | 0 |
14,066 | 76,427 | UN | 76,427 | P00185 | CCCC[C@H](O)C1=C(CO)C2=C(C=C1)C[C@H](C(C)(C)O)O2.*>>CCCCC(=O)C1=C(CO)C2=C(C=C1)C[C@H](C(C)(C)O)O2.[H]*[H] | null | CCCC[C@H](O)c1ccc2c(c1CO)O[C@@H](C(C)(C)O)C2>>CCCCC(=O)c1ccc2c(c1CO)O[C@@H](C(C)(C)O)C2 | MPSVYGFPAFTSATELLLAVTTFCLGFWVVRVTRTWVPKGLKSPPGPWGLPFIGHVLTLGKNPHLSLTKLSQQYGDVLQIRIGSTPVVVLSGLNTIKQALVKQGDDFKGRPDLYSFTLIANGQSMTFNPDSGPLWAARRRLAQNALKSFSIASDPTLASSCYLEEHVSKEAEYLISKFQKLMAEVGHFDPFKYLVVSVANVICAICFGRRYDHDDQELLSIVNLSNEFGEVTGSGYPADFIPILRYLPNSSLDAFKDLNKKFYSFMKKLIKEHYRTFEKGHIRDITDSLIEHCQDRRLDENANVQLSDDKVITIVFDLFG... | 0 |
14,067 | 81,079 | UN | 81,079 | P22616 | [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... | MNFTRIDLNTWNRREHFALYRQQIKCGFSLTTKLDITAFRTALAETDYKFYPVMIYLISRVVNQFPEFRMAMKDNALIYWDQTDPVFTVFHKETETFSALFCRYCPDISEFMAGYNAVMAEYQHNTALFPQGALPENHLNISSLPWVSFDGFNLNITGNDDYFAPVFTMAKFQQEDNRVLLPVSVQVHHAVCDGFHAARFINTLQMMCDNILK | 0 |
14,068 | 79,219 | UN | 79,219 | Q7XZQ8 | CSC1=NC(CCC(=O)[O-])=C(O)N1.[H]O[H]>>O=C([O-])CCC1NC(=O)NC1=O.CS | null | CSc1nc(CCC(=O)O)c(O)[nH]1.O>>CS.O=C(O)CCC1NC(=O)NC1=O | MAPTTITALAKEKTLNLDFVRDEDERPKVAYNQFSNEIPIISLAGLDDDSDGRRPEICRKIVKACEDWGIFQVVDHGIDSGLISEMTRLSREFFALPAEEKLEYDTTGGKRGGFTISTVLQGDDAMDWREFVTYFSYPINARDYSRWPKKPEGWRSTTEVYSEKLMVLGAKLLEVLSEAMGLEKGDLTKACVDMEQKVLINYYPTCPQPDLTLGVRRHTDPGTITILLQDMVGGLQATRDGGKTWITVQPVEGAFVVNLGDHGHYLSNGRFRNADHQAVVNSTSSRLSIATFQNPAQNAIVYPLKIREGEKAILDEAITY... | 0 |
14,069 | 13,961 | UN | 13,961 | Q3AWT4 | 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)... | MTTTLSRPTDGEGSVQVQQDPSMKIEEGALVIAVYGKGGIGKSTTSSNLSAAFSKLGKRVLQIGCDPKHDSTFTLTHSMVPTVIDILEEVDFHSEELRPDDFVFTGYNGVKCVESGGPPAGTGCGGYVTGQTVKLLKEHHLLEDTDVVIFDVLGDVVCGGFAAPLQHANYCLIVTANDFDSIFAMNRIVQAIQAKAKNYKVRLGGVIANRSADTDQIDKFNERTGLRTMAHFKDVDAIRRSRLKKCTIFEMDDDDDAVKAVKNEYLRLAQNMLDNVEPLEAVSLKDREIFDLLGFD | 0 |
14,070 | 46,572 | UN | 46,572 | Q6E7K8 | *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 | MSMPMDVSKKSFKPAKTQKSKTISNDYIKGLQTKHFLLYNVIPTIGTITAIALLWWYPISSVEIGLLIGMWALSMIGMSVGLHRYFAHRAFKTSQTMSVILAILGCMGAQGPVVSWVAVHRRHHEYSDLPGDPHSPNPELLGEGIFGTLRGLWHAHVGWLTNHEYPNPMYYAPELMRDKTISKINRNYVVWIVLGLLIPTILGGIIHGSWIGAVEGLLWGGFVRMFVVDNSILSINSFSHAFGTHPFDSKDQSRNNIWVAIPTFGESWQNNHHTFENSAAIGLKWWQIDLGYCLIWGLEKLGLVWDVKLPTAKMIEAKKL... | 1 |
14,071 | 80,211 | UN | 80,211 | O18963 | NC(=[NH2+])NCCC[C@@H]1NC(=O)/C(=C/C2=CC=C(O)C=C2)NC1=O.[H]*[H].O=O>>NC(=[NH2+])NCCC[C@@H]1NC(=O)/C(=C/C2=CC=C(O)C(O)=C2)NC1=O.*.[H]O[H] | null | N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2ccc(O)cc2)NC1=O.O=O>>N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2ccc(O)c(O)c2)NC1=O.O | MAALGITVALLVWMATLLFISIWKHIYSSWKLPPGPFPLPIIGNLLQLDIKNIPKSFTRLAERYGPVFTLYLGSQRAVVVHGYKPVKEVLLDYKNEFSGRGENPGFQMHKNNGIIFNNGSTWRDTRRFSLTTLRDLGMGKQGNEQRIQREAHFLLEVLRKTQGQPFDPTFVVGFAPYNVISDILFHKRFDYKDQTSLRLMSLFNENFYLLSSPWIQLYNNFPDYLQYLPGSHRKLLKNVSEVKSYALERVKDHQKSLEPSCPRGFLDTMLIEMAKERHSVDPMYTLENIAVTVADLLFAGTETTSTTLRYGLLILMKYPE... | 0 |
14,072 | 59,216 | UN | 59,216 | O80476 | 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 | MSEEKRKQHFVLVHGACHGAWCWYKVKPLLEALGHRVTALDLAASGIDTTRSITDISTCEQYSEPLMQLMTSLPNDEKVVLVGHSFGGLSLALAMDKFPDKISVSVFVTAFMPDTKHSPSFVEEKFASSMTPEGWMGSELETYGSDNSGLSVFFSTDFMKHRLYQLSPVEDLELGLLLKRPSSLFINELSKMENFSEKGYGSVPRAYIVCKEDNIISEDHQRWMIHNYPANLVIEMEETDHMPMFCKPQLLSDHLLAIADNFC | 0 |
14,073 | 30,483 | UN | 30,483 | Q14T82 | CC[C@H](C)[C@H](NO)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>>CC[C@H](C)[C@@H](C(=O)[O-])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 | CC[C@H](C)[C@H](NO)C(=O)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>>CC[C@H](C)[C@@H](C(=O)O)N(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 | MDYVNILLGLFFTWFLVNGLMSLRRRKISKKLPPGPFPLPIIGNLHLLGNHPHKSLAQLAKIHGPIMNLKLGQLITVVISSSVVAREVLQKQDLTFSNRFVPDVVHVRNHSDFSFVWLPVNSRWRTLRKIMNSSIFSGNKLDGNQHLRSKKVQELIDYCQKCAKNGEAVDIGRATFGTTLNLLSNTIFSKDLTNPFSDSAKEFKELVWNIMVEAWKTQFGGLLSFPLRKFDPQGIKRRMTNYFTKFLGLISGLIDERLKERNLRDNANIDVLDALLNISKRTQKRLTGIKSSSCLVSLFPTPFLPFIIICPFLYLLIFHR... | 0 |
14,074 | 80,207 | UN | 80,207 | Q0S811 | NC(=[NH2+])NCCC[C@@H]1NC(=O)C(CC2=CC=C(O)C=C2)NC1=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>>NC(=[NH2+])NCCC[C@@H]1NC(=O)/C(=C/C2=CC=C(O)C=C2)NC1=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 | 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(N)NCCC[C@@H]1NC(=O)C(Cc2ccc(O)cc2)NC1=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.N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2ccc(O)cc2)NC1=O.O.O | MQRLDALLPTLRERAQETEDLRRIPDDSMKALQETGFFRLLQPEQWGGYQADPVLFYSAVRKIASACGSTGWVSSIIGVHNWHLALFSQQAQEDVWGNDTDVRISSSYAPMGAGQVVDGGYTVNGAWAWSSGCDHASWAVLGGPVIKDGRPVDFVSFLIPREDYRIDDVWNVVGLRGTGSNTVVVEDVFVPTHRVLSFKAMSNLTAPGLERNTAPVYKMPWGTIHPTTISAPIVGMAYGAYDAHVEHQGKRVRAAFAGEKAKDDPFAKVRIAEASSDIDAAWRQLSGNVADEYALLVAGEEVPFELRLRARRDQVRATGR... | 0 |
14,075 | 76,679 | UN | 76,679 | Q9XDN1 | [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... | MNTSELETLIRTILSEQLTTPAQTPVQPQGKGIFQSVSEAIDAAHQAFLRYQQCPLKTRSAIISAMRQELTPLLAPLAEESANETGMGNKEDKFLKNKAALDNTPGVEDLTTTALTGDGGMVLFEYSPFGVIGSVAPSTNPTETIINNSISMLAAGNSIYFSPHPGAKKVSLKLISLIEEIAFRCCGIRNLVVTVAEPTFEATQQMMAHPRIAVLAITGGPGIVAMGMKSGKKVIGAGAGNPPCIVDETADLVKAAEDIINGASFDYNLPCIAEKSLIVVESVAERLVQQMQTFGALLLSPADTDKLRAVCLPEGQANKK... | 0 |
14,076 | 78,523 | UN | 78,523 | Q8BZL1 | [H][C@@]1([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@H](O)[C@H]1NC(C)=O.[H]O[H]>>[H][C@@]1([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)[O-])C[C@H](O)[C@H]1NC(C)=O | null | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O.O>>CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O | MGPTRVPRRTVLFQRERTGLTYRVPALLCVPPRPTLLAFAEQRLSPDDSHAHRLVLRRGTLTRGSVRWGTLSVLETAVLEEHRSMNPCPVLDEHSGTIFLFFIAVLGHTPEAVQIATGKNAARLCCVTSCDAGLTWGSVRDLTEEAIGAALQDWATFAVGPGHGVQLRSGRLLVPAYTYHVDRRECFGKICWTSPHSLAFYSDDHGISWHCGGLVPNLRSGECQLAAVDGDFLYCNARSPLGNRVQALSADEGTSFLPGELVPTLAETARGCQGSIVGFLAPPSIEPQDDRWTGSPRNTPHSPCFNLRVQESSGEGARGL... | 0 |
14,077 | 64,856 | UN | 64,856 | B0G172 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]>>[H][C@@]12CCC(C)=C3CC[C@H](C)[C@]31C[C@@]1(C)CCC(C)(C)[C@]12[H].O=P([O-])([O-])OP(=O)([O-])O | 4.2.3.222 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O>>CC1=C2CC[C@H](C)[C@]23C[C@@]2(C)CCC(C)(C)[C@H]2[C@@H]3CC1.O=P(O)(O)OP(=O)(O)O | MTDNINKESTTTTTTIDHTTNLLIDKHVEYIVKLGSKKDSFEYWVTEHIRMNGMYWGLSSLYLLKSLDKLDKNEVIQWLLSCQKSNGGFGGNTSHDDHLLSTLSAVQILIQYDALDKIDINSVVDYVVKLQREDGSFVGDQWGEVDTRFSYAAIMCLSLLKSLDKINCEKAVEYILSCQNFDGGFGSIPGAESHAGQIFTCVGALSILNEINKIDIDKLGWWLSERQLPNGGLNGRPEKSSDVCYSWWVLSALSAIDRLHWIDNDKLKSYILKCQDNETGGIADKPGDIPDVFHTFFGICGLSLMGYFKDQIESIDPVYA... | 0 |
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