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 |
|---|---|---|---|---|---|---|---|---|---|
102 | 79,535 | UN | 79,535 | B2JZF3 | NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O)C=C1.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>>NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H](O... | null | 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.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1>>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... | MQQHFHFDAIVIGSGPGGEGAAMGLVKQGARVAVIERYNNVGGGCTHWGTIPSKALRHAVSRIIEFNQNPLYSDNARTIKSSFADILNHADRVINQQTRMRQGFYDRNHCHMFSGDASFIDANTVNVRYADGTSDTLQADNIVIATGSRPYRPVNVDFNHERIYDSDTILQLSHEPQHVIIYGAGVIGCEYASIFRGLSVKVDLINTRDRLLAFLDQEMSDALSYHFWNNGVVIRHNEEFEQIEGTTDGVIVHLKSGKKVKADCLLYANGRTGNTSGLGLENIGLEADSRGLLKVNSMYQTALSHVYAVGDVIGYPSLAS... | 0 |
103 | 78,655 | UN | 78,655 | A0A385AJM2 | CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]>>[H][C@@]12CC[C@@H](C)[C@@]13C=CC[C@@]3(C)CC2(C)C.O=P([O-])([O-])OP(=O)([O-])O | null | CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O>>C[C@@H]1CC[C@H]2C(C)(C)C[C@]3(C)CC=C[C@]123.O=P(O)(O)OP(=O)(O)O | MSLSLNDIKFPMHWNLDPNEFSYVEYVYREGLELGVWRPDNKRDQMAHTNVVSLSRYFWPNVDFDRLVMGGELMLWFFTFDDGLDAGIYDDQKSLELVRRMDIVFMDGILPEDPTGPEKVALRLRNKCLAMCGRRKDTFNRFITSCVQWVDSIIPFNKVKVGGQSPHIELYSFLRKINIGAYPCVTLTEVMLNHHLESYIWADPRWIKMNEDIAIVVTLINDLVSYEKEVNDNAGDLNPLFFFQRQNNVDLCDSYKQMVTLIDYYVDHYVQLEQGFLRTLAKYHNPLQEQEVNFMLDHLHYLITGSRMWSMQTPRYCSPT... | 0 |
104 | 49,236 | UN | 49,236 | Q5HM40 | *N[C@@H](CC1=CN=CN1P(=O)([O-])[O-])C(*)=O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O>>O=P([O-])([O-])OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.*N[C@@H](CC1=CNC=N1)C(*)=O | 2.7.1.211 | *N[C@@H](Cc1cncn1P(=O)(O)O)C(*)=O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O>>*N[C@@H](Cc1c[nH]cn1)C(*)=O.O=P(O)(O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | MNKLIAWIEKGKPFFEKISRNIYLRAIRDGFIAAIPIILFSSIFILITYVPNVFGFTWSKTMEGILMKPYNYTMGIVGLLVAGTTAKSLTDSYNRKLDKTNQINFISTMMAAICGFLFLAADPVKDGGFSSAFMGTKGLLTAFISAFITVIVYNFFVKRNITIKMPKEVPPNISQVFKDIFPLSAVILILYALDLLSRAIVHTNVANAVLKVFEPLFTAADGWIGVTLIFGAFAFFWFVGIHGPSIVEPAIAAITYANLETNLHLIQAGEHADKVITPGTQMFVATMGGTGATLVVPFMFMWLTKSKRNKAIGRASVVPT... | 0 |
105 | 76,519 | UN | 76,519 | B5R9V4 | *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 | MTTLRLLISDSYDPWFNLAVEECIFRQMPATQRVLFLWRNADTVVIGRAQNPWKECNTRRMEEDNVRLARRSSGGGAVFHDLGNTCFTFMAGKPEYDKTISTHIVLAALNSLGVMADASGRNDLVVKTPDGDRKVSGSAYRETKDRGFHHGTLLLNADLSRLANYLNPDKKKLAAKGITSVRSRVANLTELLPGITHEQVCQAVTEAFFAHYGERVDAEVISPDKTPDLPNFAETFARQSSWEWNFGQAPAFSHLLDERFTWGGVELHFDVEKGVITRAQVFTDSLNPAPLEALGERLQGCQYRVDVLEQACESLIAEFP... | 0 |
106 | 65,824 | UN | 65,824 | P32063 | *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.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)CCCCCCCC=C)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 | MAMKLNALMTLQCPKRNMFTRIAPPQAGRVRSKVSMASTLHASPLVFDKLKAGRPEVDELFNSLEGWARDNILVHLKSVENSWQPQDYLPDPTSDAFEDQVKEMRERAKDIPDEYFVVLVGDMITEEALPTYMSMLNRCDGIKDDTGAQPTSWATWTRAWTAEENRHGDLLNKYLYLSGRVDMRMIEKTIQYLIGSGMDTKTENCPYMGFIYTSFQERATFISHANTAKLAQHYGDKNLAQVCGNIASDEKRHATAYTKIVEKLAEIDPDTTVIAFSDMMRKKIQMPAHAMYDGSDDMLFKHFTAVAQQIGVYSAWDYCD... | 0 |
107 | 75,903 | UN | 75,903 | D2TV87 | [H][C@]1([C@H](O)CO)O[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.*N[C@@H](CO)C(*)=O>>*N[C@@H](CO[C@H]1O[C@]([H])([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C(*)=O.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H+] | null | *N[C@@H](CO)C(*)=O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O>>*N[C@@H](CO[C@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C(*)=O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | MQKSLATFFISPPEIPTQHGPDNILYDFNDGARVLLPEGKWHVRLLDADSGNILFCCDINNGWVTSSKKYFVRFRIQVFRQGEDSPLLDETLNLTDRDVLISFPTGTLGDLLGWFPYAERFQSLHQCRLECTMAQDIIDLLAPQYPQICFSTPEKPRTTEPYATYRVGLYFGGDTNNQPVDFRQVGFHRSAGYILGVDPREAPVRLNLSAPCTIREPYVCIATQSTCQAKYWNNGTGWSEVVAHLKSLGYRVLCIDREAHYGQGFVWNHIPWGAEDFTGSFPLQERVNLLRHASFFIGLASGLSWLAWATGIPVVLISGF... | 1 |
108 | 62,564 | UN | 62,564 | B3TPQ7 | [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 | MALKLLFQCSPCSPSSLAPLQPVLVLVRPPSGAKARRNLRCCASTQVTELMTARRSANYHPNIWDYDSVQSLTSDYKAYTYLERVEKLKEDVRRTLQEAVGLLDQLELVDCIHRLGVGYHFDKEIKEILKTISTEPNNMGLIDGDLYAMALYFRLLRQHGYEVPQGVFNRFMDDSSSFKASLCNDVKGMLSLYEASYLALEGETTLDEAKAFTYRHLRGLKGNIDSNLKGLVEHALELPLHWRVLRLEARWYIDTYERMEDMNPLLLELAKLDFNIVQNVYQGQVRKMSGWWKDLGLGQKLGFARDRLMEGFLWTIGVKF... | 0 |
109 | 75,907 | UN | 75,907 | Q7MZA0 | [H][C@]1([C@@H](O)CO)O[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.*N[C@@H](CO)C(*)=O>>*N[C@@H](CO[C@H]1O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C(*)=O.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H+] | null | *N[C@@H](CO)C(*)=O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O>>*N[C@@H](CO[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C(*)=O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | MGIDSAHLIAQTILQGFDAQYGRFLEVTSGAQQRFEQADWHAVQQAMKKRINLYDHHVGLVVEQLKCIHSAFGYDEEYIAKVKVVYTGLLPDYPRFEIAESFFNSVYCRLFEHRNLTPDKLFIFTSQPARRFRDIPRPLSRDFFPNDNLALMLRTILNDLPLRLPWENLERDIYYITDYLQQTFPVGELLQATFQIANELFYRNKAAWLVGKIRIGGQVYPFLLPIHHNESGGIFIDTCLTDYADASIVFGFARSYFMVYAPLPAALVEWLREILPAKSTSELYMAIGCQKHGKTEYYREYLAFITFSKEQLIIAPGVKG... | 0 |
110 | 78,775 | UN | 78,775 | Q6ZQM8 | 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>>O=C1C(O)=CO[C@H](CO)[C@H]1O.O=C1C=C(C2=CC=C(O)C=C2)OC2=C1C(O)=CC([O-])=C2 | null | O=C1[C@@H](O)[C@H](c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)O[C@H](CO)[C@H]1O>>O=C1C(O)=CO[C@H](CO)[C@H]1O.O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | MAPADFPASLPLCVCLLLASGLAQAGRLLVVPMDGSHWFTMQTVVEKLLHKGHEVVVVVPEVSWQLTKPLNFVVKTYAVSHTQEDLNREFKIFIDAQWKSQQEGGILPLLDSPAKGFFELLFSHCRSLFNDKKLVEYLKQTSFDAVFLDPFDVCGLTVAKYFSLPSVVFSRGIFCHYLEDAAQCPSPPSYIPRMLLKFTDTMTFKERTRNLLAYMGERAFCHKFFKSAADIASEVLQTPVTMTDLFSPVSIWLLRTDFVLEFPRPVMPNVIYIGGINCHQGKPLSKEFEAYVNASGEHGIVVFSLGSMVSEIPEKKAMEI... | 0 |
111 | 78,975 | UN | 78,975 | Q43272 | 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 | MALAGTGVFAEILDGEVYRYYADGEWRTSASGKSVAIVNPTTRKTQYRVQACTQEEVNKAMDAAKVAQKAWARTPLWKRADVLHKAAAILKEHKAPIAECLVKEIAKPAKDAVSEVVRSGDLVSYTAEEGVRILGEGKLVVSDSFPGNERNKYCLSSKIPLGVVLAIPPFNYPANLAGSKIGPALIAGNALVLKPPTQGAVAALHMVHCFHLAGFPKGLISCVTGKGSEIGDFLTMHPGVNCISFTGGDTGIAISKKAGMVPLQMELGGKDACIVLEDADLDLVSANIVKGGFSYSGQRCTAVKVVLIMESIADAVVQKV... | 0 |
112 | 64,856 | UN | 64,856 | G1DGI7 | 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 | MIEEMRKLLATLDDGEISPSAYDTAWVARIPSQSNATCPEFPETLEWIAHNQLPDGSWGDRNHFQIYDRVLSTVSCLVALKTWNLGHDNINKGERFLKQNIYKLTKDKGDLLCGFELIFMTMLEEAKQKGLDIPIDIPALKILQGYRQKKLQKIPLEMVHSIPTTILYSLEGLQDHINWEKILQFIGTDGSFLSSPSATACVYMHTKDPRCLEYLKGVVKKVKNSVPCQYAIDLFERLWIVDTLERLGIDRYFQPEIKNILDYVYKYWSDKKGIGWGRESYLKDIDDTSMGFRLLRLHGYKVTPDVFLNFMSSEDKFFCF... | 0 |
113 | 76,107 | UN | 76,107 | Q3I409 | 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 | MPTPAHLSKDPHYFDFRAARRVPETHAWPGLHDHPVVDGSGAGGEPDAVPVVDMRDPFAAEAVGLAAQDWGAFLLVGHGVPLDLLVRVEAAIAGMFALPASEKMRAVRRPGDSCGYGSPPISSFFSKCMWSEGYTFSPANLRSDLRKLWPKAGHDYRHFCAVMEEFHREMRALADKLLELFLVALGLTGEQVAAVESEQKIAETMTATMHLNWYPKCPDPKRALGLIAHTDSGFFTFVLQSLVPGLQLFRHGPDRWVTVPAVPGAMVVNVGDLFQILTNGRFHSVYHRAVVNRESDRISLGYFLGPPAHVKVAPLREALA... | 0 |
114 | 79,267 | UN | 79,267 | Q17CS8 | O=S(=O)([O-])OC1=CC=C2C=CC=CC2=C1.OC1=CC=CC=C1>>O=S(=O)([O-])OC1=CC=CC=C1.OC1=CC2=CC=CC=C2C=C1 | null | O=S(=O)(O)Oc1ccc2ccccc2c1.Oc1ccccc1>>O=S(=O)(O)Oc1ccccc1.Oc1ccc2ccccc2c1 | MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEA... | 0 |
115 | 46,772 | UN | 46,772 | P28645 | *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 | MALNLNPVSTPFQCRRLPSFSPRQTPSRRSPKFFMASTLSSSSPKEAESLKKPFSPPREVHVQVTHSMPQEKIEIFKSLEGWAEENLLVHLKPVEKCWQPQDYLPDPASEDFRDQVKEIQERAKEIPDDLYVVLVGDMITEEALPTYQTMLNTLDGAKDETGASPTSWAVWTRAWTAEENRHGDLLNKYLYLSGRVDMRSIEKTIQYLIGSGMDPRTENNPYLGFVYTSFQERATFVSHGNSARLAKEHGDLKMAQICGIIASDEKRHETAYTKIVEKLFEIDPDATVLAFADMMKKKISMPAHLMYDGRDDNLFDHFSA... | 0 |
116 | 79,232 | LR | 79,231 | V5TDY7 | [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 | MTIVNRIRTDVVNVAKSFGAEYSEAVIDQIFQGFGEKFTNTGFAIRVQNKRNQKVDCNIRYGEAKENCLAWDIARESGLLSDQGHPVDTLIQEMFQAIPAIAYGADFDINYGLVKIWHLPKIVPVEEAFKIPSLPKSVNAHIDFFKKYHLDALCALTVDYRNKSTNLYFDAHHPEQRTTQFYKNILQSQQFEVPSDEVLEILVNCPEIAVTFNWSSPGIERMCFYTAFVNRETVPQHINPVLKKFAQEAPALLDNPGFLVGWSFGPDAKKGTYIKIDVDYHGLVVPSFFHMHNLPLPIPEANSVFDLPSSDTEDKLNSIV... | 1 |
117 | 50,340 | UN | 50,340 | P15539 | [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](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@@H](O)CC[C@@]21[H].S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.[H]O[H] | 1.14.15.19 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O.O=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1>>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@@]43C)[C@@H]1CC[C@@H]2O.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1 | MALRVTADVWLARPWQCLHRTRALGTTATLAPKTLQPFEAIPQYSRNKWLKMIQILREQGQENLHLEMHQVFRELGPIFRHSVGKTQIVSVMLPEDAEKLHQVESMLPRRMHLEPWVAHRELRGLRRGVFLLNGPEWRLNRLRLNRNVLSPKAVQKFVPMVDMVARDFLETLKEKVLQNARGSLTMDVQQSLFNYTIEASNFALFGERLGLLGHDLSPGSLKFIHALHSMFKSTSQLLFLPKSLTRWTSTRVWKEHFDAWDVISEYANRCIWKVHQELRLGSSQTYSGIVAELISQGSLPLDAIKANSMELTAGSVDTTA... | 0 |
118 | 78,483 | UN | 78,483 | Q8NMB8 | [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 | MSSTRIPVIALLAAAGRGTRLGGPIPKAFVTLRERTLLERSLQAMLTSESVDEIIILVSPDMETYARDLLRKRGLLNDPEGVRVRLVHGGGERADSVWAGLQAISLDDATPDAIVLIHDSARALTPPGMIARVVRKVHEGATAVIPVLPVSDTIKRVSPDGGVVVDTPNRAELRAVQTPQGFLLSELVAANEKFFADPNPGFIPTDDASLMEWYGADVVCVQGDPMAFKVTTPIDMMLAQRITDEAEPTIFEVPGD | 0 |
119 | 65,824 | UN | 65,824 | P46253 | *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.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)CCCCCCCC=C)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 | MALNINGVSLKSHKMLPFPCSSARSERVFMASTIHRPSVEVGSVKKAFTPPREVHVQVTHSMPPEKIEVFDSLRDWAAQNLLVHLKPVEKCWQPTDFLPDPASEGFDEQVKELRERCKEIPDDYFVVLIGDMITEEALPTYQTMINTLDGVRDETGATVTPWAIWTRAWTAEENRHGDLLNKYLYLSGRVDMKQIEKTIQYLIGSGMDPRTENNPYLGFVYTSLRKGVTFVSHGNTARLAKEHGDMKLAQICGSIAADEKRHETAYTKIVEKLLEVDPDGAVLAIGDMMRKNISMPAHLMYDGRDDNLFEHFSAVAQRLG... | 0 |
120 | 79,175 | UN | 79,175 | P0C7I7 | 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 | MNQVARGAGAKRYADAKAALAGVVADGQTLAVGGFGLCGIPEALIAALRDSAVSGLTVISNNAGVDGFGLGQLLATRQIRKMISSYVGENKEFERQYLAGELELEFNPQGTLAERLRAGGAGIPAFYTATGYGTIVAYGKETREFDGKHYVLETALQADVALIKAWRADTAGNLVFRKTARNFNPACAMAGRVCIAEVEEIVELGAIDPDQVHLPGIYIDRLVLNATPEKRIEQRTVRQGDK | 0 |
121 | 49,236 | UN | 49,236 | P05306 | *N[C@@H](CC1=CN=CN1P(=O)([O-])[O-])C(*)=O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O>>O=P([O-])([O-])OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.*N[C@@H](CC1=CNC=N1)C(*)=O | 2.7.1.211 | *N[C@@H](Cc1cncn1P(=O)(O)O)C(*)=O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O>>*N[C@@H](Cc1c[nH]cn1)C(*)=O.O=P(O)(O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | MDYKETAKRLIELLGGKENIISAAHCATRLRLVMKDESKIDQAQVEELDGVKGAFSSSGQYQIIFGTGLVNKVFDAFSKEADIEREEHVNHQDAAKEKLNPAARFAKTLSNIFVPIIPAIVASGLLMGLLGMINAFHWMSKDSALLQLLDMFSSAAFIFLPILIGVSASKEFGSNPYLGAVIGGIMIHPNLLNPWGLAEATPDYMHLFGFDIALLGYQGTVIPVLLAVYVMSKVEKWTRKVVPHAVDLLVTPFVTVIVTGFVAFIAIGPLGRALGSGITVALTYVYDHAGFVAGLIFGGTYSLIVLTGVHHSFHAIEAGL... | 1 |
122 | 76,503 | UN | 76,503 | O31857 | 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 | MKEHVLVILPHPDDESYGVAGLIALNRKKDIPVTYACATLGEMGRNMGDPFFANRETLPLLRKQELINACKEMDINDLRMLGLRDKTLEFEDDEYLADIMEEIIDDVKPSLIVTFYPGHGVHPDHDACGEAVIRALYRKKKEDRPRTICMAITRNREEVLGEADVVLDIKEVADIKMNALRAHRTQTEGMLRELEEKLKNNEPVMATWFEEEIYWTYQWND | 0 |
123 | 79,655 | UN | 79,655 | P58137 | 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 | MSAPEGLGDAHGDADRGDLSGDLRSVLVTSVLNLEPLDEDLYRGRHYWVPTSQRLFGGQIMGQALVAAAKSVSEDVHVHSLHCYFVRAGDPKVPVLYHVERIRTGASFSVRAVKAVQHGKAIFICQASFQQMQPSPLQHQFSMPSVPPPEDLLDHEALIDQYLRDPNLHKKYRVGLNRVAAQEVPIEIKVVNPPTLTQLQALEPKQMFWVRARGYIGEGDIKMHCCVAAYISDYAFLGTALLPHQSKYKVNFMASLDHSMWFHAPFRADHWMLYECESPWAGGSRGLVHGRLWRRDGVLAVTCAQEGVIRLKPQVSESKL | 0 |
124 | 59,224 | UN | 59,224 | Q9Y765 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]>>[H][C@]12[C@@]3(C)CCC[C@]1(C)CC(=C)[C@]1([H])CC[C@@H](C)[C@]([H])(CC3)[C@]21[H].O=P([O-])([O-])OP(=O)([O-])O | 4.2.3.201 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O>>C=C1C[C@@]2(C)CCC[C@@]3(C)CC[C@@H]4[C@H]([C@@H]32)[C@H]1CC[C@H]4C.O=P(O)(O)OP(=O)(O)O | MTDSKYDYSDITPVDINTEEPQICQILYDEDYKQIMGLLLALMKAEEYSERALHITELGINELASHYTIWIYRFNILKNLPNRNLYDELDWCEEIALDNEKNYQIWNYRQLIIGQIMELNNNDFDPYREFPILEAMLSSDPKNHHVWSYRKWLVDTFDLHNDAKELSFVDKVIDTDLKNNSAWSHRFFLLFSKKHLATDNTIDEELNYVKDKIVKCPQNPSTWNYLLGIHERFDRSITQLEEFSLQFVDLEKDQVTSSFALETLAKIYTQQKKYNESRTVYDLLKSKYDPIRSNFWDYQISKLTSV | 0 |
125 | 81,995 | UN | 81,995 | Q53UH4 | CCCC/C=C/C=C/CC1=C(C(=O)[O-])C(O)=CC(OC(=O)C2=C(C/C=C/C=C/CCCC)C=C(O)C=C2O)=C1.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>>CCCC/C=C/C=C/CC1=C(C(=O)[O-])C(O)=CC(OC(=O)C2=C(C/C=C/C=C/CCCC)C=C(O)C(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2O)=C1.O=C1C=CN... | null | CCCC/C=C/C=C/Cc1cc(OC(=O)c2c(O)cc(O)cc2C/C=C/C=C/CCCC)cc(O)c1C(=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>>CCCC/C=C/C=C/Cc1cc(OC(=O)c2c(C/C=C/C=C/CCCC)cc(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc(O)c1C(=O)O.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP... | MGSQATTYHMAMYPWFGVGHLTGFFRLANKLAGKGHRISFLIPKNTQSKLESFNLHPHLISFVPIVVPSIPGLPPGAETTSDVPFPSTHLLMEAMDKTQNDIEIILKDLKVDVVFYDFTHWLPSLARKIGIKSVFYSTISPLMHGYALSPERRVVGKQLTEADMMKAPASFPDPSIKLHAHEARGFTARTVMKFGGDITFFDRIFTAVSESDGLAYSTCREIEGQFCDYIETQFQKPVLLAGPALPVPSKSTMEQKWSDWLGKFKEGSVIYCAFGSECTLRKDKFQELLWGLELTGMPFFAALKPPFEAESIEAAIPEEL... | 0 |
126 | 76,583 | UN | 76,583 | Q46KV7 | CC1(C)CC[C@@H](C(=O)[O-])N=C1C(=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.[H+].[H+]>>CC1(C)CC[C@@H](C(=O)[O-])[NH2+]C1C(=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)[... | null | CC1(C)CC[C@@H](C(=O)O)N=C1C(=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>>CC1(C)CC[C@@H](C(=O)O)NC1C(=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 | MSSANQSIPVLVAGAMGRMGSEVVKAINSSKDFQLVGAIDNQKDKEGQDIGSLLGLGELDVFLSSDFEGSLCAASQNVPKDGSNNGAVLVDFTHPKFAYKHTRTSIAYGVHPVIGTTGITADQLDDLSKFADKASLGSAIIPNFSVGMVLLQQAAAAAARFYEFAELTEMHHNKKADAPSGTCIKTAELIEEQRSNFNRSFVEEEESIKGSRGGSRASGLRLHSVRLPGLVAHQQVMFGSNGETYELSHNTIDRSAYMPGVLLVIKKIRSFNKLVYGLEKIL | 0 |
127 | 56,480 | UN | 56,480 | Q4L1M7 | *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(*)=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=C(Br)C(Br)=C(Br... | null | *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.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)c1[nH]c(Br)c(Br)c1Br)C(*)=O.Cc1cc2... | MKMPAKTGKEYMERLKQAKSSVYIHGEKVEDVTVHPAFRNVVRSMAALYDRQYEKPEKMLYRSPTTGQPVGMTFIQPTTIDELIARREATQEWARMSAGMMGRSPDYLNAEVMAMGIANDLFAEDDPMFAENAKNYYEYAREHDISLTHTLIHPQMNRAKALHEQNDADVPLHLVERRKDGIIVSGIRLLATQGGITDEILVFPSTVKKATSGEDPYALAFAIPNNTPGVKFICREAFDYGRSAWDHPLASRFEEGDAIVSFENVFVPWERVFVCGNSSICNRTFRETNAVVHMSHQVVAKNIVKTEFLLGVTLCLIEAI... | 0 |
128 | 76,435 | UN | 76,435 | Q9SQ70 | CCCC[C@H](O)C1=C(CO)C2=C(C=C1)C[C@@H](C(C)(C)O)O2.*.*>>CCCC[C@@H]1OC(=O)C2=C1C=CC1=C2O[C@H](C(C)(C)O)C1.[H]*[H].[H]*[H] | null | CCCC[C@H](O)c1ccc2c(c1CO)O[C@H](C(C)(C)O)C2>>CCCC[C@@H]1OC(=O)c2c1ccc1c2O[C@H](C(C)(C)O)C1 | MESNGVPMITLSSGIRMPALGMGTAETMVKGTEREKLAFLKAIEVGYRHFDTAAAYQTEECLGEAIAEALQLGLIKSRDELFITSKLWCADAHADLVLPALQNSLRNLKLDYLDLYLIHHPVSLKPGKFVNEIPKDHILPMDYKSVWAAMEECQTLGFTRAIGVCNFSCKRLQELMETANSPPVVNQVEMSPTLHQKNLREYCKANNIMITAHSVLGAVGAAWGTNAVMHSKVLHQIAVARGKSVAQVSMRWVYQQGASLVVKSFNEARMKENLKIFDWELTAEDMEKISEIPQSRTSSAAFLLSPTGPFKTEEEFWDEK... | 0 |
129 | 22,480 | UN | 22,480 | P00352 | [O-][N+]1=CC=C(NO)C2=C1C=CC=C2.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.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.[H]O[H]>>O=[N+]([O-])C1=CC=[N... | 1.7.1.9 | 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.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-][n+]1ccc(NO)c2ccccc21>>NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3... | MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFV... | 0 |
130 | 82,167 | UN | 82,167 | O09345 | 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 | MRSHILGKIELDQTRLAPDLAYLAAVPTVEEEYDEFSNGFWKHVPLWNASGDSEDRLYRDLKDAAAQPTAHVEHVPYLKEIVTTVFDGTHLQMARSRNLKNAIVIPHRDFVELDREVDRYFRTFMVLEDSPLAFHSNEDTVIHMRPGEIWFLDAATVHSAVNFSEISRQSLCVDFAFDGPFDEKEIFADATLYAPGSTPDLPERRPFTAEHRRRILSLGQVIERENFRDILFLLSKVHYKYDVHPSETYDWLIEISKQAGDEKMVVKAEQIRDFAVEARALSERFSLTSW | 0 |
131 | 76,387 | UN | 76,387 | Q2LT97 | [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 | MDTGVKKVVLAYSGGLDTSVIVQWLIETYGCEVIAFAADVGQKEELEGLREKAIKTGASKIYIEDLREEFARDFVFPALRANAIYEGTYLLGTSLARPLIAKRQVEIARAEGADAVCHGATGKGNDQVRFELTYMALEPNIRIISAWKDPNWHFKSREDMFDYAEKHNIPLPLTREKPYSSDRNLLHISHEGAILEDPWAEPPEDIFTISLSPEAAPDKPTYVEIDFEQGNPVALDGARLSPAALMEKMNDIAGANGIGRVDMVENRFVGMKSRGVYETPGGTVLWAAHRALESLTMDREVMLMRDSLIPKYAQLAYNGF... | 0 |
132 | 74,155 | UN | 74,155 | Q50LF0 | [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[NH2+]CC(=O)[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.[H]C([H])=O.[NH3+]CC(=O)[O-].[H+].[H+] | 1.5.7.3 | CNCC(=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.NCC(=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 | MSKPQRLSAAQTAGARINRDEALTLTVDGQQLSAFRGDTVASAMLANGLRSCGNSMYLDRPRGIFSAGVEEPNALITVGARHQADINESMLPATTVSVTDGLNATLLSGLGVLDPSEDPAYYDHVHVHTDVLVVGAGPAGLAAAREASRSGARVMLLDERPEAGGTLREASGEQIDGIDAAQWIDAVTEELAAAEETTHLQRTTVFGSYDANYILAAQRRTVHLDGPSGQGVSRERIWHIRAKQVVLATAAHERPIVFENNDRPGIMLAGSVRSYLNRFGVRAGSKIAVATTNDSVYPLVSELAASGGVVAVIDARQNIS... | 0 |
133 | 14,769 | UN | 14,769 | Q9USS0 | [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 | MSFHPALIIVDVQNDFVHPVYISSGESALEVVPVINRLLENDYKWDTVIATKDVHPKDHLSFTTSHSSTPKPSGTVVNIEAYGHVYKQTLWNSHCVENTPGCEFPDSLNGDRIEFVIPKGSDRLVESYSGFYDAIGRDNGLKAILDKKGITDVFIAGVATDICVKETALHARHWYNTYIISEAVKGSSTESHNQAIKDFRDAKIEVISEKDPILQSVRKV | 0 |
134 | 65,784 | UN | 65,784 | A0A059WLZ7 | 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 | MFLQNAWYAVAWCDEVTDGIVTRKVLGRELALFRDGEGQPRAILNRCPHRFAPLSLGKRIGDAIQCPYHGLHFGPDGRCVHNPHGDGVVPDVATPTFPARERHKLIWAWMGDPALATDDIAGGEYGYLDDVELDLLPRGHLHLDCDYRLVIDNLMDPAHVAVLHDSALASEALIRAVPRVWREEDVIRVESWAPDSKPSFLFGAWLGNHDDPVDHWVASRWQAAGLLSVEGGVVAVGGDREDGLRVRGAHMITPETETSAHYFWAVVRNFREDDAEQSEQIRATTAAIFTGEDKWMLEAIERSMDGEEFWSLRPAILGTD... | 0 |
135 | 80,871 | UN | 80,871 | Q9MB42 | 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(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 | 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]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C/Cc1c(O)cc(C)oc1=O | MWRLKIAEGGKDPYIYSTNNFVGRQTWEYDPDGGTPEERAQVDAARLHFYNNRFQVKPCGDLLWRFQILRENNFKQTIASVKIGDGEEITYEKATTAVRRAAHHLSALQTSDGHWPAQIAGPLFFLPPLVFCMYITGHLDSVFPEEYRKEILRYIYYHQNEDGGWGLHIEGHSTMFCTALNYICMRILGEGPDGGQDNACARARKWIHDHGGVTHIPSWGKTWLSILGVFDWCGSNPMPPEFWILPSFLPMHPAKMWCYCRLVYMPMSYLYGKRFVGPITPLILQLREELFTEPYEKVNWKKARHQCAKEDLYYPHPLLQ... | 0 |
136 | 81,375 | UN | 81,375 | Q498J9 | *O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1COP(=O)([O-])O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1CO.[H]O[H]>>[1*][C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O.*O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1CO.[H+] | null | *O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1COP(=O)(O)O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1CO.O>>*O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1CO.[1*][C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O | MASLQANATSSLQYQTAPLESSHIPGSPHSVHVLLEGYSKDVGGDLFQADGSVTLIQGPLTVLVDTAGPWSRDSLLQSLQNQGVAPADVTHVICTHGHSDHVGNLNLFSHAEILVSYDLWRNGYYVAHDFRAGVPYVLPGGEGLEVVATPGHTGSDISLLVPGTSLGTVVVAGDLFEREGDGDSWQPLSEDPERQEDSRAAILKVADVIIPGHGPPFRVIKHGQLAQQETKNN | 0 |
137 | 77,079 | UN | 77,079 | B7N0M2 | 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 | MNRLPSSASALACSAHALNLIEKRTLDHEEMKALNREVIEYFKEHVNPGFLEYRKSVTAGGDYGAVEWQAGGLNTLVDTQGQEFIDCLGGFGIFNVGHRNPVVVSAVQNQLAKQPLHSQELLDPLRAMLAKTLAALTPGKLKYSFFCNSGTESVEAALKLAKAYQSPRGKFTFIATSGAFHGKSLGALSATAKSTFRKPFMPLLPGFRHVPFGNIEAMRTALNECKKTGDDVAAVILEPIQGEGGVILPPPGYLTAVRKLCDEFGALMILDEVQTGMGRTGKMFACEHENVQPDILCLAKALGGGVMPIGATIATEEVFS... | 0 |
138 | 80,635 | UN | 80,635 | P36365 | [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]>>[NH3+]CC=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.O=S([O-])[O-].[H+].[H+].[H+] | null | NCCS(=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>>NCC=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 | MVKRVAIVGAGVSGLASIKCCLEEGLEPTCFERSCDLGGLWRFTEHVEEGRASLYNSVVSNSSKEMSCYSDFPFPEDYPNFVPNSLFLEYLQLYATQFNLLRCIYFNTKVCSITKRPDFAVSGQWEVVTVCQGKQSSDTFDAVMVCTGFLTNPHLPLDSFPGIQTFKGQYFHSRQYKHPDVFKDKRVLVVGMGNSGTDIAVEASHLAKKVFLSTTGGAWVISRVFDSGYPWDMIFMTRFQNMLRNLLPTPVVSWLISKKMNSWFNHVNYGVAPEDRTQLREPVLNDELPGRIITGKVLIKPSIKEVKENSVVFNNTPKEE... | 0 |
139 | 69,252 | UN | 69,252 | A1XLE2 | C=CC/C([S-])=N/OS(=O)(=O)[O-]>>N#CCC1CS1.O=S(=O)([O-])[O-] | 4.8.1.8 | C=CC/C(S)=N/OS(=O)(=O)O>>N#CCC1CS1.O=S(=O)(O)O | MALTLQGEWIKIEQKGGPAPGPRSSHCMAVVGDKLYMFGGELKPQFHLDKHLYVFDFKTNTWSIAEPKGEAPSLSCLGVRMVAVGTKIYIFGGRDENRNYSDFYSYDTVKKEWKFLTKLDEERVPEARSFPAIAADDNHVYIFGGVSKGGVQSTPFRFKSTIVYNIAEGTWSQLPNPGPDFEPRGGAGLAVIDKKLWVVCGFANSTSGGINDYNSNKVQYYDLVSGKWIEVKTSGVKPSGRSVFAYAVIGKQIVIYGGEIFRDENGHLGPGTMSNEGYALDTETLVWEKLVDGGEPMTPLGWTANCTGTVYGKTGLLMHG... | 1 |
140 | 81,171 | UN | 81,171 | P32020 | 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/... | MPSVALKSPRLRRVFVVGVGMTKFMKPGGENSRDYPDMAKEAGQKALEDAQIPYSAVEQACVGYVYGDSTSGQRAIYHSLGLTGIPIINVNNNCSTGSTALFMAHQLIQGGLANCVLALGFEKMERGSIGTKFSDRTTPTDKHIEVLIDKYGLSAHPITPQMFGYAGKEHMEKYGTKVEHFAKIGWKNHKHSVNNTYSQFQDEYSLEEVMKSKPVFDFLTILQCCPTSDGAAAAILSSEEFVQQYGLQSKAVEIVAQEMMTDLPSTFEEKSIIKVVGYDMSKEAARRCYEKSGLTPNDVDVIELHDCFSVNELITYEALG... | 0 |
141 | 66,920 | UN | 66,920 | A1U1Y1 | O=S(=O)([O-])C[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O.[H]C(=O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]>>[H]C(=O)[C@H](O)CS(=O)(=O)[O-].O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 2.2.1.14 | O=C[C@H](O)[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)[C@H](O)[C@H](O)COP(=O)(O)O.O=C[C@H](O)CS(=O)(=O)O | MNSKLEQLKTMTTVVADTGDIDAIRHWRPEDATTNPSLLLKAAASEAYRPMLEKAVAHAAQHGGSDAEQLTVATDMLAVLAGKEILGLIPGVVSTEVDARLSFDTSATLERARRLVDFYDRQGVDTNRVLIKIASTWEGIRAAEQLEKEGIRCNLTLLFSFVQAVACAQAGVHLISPFVGRILDWHLASSGRDSYPAEEDPGVFSVSRIYNYYKANGFNTVVMGASFRNTGEIEMLAGCDRLTISPALLQDLKDDQGTLARKLNPETASSPDKPGQINEKQFRWESNEDAMATEKLADGIRRFAADQIELEHRVRQLAQA... | 0 |
142 | 74,631 | UN | 74,631 | O26004 | CC(=O)OCC[C@H]([NH3+])C(=O)[O-].CC(C)C(=O)C(=O)[O-]>>CC(C)(CC[C@H]([NH3+])C(=O)[O-])C(=O)C(=O)[O-].CC(=O)[O-].[H+] | null | CC(=O)OCC[C@H](N)C(=O)O.CC(C)C(=O)C(=O)O>>CC(=O)O.CC(C)(CC[C@H](N)C(=O)O)C(=O)C(=O)O | MANLENLDWKNLGFSYIKTDFRFIATYKNGSWSQGGLVSENMLQLSEGSPVLHYGQACFEGLKAYRSQKGKALLFRPLENAKRLQTSCERLLMPKVSEELFLRACAEVVKANQKWLAPYKSGASLYLRPFVIGVGDNLGVKPANEYLFIVFCAPVGAYFKGGIEKGGARFITTIFDRAAPKGTGGVKVGGNYAASLLAHKMATEQGYDDCIYLDPTTHTKIEEVGAANFFGITHDDAFITPHSPSILPSITKKSLMVLAKEYLNLKVEEREILMDELDAFKEAGACGTAAIITPIKEIVHNNKSYFFEAPGHITKRLYDL... | 0 |
143 | 76,519 | UN | 76,519 | B7LXU8 | *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 | MSTLRLLISDSYDPWFNLAVEECIFRQMPATQRVLFLWRNADTVVIGRAQNPWKECNTRRMEEDNVRLARRSSGGGAVFHDLGNTCFTFMAGKPEYDKTISTSIVLNALNALGVSAEASGRNDLVVKTAEGDRKVSGSAYRETKDRGFHHGTLLLNADLSRLANYLNPDKKKLAAKGITSVRSRVTNLTELLPGITHEQVCEAITKAFFAHYGERVEAEIISPDKTPDLPNFAEIFARQSSWEWNFGQAPAFSHLLDERFSWGGVELHFDVEKGHITRAQVFTDSLNPAPLEALAGRLQGGLYRADMLQQECEALLVDFP... | 0 |
144 | 75,255 | UN | 75,255 | P81156 | [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 | YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQ... | 0 |
145 | 78,975 | UN | 78,975 | A9BDH2 | 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 | MIDSLDLVIDTVLAREVLDSRGNPTVEAEVLLEGGAIGRAIVPSGASTGAYEAHELRDAGDRYFGKGVLKVVENIEERIAPTICGLSASDQATIDGVMSELDGTENKSKLGANAILAVSIATARSAANGYGMPLYRYLGGPMASLLPVPLMNVINGGAHAANNLDFQEFMLVPHGANTFREALRMGAEVFHTLKQLLSEKGLSTAVGDEGGFAPNLQSNQAAGDLLVKSIEKAGFIPGEQISLALDVASTEFFKDGAYFFGGRNYSTEGMIEELVKLVNAYPIVSIEDGLAEDDWEGWGLLTKELGEKVQLVGDDLFVTN... | 0 |
146 | 14,769 | UN | 14,769 | C0RGH3 | [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 | MAKTDLARRVYNHTWKLDPIIRSLLDTDFYKLLMLQMIWGLYPRVDATFSLINRTSSVRLADEIDEGELRAQLDHARTLRFSKKEMIWLAGNTFYGRKQIFQPEFLAWLHDFQLPEYELRRKDGQYELHFHGPWTHTTMWEIPALAIINELRSRAAMKNLGPFSLDVLYARAKAKMWSKVERLRQLPDLKISDFGTRRRHSFLWQRWCVEALKEGIGSAFTGTSNVLLAMDTDLEALGTNAHELPMVLAALAKTDDELRSAPYRVLQDWNRYYGGNLLIVLPDAFGTAAFLRNAPDWVADWTGFRPDSAPPIEGGERIIE... | 0 |
147 | 76,095 | UN | 76,095 | P08684 | 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 | MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYE... | 0 |
148 | 51,636 | UN | 51,636 | P0AF33 | O=[Se]([O-])[O-].[1*]C1=C([2*])C(=O)C([3*])=C([4*])C1=O.[H]O[H]>>O=[Se](=O)([O-])[O-].[1*]C1=C(O)C([4*])=C([3*])C(O)=C1[2*] | 1.97.1.14 | O.O=[Se](O)O.[1*]C1=C([2*])C(=O)C([3*])=C([4*])C1=O>>O=[Se](=O)(O)O.[1*]c1c([2*])c(O)c([3*])c([4*])c1O | MIQYLNVFFYDIYPYICATVFFLGSWLRYDYGQYTWRASSSQMLDKRGMVIWSNLFHIGILGIFFGHLFGMLTPHWMYAWFLPVAAKQLMAMVLGGICGVLTLIGGAGLLWRRLTNQRVRATSTTPDIIIMSILLIQCLLGLSTIPFSAQYPDGSEMMKLVGWAQSIVTFRGGSSEMLNGVAFVFRLHLVLGMTIFLLFPFTRLVHVWSAPFEYFTRRYQIVRSRR | 0 |
149 | 80,635 | UN | 80,635 | O33818 | [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]>>[NH3+]CC=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.O=S([O-])[O-].[H+].[H+].[H+] | null | NCCS(=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>>NCC=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 | MKNILRLTLNGRAREDLVPDNMLLLDYLRETVGLTGTKQGCDGGECGACTVLVDDRPRLACSTLAHQVAGKKVETVESLATQGTLSKLQAAFHEKLGTQCGFCTPGMIMASEALLRKNPSPSRDEIKAALAGNLCRCTGYVRSSKSVETAAAARLCEEGAR | 0 |
150 | 81,131 | UN | 81,131 | P08684 | 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 | MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYE... | 0 |
151 | 78,971 | UN | 78,971 | Q57199 | C/C(=C\C(=O)[O-])CCOP(=O)([O-])[O-].[H+]>>C=C(C)CCOP(=O)([O-])[O-].O=C=O | 4.1.1.126 | C/C(=C\C(=O)O)CCOP(=O)(O)O>>C=C(C)CCOP(=O)(O)O.O=C=O | MTDLAQKELMVQLGRSFYERGYTVGGAGNLSVRLDDNRVLVTPTGSSLGRLSVERLSVLDMEGNLLGGDKPSKEAVFHLAMYKKNPECKAIVHLHSTYLTALSCLDNLDPNNAIEPFTPYYVMRVGKMQVIPYYRPGSPKIAEELSNRALTGKAFLLANHGVVVTGSDLLDAADNTEELEETAKLFFTLQGQKIRYLTDTEVKDLENRGK | 0 |
152 | 81,375 | UN | 81,375 | Q5R4Y7 | *O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1COP(=O)([O-])O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1CO.[H]O[H]>>[1*][C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O.*O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1CO.[H+] | null | *O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1COP(=O)(O)O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1CO.O>>*O[C@H]1[C@@H](O)[C@H](*)O[C@@H]1CO.[1*][C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O | MKPKLMYQELKVPAEEPANELPMNEIEAWKAAEKKARWVLLVLILAVVGFGALMTQLFLWEYGDLHLFGPNQRPAPCYDPCEAVLVESIPEGLDFPNASTGNPSTSQAWLGLLAGAHSSLDIASFYWTLTNNDTHTQEPSAQQGEEVLRQLQTLAPKGVNVRIAVSKPNGPQPQADLQALLQSGAQVRMVDMQKLTHGVLHTKFWVVDQTHFYLGSANMDWRSLTQVKELGVVMYNCSCLARDLTKIFEAYWFLGQAGSSIPSTWPRFYDTRYNQETPMEICLNGTPALAYLASAPPPLCPSGRTPDLKALLNVVDNARS... | 1 |
153 | 46,572 | UN | 46,572 | P32063 | *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 | MAMKLNALMTLQCPKRNMFTRIAPPQAGRVRSKVSMASTLHASPLVFDKLKAGRPEVDELFNSLEGWARDNILVHLKSVENSWQPQDYLPDPTSDAFEDQVKEMRERAKDIPDEYFVVLVGDMITEEALPTYMSMLNRCDGIKDDTGAQPTSWATWTRAWTAEENRHGDLLNKYLYLSGRVDMRMIEKTIQYLIGSGMDTKTENCPYMGFIYTSFQERATFISHANTAKLAQHYGDKNLAQVCGNIASDEKRHATAYTKIVEKLAEIDPDTTVIAFSDMMRKKIQMPAHAMYDGSDDMLFKHFTAVAQQIGVYSAWDYCD... | 0 |
154 | 57,132 | UN | 57,132 | Q01MI9 | [NH3+]CCC1=CC=C(O)C=C1.[H][C@]1([C@@H](O)CO)OC(=O)C(O)=C1[O-].O=O>>[NH3+]C[C@H](O)C1=CC=C(O)C=C1.O=C1O[C-]([C@@H](O)CO)C(=O)C1=O.[H]O[H] | null | NCCc1ccc(O)cc1.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=O>>NC[C@H](O)c1ccc(O)cc1.O.O=C1OC([C@@H](O)CO)C(=O)C1=O | MSAAPVVDAEYMAEVERARRDLRALIASKSCAPIMLRLAWHDAGTYDKATKTGGPNGSIRFPQEYSHAANAGIKIAIDLLEPMKQRHPKITYADLYQLAGVVAVEVTGGPTIDYVPGRRDSSDSPEEGRLPDAKKGAAHLREVFYRMGLSDKDIVALSGGHTLGKARPERSGFDGAWTKDPLKFDNSYFIELLKENSEGLLKLPTDKALVEDPTFRRYVELYAKDEDAFFRDYAESHKKLSELGFTPPRSAFIYKSCQKPKSLLMQTAAGVAVAAAVVAWAYLCESNKRLG | 0 |
155 | 78,487 | UN | 78,487 | Q8HYZ4 | 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.[H+]>>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.O=C=O | null | 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>>NCCCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.O=C=O | MPPQLSDGLNYSAKIVRGSLDSLPQAVRSFVESSAKLCRPDQVHICDGSEEENRQLLSHMEEEGVIKRLKKYDNCWLALTDPRDVARIESKTVIITREQRDTVPIPKNGLSQLGRWMSEEDFEKAFNIRFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVTSMRIMTRMGTSVLEALGDGEFVKCLHSVGCPLPLKKPLVNNWACNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLILGITNPKGQKKYFAAAFPSACGKTNLAMMNPTLPGWKVECVGDDIAWMKFDQQ... | 0 |
156 | 79,255 | UN | 79,255 | A0A4D6Q415 | 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 | MLTFFFLWISTLLLSSFIVYLLYRRRSAQCPPLPPGPNGWPILGNLPQLGAKPHQTLDALSKQYGPLFRLRLGSVNVVVASSSAVAAQFLRTHDVNFSNRPPNSGAEHVAYNYQDLVFAPYGPRWRMLRKLCSVHLFSLKALDDLRPVRQGEVACLVRNLRRHADTGVLVNLGKALNVCATNALARAMLGRRVFADEDAQLAEADEFKEMVVELMRLAGVFNVGDFVPGLGWLDLQGVVGKMKRLHRRYDAFLDRVIEENQANAKSGDLLSVLIRLKEADAEGEIKLNNTDIKALLLNLFTAGTDTSSSTVEWVLAELIR... | 0 |
157 | 81,079 | UN | 81,079 | Q6GP53 | [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... | MKGSRIELGDVTPHNIKQLKRLNQVIFPVSYNDKFYKDVLEVGELAKLAYFNDIAVGAVCCRVDHSQNQKRLYIMTLGCLAPYRRLGIGTKMLNHVLNICEKDGTFDNIYLHVQISNESAIDFYRKFGFEIIETKKNYYKRIEPADAHVLQKNLKISSPGQNADVQKSEN | 0 |
158 | 81,127 | UN | 81,127 | I3QBP4 | 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 | MIMSNLWILTLISTILAVFAAVLIIFRRRISASTTEWPVGPKTLPIIGNLHILGGTALHVVLHKLAEVYGSVMTIWIGSWKPVIIVSDFDRAWEVLVNKSSDYSAREMPEITKIGTANWRTISSSDSGPFWATLRKGLQSVALSPQHLASQTAHQERDIIKLIKNLKDEAALNSGMVKPLDHLKKATVRLISRLIYGQDFDDDKYVEDMHDVIEFLIRISGYAQLAEVFYYAKYLPSHKRAVTGAEEAKRRVIALVRPFLQSNPATNTYLHFLKSQLYPEEVIIFAIFEAYLLGVDSTSSTTAWALAFLIREPSVQEKLY... | 0 |
159 | 75,779 | UN | 75,779 | Q9SWQ9 | 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 | MKSKRQALSPLQLMEQTYDVVNFHPGGAEIIENYQGRDATDAFMVMHFQEAFDKLKRMPKINPSFELPPQAAVNEAQEDFRKLREELIATGMFDASPLWYSYKISTTLGLGVLGYFLMVQYQMYFIGAVLLGMHYQQMGWLSHDICHHQTFKNRNWNNLVGLVFGNGLQGFSVTCWKDRHNAHHSATNVQGHDPDIDNLPPLAWSEDDVTRASPISRKLIQFQQYYFLVICILLRFIWCFQCVLTVRSLKDRDNQFYRSQYKKEAIGLALHWTLKALFHLFFMPSILTSLLVFFVSELVGGFGIAIVVFMNHYPLEKIGD... | 0 |
160 | 46,784 | UN | 46,784 | P9WJ93 | *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 | MTEAIGDEPLGDHVLELQIAEVVDETDEARSLVFAVPDGSDDPEIPPRRLRYAPGQFLTLRVPSERTGSVARCYSLCSSPYTDDALAVTVKRTADGYASNWLCDHAQVGMRIHVLAPSGNFVPTTLDADFLLLAAGSGITPIMSICKSALAEGGGQVTLLYANRDDRSVIFGDALRELAAKYPDRLTVLHWLESLQGLPSASALAKLVAPYTDRPVFICGPGPFMQAARDALAALKVPAQQVHIEVFKSLESDPFAAVKVDDSGDEAPATAVVELDGQTHTVSWPRTAKLLDVLLAAGLDAPFSCREGHCGACACTLRAG... | 0 |
161 | 79,535 | UN | 79,535 | B1IVB6 | NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O)C=C1.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>>NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H](O... | null | 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.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1>>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... | MPHSYDYDAIVIGSGPGGEGAAMGLVKQGARVAVIERYQNVGGGCTHWGTIPSKALRHAVSRIIEFNQNPLYSDHSRLLRSSFADILNHADNVINQQTRMRQGFYERNHCEILQGNARFVDEHTLALDCPDGSVETLTAEKFIIACGSRPYHPTDVDFTHPRIYDSDSILSMHHEPRHVLIYGAGVIGCEYASIFRGMDVKVDLINTRDRLLAFLDQEMSDSLSYHFWNSGVVIRHNEEYEKIEGCDDGVIMHLKSGKKLKADCLLYANGRTGNTDSLALQNIGLETDSRGQLKVNSMYQTAQPHVYAVGDVIGYPSLAS... | 0 |
162 | 81,491 | UN | 81,491 | Q2KHZ9 | 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\... | MALRGVYAQLLNRGPGLRVFRSWSSATAQTEKGEKTQSRSAKPSRPEFDWRDPLLLEEQLTADEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGMLGPTIQGYSCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMYPIYAYGSEEQKQKYLPRLAKGELLGCFGLTEPNHGSDPSGMETRARHNPSSRSYILSGSKTWITNSPVADLLIVWARCEDSCIRGFLLEKGMRGLSTPRIEGKFSLRASSTGMIIMDDVEVPEENVLPGVSGLAGPFGCLNNARYGITWGVLGAAEFCLHTARQYTLDRI... | 0 |
163 | 14,769 | UN | 14,769 | Q59127 | [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 | MKLPAIRYASPASIEDACDLLSTDEDSKIIAGGQSLLPVMAMRLAQPSVVIDLGNVPGLTRLEEVGDYVRFGPMVTHATIVNSPAVAKHLPMMAAAGRHIAHPQIRNRGTLGGSLAHGDAAGEWPLVLLALNGMVEVQSVRGRRTIEADDLFVGPYMTSLAADEIITDVWIPSRPNGWGYGEFARRSGDYGLANVAVVLSTADSRISDVRIAVGGAVGKIQRVPDAEDVLNGSELSPERAEAASEAGAKSLSYISDIHGSAEYRHGLVQELIRRTIVEAGART | 1 |
164 | 77,883 | UN | 77,883 | P0C510 | O=C(COP(=O)([O-])[O-])[C@H](O)[C@H](O)COP(=O)([O-])[O-].[H]O[H]>>O=C(COP(=O)([O-])[O-])[C@H](O)[C@H](O)CO.O=P([O-])([O-])O | 3.1.3.109 | O.O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O>>O=C(COP(=O)(O)O)[C@H](O)[C@H](O)CO.O=P(O)(O)O | MSPQTETKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVVGEDNQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPTYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKSQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRM... | 0 |
165 | 76,107 | UN | 76,107 | Q39111 | 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 | MAILCTTTSPAEKEHEPKQDLEKDQTSPLIFNPSLLNLQSQIPNQFIWPDEEKPSIDIPELNVPFIDLSSQDSTLEAPRVIAEACTKHGFFLVVNHGVSESLIADAHRLMESFFDMPLAGKQKAQRKPGESCGYASSFTGRFSTKLPWKETLSFQFSNDNSGSRTVQDYFSDTLGQEFEQFGKVYQDYCEAMSSLSLKIMELLGLSLGVNRDYFRGFFEENDSIMRLNHYPPCQTPDLTLGTGPHCDPSSLTILHQDHVNGLQVFVDNQWQSIRPNPKAFVVNIGDTFMALSNGIFKSCLHRAVVNRESARKSMAFFLCP... | 0 |
166 | 78,415 | UN | 78,415 | Q9SG92 | COC(=O)NC1=NC2=C(C=CC=C2)N1.[H]O[H]>>O=C([O-])NC1=NC2=CC=CC=C2N1.CO.[H+] | null | COC(=O)Nc1nc2ccccc2[nH]1.O>>CO.O=C(O)Nc1nc2ccccc2[nH]1 | MAEENQEETLELKPSRKPPHFVLIHGMSLGSWCWYKIKCLMEVSGFTVTCIDLKSSGIDSSSVDSLTTFDQYNQPLIDFLSSFPEQEQVILVGHSAGGLSLTSAIQRFPKKICLAVFIGASMLKNGLQTDEDMKDGVPDLSEHGDVYELGFGLGPENPPTSAIIKPEYRRKLLYHMSPQQECSLAALMMRPAPILALTTAKLEEEEKEKGQEEQVPRVYIKTLLDRVMKPEQQDAMIRRWPPSQVYELESDHSPFFSNPFVLFGLLIKAAVSVGSI | 0 |
167 | 30,491 | UN | 30,491 | P08516 | CC(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)[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)[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)[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 | MSVSALSSTRFTGSISGFLQVASVLGLLLLLVKAVQFYLQRQWLLKAFQQFPSPPFHWFFGHKQFQGDKELQQIMTCVENFPSAFPRWFWGSKAYLIVYDPDYMKVILGRSDPKANGVYRLLAPWIGYGLLLLNGQPWFQHRRMLTPAFHYDILKPYVKNMADSIRLMLDKWEQLAGQDSSIEIFQHISLMTLDTVMKCAFSHNGSVQVDGNYKSYIQAIGNLNDLFHSRVRNIFHQNDTIYNFSSNGHLFNRACQLAHDHTDGVIKLRKDQLQNAGELEKVKKKRRLDFLDILLLARMENGDSLSDKDLRAEVDTFMFE... | 0 |
168 | 77,967 | UN | 77,967 | C1KW59 | 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 | MKHLFKLDPAKNLPMNDLTKLVHSGTNGFIIGGTDNVQIEAVQKLYELLGETDLPIFLEISNESMILPEADHFLIPVVLNTENSKWTHGLHQELIKEMGAFIPWKRVTAEGYVILNKDAKVAHLTEAKTDLTDEDIVAYARLAENIFHLPIFYVEYSGMYGDPEVVRKASAALSNTKFWYGGGIRSKEQAAEMVKYADTIIVGNIIYEDLEKALETATIFRKKTV | 0 |
169 | 30,495 | UN | 30,495 | P70085 | CC(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)[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)[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)[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 | MAWFLCLSVLVVLVLALAALLWRVRTRDRPQEAPSLPYLPVLGSLLSLRSPHPPHVLFKELQQKYGQTYSLKMGSHQVIIVNHHAHAREVLLKRGRTFAGRPRTVTTDVLTRDGKDIAFGDYSATWRFHRKIVHGALCMFGEGSASLQRIICTEAQSLCSTLSEAAATGLALDLSPELTRAVTNVICSLCFNSSYSRGDPEFEAMLRYSQGIVDTVAKDSLVDIFPWLQIFPNKDLRLLKQCVAVRDQLLQKKFEEHKSDYSDHVQRDLLDALLRAKRSAENNNTAAEFSAEAVGLSDDHLLMTVGDIFGAGVETTTTVL... | 0 |
170 | 55,904 | UN | 55,904 | Q471I2 | [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... | MIRTGKQYLESLNDGRNVWVGNEKIDNVATHPKTRDYAQRHADFYDLHHRPDLQDVMTFVDKDGERRTMQWFGHYDKEQLRRKRKYHETIMREMAGASFPRTPDVNNYVLQTYIDDPSPWETQTIGAEGKVKAKNIVDFVNFAKKHDLNCAPQFVDPQMDRSNPDAQQRSPGLRVIEKNDKGIVVSGVKAIGTGVAFADWIHIGVFFRPGIPGDQIIFAATPVNTPGVTIVCRESVVKEDPIEHPLASQGDELDGMTVFDNVFIPWSHVFHLGNPEHAKLYPQRVFDWLHYHALIRQSVRAELMAGLAILITEHIGTNKI... | 0 |
171 | 77,955 | UN | 77,955 | Q8K297 | [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@... | MAALPRGSRGLPLLPLLLLLPPLGGPRGADGYFPEERWSPESPLQAPRVLIALLARNAAPALPATLGALEQLRHPRERTALWVATDHNTDNTSAILREWLVAVKGLYHSVEWRPAEEPSSYPDEEGPKHWSDSRYEHVMKLRQAALKSARDMWADYILFMDIDNLITNPDTLSLLIAENKTVVAPMLDSRAAYSNFWCGMTSQGYYKRTPAYIPIRKRDRRGCFAVPMVHSTFLIDLRKAASRNLAFYPTHPDYTWSFDDIIVFAFSCKQAEVQMYVCNKEVYGFLPVPLRAHSSLQDEAESFMHVQLEVMVKHPPVQLS... | 0 |
172 | 76,387 | UN | 76,387 | Q97A55 | [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 | MKELLLLYSGGLDTSVMIKWMNENLGYDVSTLTLDIGNNDLKSIREKAEAIGAVETFVEDVKQEFSYEYISKSILANGSYEGYPLSTALARPLMAKKAVELAEKHGFEAIAHGSTGRGNDQVRFELGIKALNPSLEMLAPVRDWNMLRSEEIEYAKKNNIIVPSDGKYSVDENLWGRSIEGSEIENMSLPVPEDAYEWLVPPWEAGPGEVIKLEFSNGLPVAINDSDFELQNLIANLNIIGGRNSIGLIDHVEDRITGIKSREVYECPAAEIITYAHGYLESLILNKHEISIKSFLDSKFSQFVYNGLWYDPAMKPLIAG... | 0 |
173 | 78,655 | UN | 78,655 | S0EGZ9 | CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]>>[H][C@@]12CC[C@@H](C)[C@@]13C=CC[C@@]3(C)CC2(C)C.O=P([O-])([O-])OP(=O)([O-])O | null | CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O>>C[C@@H]1CC[C@H]2C(C)(C)C[C@]3(C)CC=C[C@]123.O=P(O)(O)OP(=O)(O)O | MPHKDLPIRPLVRAFDPVGPDTLGPPDLDFASLFRERNVPEDAPLTLYPEQLNVPWHTSLPWTRQSKWWVQGEAAGRDLVNRISADKASERGALPVEFMDERRKGKIDELVEDAVSCAVYLYPSSSPTRIELLTQALLLLFFHDDVMERGATQDDATVCDDFVTMIPKNKHMKRYFAEVLECDPILGPGLLRAIGLFVNAGRKKSPFKQDKYATLAEYLDYRRHDIAKPFMIAAIRFGSGVRQTPEETAPFAELEDLYVQHSILINDLYSYDKEMYEARTINGSVVNAVHVIEKLMCVPPHLAKTITRTMSFDVEKKYYA... | 0 |
174 | 80,283 | UN | 80,283 | A0A3Q7HS74 | [H][C@]12CC[C@@]3(C)[C@]([H])([C@@H](C)C[C@@H](O)[C@@H]4OC4(C)C)CC[C@]3(C)C1=CC[C@@]1([H])C(C)(C)[C@@H](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-].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@@]3(C)[C@]([H])([C@... | null | C[C@@H](C[C@@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C.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)O[C@H]1[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H... | MDPFILYSLAFALVYISLYFIFKGNYSNNKHTNLPLGSNGWPILGENIDMAYSSSPEKFIHERMEKHSSQVFKTSLLGQKIAIFCGTSGNKFLFSNENKLLTTWWPPSLTKPLMCPTQSQSQNSVKEIALLNRGFLREILKPENLKQYIPFMDSMARDHLKQEWIPFKEVKIYPLVKKYTFSLACKLFLSIDDFRHVKKLSDPFVLVTSGMFTVPINLPGTPYNRAIKGGKMVHEELMKIIKERKINEKNNHSNDLLSQLISFSDENGQFMNDAEIYNNIIGLLVASYDTTSAAITFVLKYLAELPNIFNEVYKEQMEIA... | 0 |
175 | 82,567 | UN | 82,567 | Q8IV08 | 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 | MKPKLMYQELKVPAEEPANELPMNEIEAWKAAEKKARWVLLVLILAVVGFGALMTQLFLWEYGDLHLFGPNQRPAPCYDPCEAVLVESIPEGLDFPNASTGNPSTSQAWLGLLAGAHSSLDIASFYWTLTNNDTHTQEPSAQQGEEVLRQLQTLAPKGVNVRIAVSKPSGPQPQADLQALLQSGAQVRMVDMQKLTHGVLHTKFWVVDQTHFYLGSANMDWRSLTQVKELGVVMYNCSCLARDLTKIFEAYWFLGQAGSSIPSTWPRFYDTRYNQETPMEICLNGTPALAYLASAPPPLCPSGRTPDLKALLNVVDNARS... | 1 |
176 | 68,808 | UN | 68,808 | Q57NL6 | OC[C@H]1O[C@H](OC[C@H]2OC(O)(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)(CO)[C@@H](O)[C@@H]1O | 3.2.1.219 | O.OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O>>OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | MIPPEIRRSVLLQKAIKLALAGTLLTFASFSATAADPSSDTETPQPPDILLGPLFNDVQNAKLLPDQKTFADAIPNSDPLMILADYRMQRNQSGFDLRHFVDVNFTLPKAGEKYVPPAGQSLREHIDGLWPVLTRSTKNVKKWDSLLPLPESYVVPGGRFREIYYWDSYFTMLGLAESGHWDKVADMVANFGYEIDAWGHIPNGNRTYYLSRSQPPFFAFMVELLAQHEGDDALKEYLPQLQKEYAYWMEGVETLQPGQQNQRVVKLEDGSVLNRYWDDRDTPRPESWVEDIATAKSNPNRPATEIYRDLRSAAASGWDF... | 0 |
177 | 80,215 | UN | 80,215 | O82146 | 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 | MWRLMTAKGGNDPYLYSTNNFIGRQTWEFDPDYGTPAERAEVEEARLHFWNNRYQVKPSSDVLWRMQFLKEKNFKQIIPQVKVEDGEEITYEAATTTLRRAVHYFSALQADDGHWPAENAGPLFFLPPLVMCLYITGHLNTVFPAEHRIEILRYIYCHQNDDGGWGLHIEGHSTMFCTALSYICMRILGEGRDGGENNACARARKWILDHGSVTAIPSWGKTWLSILGLFDWSGSNPMPPEFWILPPFLPMHPAKMWCYCRMVYMPMSYLYGKRFVGPITPLILQLREELYAQAYDEINWRKVRHNCAKEDLYYPHPLIQ... | 0 |
178 | 80,235 | UN | 80,235 | Q9N0U7 | [H][C@@]12CC[C@H](C(C)C)[C@@]1(C)CC[C@]1(C)/C3=C/C[C@]4([H])[C@](C(=O)[O-])([C@H](O)C[C@H](O)[C@@]4(C)C(=O)[O-])[C@@]3([H])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@H](C(C)C)[C@@]1(C)CC[C@]1(C)/C3=C/C[C@]4([H])[C@](C(=O)[O-])([C@H](O)[C@@H](O)[C@H](O... | null | CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)C3=CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@]4(C(=O)O)[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(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)C3=CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)[C@H](O)[C@@H](O)[C@]4(C(=O)O)[C@H]3CC[C@@]21C.Cc1cc... | MWVLLGVFLLTLAYLFWPKTKHSAAKYPRSLPSLPLVGSLLFLPRRGQQHENFFKLQEKYGPIYSFRLGSKTTVMIGHHQLAREVLLKKGKEFSGRPKVATLDILSDNQKGIAFADHGAHWQLHRKLVLNAFALFKDGNLKLEKIINQEANVLCDFLATQHGQSIDLSEPLSLAVTNIISFICFNFSFKNEDPALKAIQNVNDGILEVLSKEILLDIFPALKIFPSKAMEKMKGCVETRNELLNEILEKCQENFTSDSITNLLHILMQAKVNADNNNAGPDQDSKLLSNRHMLATIADIFGAGVETTTSVIKWIVAYLLH... | 0 |
179 | 82,564 | LR | 82,563 | Q96BZ4 | *C(=O)OC[C@H](O)COP(=O)([O-])OC[C@H](O)CO.*C(=O)OC[C@@H](O)CO>>[1*]C(=O)OC[C@H](O)COP(=O)([O-])OC[C@@H](O)COC([2*])=O.OCC(O)CO | null | *C(=O)OC[C@@H](O)CO.*C(=O)OC[C@H](O)COP(=O)(O)OC[C@H](O)CO>>OCC(O)CO.[1*]C(=O)OC[C@H](O)COP(=O)(O)OC[C@@H](O)COC([2*])=O | MLKPLWKAAVAPTWPCSMPPRRPWDREAGTLQVLGALAVLWLGSVALICLLWQVPRPPTWGQVQPKDVPRSWEHGSSPAWEPLEAEARQQRDSCQLVLVESIPQDLPSAAGSPSAQPLGQAWLQLLDTAQESVHVASYYWSLTGPDIGVNDSSSQLGEALLQKLQQLLGRNISLAVATSSPTLARTSTDLQVLAARGAHVRQVPMGRLTRGVLHSKFWVVDGRHIYMGSANMDWRSLTQVKELGAVIYNCSHLAQDLEKTFQTYWVLGVPKAVLPKTWPQNFSSHFNRFQPFHGLFDGVPTTAYFSASPPALCPQGRTRD... | 1 |
180 | 78,519 | UN | 78,519 | P70665 | [H][C@]1([C@H](O)CO)O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@@]1([H])O2.[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]2O[C@@](C(=O)O)(C[C@@H]1O)O[C@@H]2[C@H](O)CO.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 | MVSPGPVFGIVLLIIARVSRSAGIGFRFASYIDNYMVLQKEPSGAVIWGFGTPGATVTVTLCQGQETIMKKVTSVKEPSNTWMVVLDPMKPGGPFEVMAQQTLGTMNFTLRVHDVLFGDVWLCSGQSNMQMTVSQIFNASKELSDTAAYQSVRIFSVSLIQSEEELDDLTEVDLSWSKPTAGNLGHGNFTYMSAVCWLFGRYLYDTLQYPIGLVSSSWGGTYIEVWSSRRTLKACGVPNTRDERVGQPEIKPMRNECNSEESSCPFRVVPSVRVTGPTRHSVLWNAMIHPLQNMTLKGVVWYQGESNADYNRDLYTCMFP... | 0 |
181 | 74,167 | UN | 74,167 | Q2RI42 | [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[NH+](C)CC(=O)[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.C[NH2+]CC(=O)[O-].[H]C([H])=O.[H+].[H+] | 1.5.7.3 | CN(C)CC(=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.CNCC(=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 | MLDRIASIKKAPDEEYYVPGHRTCAGCGPALTYRLVAKAAGPNTIFIGPTGCMYVANTSYGCGPWRVPWIHAQITNGGAVASGIEAAYKAMIRKKKTDAEFPNIIVMAGDGGAVDIGLQALSAMLYRGHDVLFICYDNESYANTGIQTSPTTPYGANTTFTPPGEVVPEGKKLFPKDNPKVIAHGHPELKYVATASIGWPVDLMNKVRKGLNQEGPAYIHIHAPCPKGWQFPADKTIEMAKLAVQTGMFQLYEYENGEYKLSVKVDKRKPVSEYMKLQKRFAHLKPEHIAKMQAFVDARCAEVGITVPVVASNA | 0 |
182 | 62,560 | UN | 62,560 | X2JE85 | [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 | MEPFTIFSLVVASLVFFACWALVAPNTSKNLPPGPPKLPIIGNIHQLKSPTPHRVLKDLAKKYGPIMHLQLGQVSTVVVSTPRLAQEIMKTNDISFADRPTTTTSQIFFYKAQDIGWAPYGEYWRQMKKICTLELLSAKKVRSFSSIREEELTRIRKILEFKAGTPINYTEMTIEMVNNVICKATLGDCCKDQALLIELLYDVLKTLSAFNLASYYPRLQFLNVISGKKAKWLKMQKRLDDIMEDILKEHRAKGRAKNSDQEDLVDVLLRIKDTGGLDINVTDEHVKAVVLDMLTAGTDTSSTTLEWAMTELMRNPDMMK... | 0 |
183 | 80,871 | UN | 80,871 | O82140 | 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(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 | 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]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C/Cc1c(O)cc(C)oc1=O | MWKLKIAEGNKNDPYLYSTNNFVGRQTWEFDPDYVASPGELEEVEQVRRQFWDNRYQVKPSGDLLWRMQFLREKNFRQTIPQVKVGDDEAVTYEAATTTLRRAVHFFSALQASDGHWPAENSGPLFFLPPLVMCVYITGHLDTVFPAEHRKEILRYIYCHQNEDGGWGLHIEGHSTMFCTTLSYICMRILGEGPDGGVNNACARGRKWILDHGSVTAIPSWGKTWLSILGVYEWIGSNPMPPEFWILPSFLPMHPAKMWCYCRMVYMPMSYLYGKRFVGPITPLILQLREELYGQPYNEINWRKTRRVCAKEDIYYPHPL... | 0 |
184 | 57,132 | UN | 57,132 | Q1PER6 | [NH3+]CCC1=CC=C(O)C=C1.[H][C@]1([C@@H](O)CO)OC(=O)C(O)=C1[O-].O=O>>[NH3+]C[C@H](O)C1=CC=C(O)C=C1.O=C1O[C-]([C@@H](O)CO)C(=O)C1=O.[H]O[H] | null | NCCc1ccc(O)cc1.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=O>>NC[C@H](O)c1ccc(O)cc1.O.O=C1OC([C@@H](O)CO)C(=O)C1=O | MVKKSYPEVKEEYKKAVQRCKRKLRGLIAEKHCAPIVLRLAWHSAGTFDVKTKTGGPFGTIRHPQELAHDANNGLDIAVRLLDPIKELFPILSYADFYQLAGVVAVEITGGPEIPFHPGRLDKVEPPPEGRLPQATKGVDHLRDVFGRMGLNDKDIVALSGGHTLGRCHKERSGFEGAWTPNPLIFDNSYFKEILSGEKEGLLQLPTDKALLDDPLFLPFVEKYAADEDAFFEDYTEAHLKLSELGFADKE | 0 |
185 | 74,523 | UN | 74,523 | P0DPE1 | [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 | MACLGPSAQVPELPEKNCGYREVQYWDQRYQGAADSAPYEWFGDFSCFRDLLEPELRPLDRILVLGCGNSALSYEIFLGGFPDVTSVDYSSVVVAAMRARYAHVPTLRWETMDVRALGFPSGSFDVVLEKGTLDALLTGEQDPWTVSSEGVHTVDQVLNEVSRVLVPAGRFISLTSAAPHFRTRHYAQAHYGWSLRHATYGNGFQFHFYLMQKGKELSVAQLAVGAQILSPPRPPTPSCFLQDSDHEDFLSAIQL | 0 |
186 | 77,955 | UN | 77,955 | Q9XIG1 | [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@... | MASNVFDHPLQELEGEDNGVKSEKASLLETSGSVDTTPEDSGHRSSDGHRGLDHCETAPVGLYGDMLINDSEIQYSRSLTEKGSPAIHNLKLDRLSEQEKQKLIVELVRIQNDGTVEVIDNGTPVSELWEFEPTKGQSTITYEKSLTESFRSIPRLKIAILVVGTRGDVQPFLAMAKRLQEFGHRVRLATHANFRSFVRAAGVEFYPLGGDPRELAAYMARNKGLIPSGPSEISKQRKQLKAIIESLLPACIEPDLETATSFRAQAIIANPPAYGHVHVAEALGVPIHIFFTMPWTPTNEFPHPLARVPQSAAYWLSYIV... | 0 |
187 | 80,851 | UN | 80,851 | Q84UB4 | 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 | MEVVEVLHMNGGNGDSSYANNSLVQQKVILMTKPITEQAMIDLYSSLFPETLCIADLGCSLGANTFLVVSQLVKIVEKERKKHGFKSPEFYFHFNDLPGNDFNTLFQSLGAFQEDLRKHIGESFGPCFFSGVPGSFYTRLFPSKSLHFVYSSYSLMWLSQVPNGIENNKGNIYMARTSPLSVIKAYYKQYEIDFSNFLKYRSEELMKGGKMVLTLLGRESEDPTSKECCYIWELLAMALNKLVEEGLIKEEKVDAFNIPQYTPSPAEVKYIVEKEGSFTINRLETSRVHWNASNNEKNGGYNVSRCMRAVAEPLLVSHFD... | 0 |
188 | 79,055 | UN | 79,055 | Q93SN8 | 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 | MFESLKNFVKTNIEDLDGKELEISKEFKEHHNKDSKYIIKNWIFESQQYRKWRITKLDGGDKLQVFNTVAYPNFKSEFPILGADILWFGTSQKLLAIFDYQPLIQEKKYLQKYCSSLDFIKNQYSVFDNHKMKNIYDSKKYFSPWVMICRGNKLNLDRDLNNIFCSFVSNYLTINKLHQNNQFLDLEQIKNNQIDYDKYSAEKDPADKLFKTFFGETWTENFINNFLFTLNHNPLK | 0 |
189 | 77,179 | UN | 77,179 | Q9LKC0 | [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 | MENMFRLMGSEDSSDRRRCIWVNGPVIVGAGPSGLATAACLREEGVPFVVLERADCIASLWQKRTYDRIKLHLPKKVCQLPKMPFPEDYPEYPTKRQFIEYLESYANKFEITPQFNECVQSARYDETSGLWRIKTTSSSSSGSEMEYICRWLVVATGENAEKVVPEIDGLTTEFEGEVIHSCEYKSGEKYRGKSVLVVGCGNSGMEVSLDLANHNANASMVVRSSVHVLPREILGKSSFEISMMLMKWFPLWLVDKILLILAWLILGNLTKYGLKRPTMGPMELKIVSGKTPVLDIGAMEKIKSGEVEIVPGIKRFSRSH... | 0 |
190 | 77,183 | UN | 77,183 | P00352 | 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 | MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFV... | 0 |
191 | 49,412 | UN | 49,412 | Q8HYJ5 | C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3/C=N\C4=C3N=C(N)NC4=O)[C@H](O)[C@@H]2O)[C@@H](O)C[C@@H]1O.CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O>>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)C[C@@H]1O... | 2.4.1.341 | CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.C[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)C[C@@H]1O>>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)C[C@@H]1O.Nc1nc... | MDPLGAAKTQWPWRRCLAALLFQLLVAVCFFSYLRVSRDDATGSPRPGLMAVEPVTGAPGGSSRQDTTPTRHTLLILLWTWPFHIPVALSRCSEMAPGTADCHITADRKVYPQADAVIVHHWDIMSNPKSRLPPSPRPQGQRWIWFSLEPPPNCQHLEALDGYFNLTMSYRSDSDIFTPYGWLEPWSGQPAHPPLNLSAKTELVAWAVSNWKPDSARVHYYQSLQAHLKVDVYGRSHKPLPKGTMMETLSRYKFYLAFENSLHPDYITEKLWRNALEAWAVPVVLGPSRSNYERFLPPDPFIHVDDFQSPKDLARYLQEL... | 0 |
192 | 68,808 | UN | 68,808 | B1LHA4 | OC[C@H]1O[C@H](OC[C@H]2OC(O)(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)(CO)[C@@H](O)[C@@H]1O | 3.2.1.219 | O.OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O>>OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | MKSPTPSRPQKMALIPACIFLCFAALSVQAEETSVTPQPPDILLGPLFNDVQNAKLFPDQKTFADAVPNSDPLMILADYRMQQNQSGFDLRHFVNVNFTLPKEGEKYVPPEGQSLREHIDGLWPVLTRATENTEKWDSLLPLPEPYVVPGGRFREVYYWDSYFTMLGLAESGHWDKVADMVANFAHEIDTYGHIPNGNRSYYLSRSQPPFFALMVELLAQHEGDAALKQYLPQMQKEYAYWMDGVENLQAGQQEKRVVKLQDGTLLNRYWDDRDTPRPESWVEDIATAKSNPNRPATEIYRDLRSAAASGWDFSSRWMDN... | 0 |
193 | 78,775 | UN | 78,775 | Q96323 | 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>>O=C1C(O)=CO[C@H](CO)[C@H]1O.O=C1C=C(C2=CC=C(O)C=C2)OC2=C1C(O)=CC([O-])=C2 | null | O=C1[C@@H](O)[C@H](c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)O[C@H](CO)[C@H]1O>>O=C1C(O)=CO[C@H](CO)[C@H]1O.O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | MVAVERVESLAKSGIISIPKEYIRPKEELESINDVFLEEKKEDGPQVPTIDLKNIESDDEKIRENCIEELKKASLDWGVMHLINHGIPADLMERVKKAGEEFFSLSVEEKEKYANDQATGKIQGYGSKLANNASGQLEWEDYFFHLAYPEEKRDLSIWPKTPSDYIEATSEYAKCLRLLATKVFKALSVGLGLEPDRLEKEVGGLEELLLQMKINYYPKCPQPELALGVEAHTDVSALTFILHNMVPGLQLFYEGKWVTAKCVPDSIVMHIGDTLEILSNGKYKSILHRGLVNKEKVRISWAVFCEPPKDKIVLKPLPEM... | 0 |
194 | 46,572 | UN | 46,572 | P19099 | *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 | MALRAKAEVCVAAPWLSLQRARALGTRAARAPRTVLPFEAMPQHPGNRWLRLLQIWREQGYEHLHLEMHQTFQELGPIFRYNLGGPRMVCVMLPEDVEKLQQVDSLHPCRMILEPWVAYRQHRGHKCGVFLLNGPEWRFNRLRLNPDVLSPKAVQRFLPMVDAVARDFSQALKKKVLQNARGSLTLDVQPSIFHYTIEASNLALFGERLGLVGHSPSSASLNFLHALEVMFKSTVQLMFMPRSLSRWISPKVWKEHFEAWDCIFQYGDNCIQKIYQELAFNRPQHYTGIVAELLLKAELSLEAIKANSMELTAGSVDTTA... | 0 |
195 | 69,252 | UN | 69,252 | Q8RY71 | C=CC/C([S-])=N/OS(=O)(=O)[O-]>>N#CCC1CS1.O=S(=O)([O-])[O-] | 4.8.1.8 | C=CC/C(S)=N/OS(=O)(=O)O>>N#CCC1CS1.O=S(=O)(O)O | MAPTLQGQWIKVGQKGGTGPGPRSSHGIAAVGDKLYSFGGELTPNKHIDKDLYVFDFNTQTWSIAQPKGDAPTVSCLGVRMVAVGTKIYIFGGRDENRNFENFRSYDTVTSEWTFLTKLDEVGGPEARTFHSMASDENHVYVFGGVSKGGTMNTPTRFRTIEAYNIADGKWAQLPDPGDNFEKRGGAGFAVVQGKIWVVYGFATSIVPGGKDDYESNAVQFYDPASKKWTEVETTGAKPSARSVFAHAVVGKYIIIFAGEVWPDLNGHYGPGTLSNEGYALDTETLVWEKLGEEGAPAIPRGWTAYTAATVDGKNGLLMH... | 0 |
196 | 65,776 | UN | 65,776 | E3VWJ9 | CC1=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(Cl)=C(C)C=C1.[H]C([H])=O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1.[H]O[H] | null | Cc1ccc(NC(=O)N(C)C)cc1Cl.O=O.S1[Fe]S[Fe+]1.S1[Fe]S[Fe+]1>>C=O.CNC(=O)Nc1ccc(C)c(Cl)c1.O.S1[Fe+]S[Fe+]1.S1[Fe+]S[Fe+]1 | MNELPRLPFDNPAILGIAPQMRALQKEGPIVRVRTAGEDAWLITRYDEVKALLSDRRLGLSDPKPERAAKSTARITMMALMAGDDYDREATEHPQMRELLVPRFSTRRMRVMKARIEQHVDELLDQLAASVAPVDLHRALSFPLPTMVVCDLLGVPLADRERIGQWARGTFDQSDSLHSVNTFQQVVDYMMELVQRKRTEPGDDILSELIAEKDGTLSDEYIAHLGCAVLLFGYETTIVRIDMGVLLMLRNPAQRALLAENPALAPAAVEEILRLAVGGKGSNALIPRYAHSDITVGETVIRTGDAVMLAIGAANIDGHA... | 0 |
197 | 79,175 | UN | 79,175 | Q1KLK0 | 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 | MDGTTTTLPLAGIRVIDAATVIAAPFCATLLGEFGADVLKVEHPIGGDALRRFGTPTARGDTLTWLSESRNKRSVTLNLQHPEGARVFKELIAHSDVLCENFRPGTLEKWGLGWDVLSKINPRLIMLRVTGYGQTGPYRDRPGFARIAHAVGGIAYLAGMPKGTPVTPGSTTLADYMTGLYGCIGVLLALRHREQTGRGQYIDAALYESVFRCSDELVPAYGMYRKVRERHGSHYNEFACPHGHFQTKDGKWVAISCATDKLFARLANAMGRPELASSSVYGDQKVRLAHASDVNEIVRDWCSSLTRAEVLERCYATATP... | 0 |
198 | 78,495 | UN | 78,495 | Q6D7Q9 | 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... | MRDFLHSQQQQQRYGIRRLLVLSGESSWCEEQAMVLSSQSAGDWLWVSEHAPDSVASLPASRVRTLLGREFHHAVFDARSGVDVEALAMLSGTLRAGSWLIMLVPSWQVWSTLPDEDSLRWSEHAQPIATPHFIQHFQRQLLADDDVVLWQQGQPLVIQPLAVRSDWQPAQGEPTARQQQILHELSAAESGVFVITAPRGRGKSTLAGMLTQRSRGTCWITAPSRSATDILQQYARSDAPFWAPDALLAYCRLHGAPDVDWLLIDEVAAIPSSVLTALLPYFPRILMTTTVQGYEGTGRGFLLKFCAALPQCRVFSLDDP... | 0 |
199 | 79,531 | UN | 79,531 | Q8NYI0 | O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([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.[H+]>>NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@@H](O)[C@H]2O)C=C1.O=P([O-])([O-])OP(=O)([O-])O | null | 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.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O>>Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@@H](O)[C@H]2O)c(=O)n1.O=P(O)(O)OP(=O)(O)O | MIYAGILAGGIGSRMGNVPLPKQFLDIDNKPILIHTIEKFILVSEFNEIIIATPAQWISHTQDILKKYNITDQRVKVVAGGTDRNETIMNIIDYIRNVNGINNDDVIVTHDAVRPFLTQRIIKENIEVAEKYGAVDTVIEAIDTIVMSKDKQNIHSIPVRNEMYQGQTPQSFNIKLLQDSYRALSSAQKEILSDACKIIVESGHPVKLVRGELYNIKVTTPYDLKVANAIIQGDIADD | 0 |
200 | 74,155 | UN | 74,155 | Q06069 | [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[NH2+]CC(=O)[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.[H]C([H])=O.[NH3+]CC(=O)[O-].[H+].[H+] | 1.5.7.3 | CNCC(=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.NCC(=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 | MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQITESDPPDHRKRRSLLAAAFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMS... | 0 |
201 | 75,907 | UN | 75,907 | O04160 | [H][C@]1([C@@H](O)CO)O[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.*N[C@@H](CO)C(*)=O>>*N[C@@H](CO[C@H]1O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C(*)=O.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H+] | null | *N[C@@H](CO)C(*)=O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O>>*N[C@@H](CO[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C(*)=O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | MNVMRRLKSIASGRTSISSDPGVDSSLKRPKLDQDNDNLSSRGDDPMQVDQSTDMVVVSQDTVAGTSNVPPPPDQLPEVMNDMRLREDEPHANRGEEDKDMEPPIVNGCGTETGQVITTTVGGRDGKPKQTISYMAQRVVGTGSFGVVFQAKCLETGEQVAIKKVLQDKRYKNRELQIMRLQDHPNVVRLRHSFFSTTDKDELYLNLVLEFVPETVYRALKHYTKMNQHMPIILVQLYTYQICRALNYLHRVVGVCHRDIKPQNLLVNTHTHQLKICDFGSAKMLVPGEPNISYICSRYYRAPELIFGATEYTNAIDMWS... | 0 |
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