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 |
|---|---|---|---|---|---|---|---|---|---|
15,910 | 42,352 | UN | 42,352 | A1YJE3 | [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 | MLSPIEAIVGLVTFTFLFYFLWTKKSQKPSKPLPPKIPGGWPVIGHLFHFNDDGDDRPLARKLGDLADKYGPVFTFRLGLPLVLVVSSYEAVKDCFSTNDAIFSNRPAFLYGDYLGYNNAMLFLANYGPYWRKNRKLVIQEVLSASRLEKFKHVRFARIQASIKNLYTRIDGNSSTINLTDWLEELNFGLIVKMIAGKNYESGKGDEQVERFKKAFKDFMILSMEFVLWDAFPIPLFKWVDFQGHVKAMKRTFKDIDSVFQNWLEEHINKREKMEVNAEGNEQDFIDVVLSKMSNEYLGEGYSRDTVIKATVFSLVLDAA... | 0 |
15,911 | 75,907 | UN | 75,907 | P0C0K3 | [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 | MNNSAFTFQTLHPDTIMDALFEHGIRVDSGLTPLNSYENRVYQFQDEDRRRFVVKFYRPERWTADQILEEHQFALQLVNDEVPVAAPVAFNGQTLLNHQGFYFAVFPSVGGRQFEADNIDQMEAVGRYLGRMHQTGRKQLFIHRPTIGLNEYLIEPRKLFEDATLIPSGLKAAFLKATDELIAAVTAHWREDFTVLRLHGDCHAGNILWRDGPMFVDLDDARNGPAVQDLWMLLNGDKAEQRMQLETIIEAYEEFSEFDTAEIGLIEPLRAMRLVYYLAWLMRRWADPAFPKNFPWLTGEDYWLRQTATFIEQAKVLQEP... | 0 |
15,912 | 79,219 | UN | 79,219 | O04395 | 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 | QVPVVDLSCPDEELVARTVVKASEDWGVFQVVNHGIPTELIQRLQKVGREFFELPEAEKRSCAREAGSVEGYGRRIELDIKKRKGIVDQIYLSTWPPSSVNYRYWPKSPPDYREVNEEYARHVKTLSEKIMEWLSEGLGLGREAIKEVNGCWYVMNINHYPPYPHSDSFNGLEPHTDINGLTLIITNEIPGLQVFKDDHWIEVEYIPSAIIVNIGDQIMMLSNGKYKNVLHKTTVDKEKTRMSWPVLVSPTYDMVVGPLPELTSEDDPPKFKPIAYKDYVHNKITFLKNKS | 0 |
15,913 | 74,107 | UN | 74,107 | P30437 | C[C@H]1CCCC2=CCC(C(C)(C)O)C[C@]21C.CC1=C(C)C=C2C(=C1)NC1=C(NC(=O)NC1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].O=O>>C[C@H]1CCCC2=CC=CC[C@]21C.CC(C)=O.CC1=C(C)C=C2C(=C1)/N=C1/C(=O)[N-]C(=O)N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].[H]O[H].[H]O[H].[H+] | null | C[C@H]1CCCC2=CCC(C(C)(C)O)C[C@]21C.Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2.O=O>>CC(C)=O.C[C@H]1CCCC2=CC=CC[C@]21C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.O.O | MAWFLCMCVFSVVGLGLLLLQVKLRRSLETRGGPPSLPVFPLIGSLLSLRSNQAPHVLFQKLQQKYGHTYSLMMGPHTVILVNHHQHAKEVLLKKGKIFAGRPRTVTTDLLTRDGKDIAFADYGATWRFHRKTVHGALCMFGEGSASIEKIICREALSLCDTLRESGSASLDLSPELTRAVTNVVCSLCFSSSYCRGDPEFEAMLQFSQGIVDTVAKDSLVDIFPWLQVFPNADLRLLKQCVSIRDKLLQKKYEEHKSDYSDHEQRDLLDALLRAKRSAENNNTAEITMETVGLSEDHLLMTVGDIFGAGVETTSTVLKW... | 0 |
15,914 | 76,447 | UN | 76,447 | Q9KY07 | [NH3+][C@@H](CC(=O)[O-])C(=O)[O-].CSCC[C@H]([NH3+])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>>CSCC[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.O=P([O-])([O-])O.[H+] | null | CSCC[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>CSCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=P(O)(O)O | MRTVGVEEELLLVDPATGEPRALSAAVLARAFLDDSEQDVFEKELHEQMLEFATHPQADMERLHAEIVRCREEAGRHAGGIGCAVAALATSPLPVTPSIGVNRRYEWMAEQYGVVVHEQLVLGCHVHVSVDSDEEGVAVIDRVRPWLPVLAALSANSPFWQGRDSSYSSYRSRVWQRWPSAGPTELFGSAERYHRRVADMLATGTVLDDGMVYFDVRLSQRYPTVEFRVADVCLDASTAVVLAALARALVDTAAREWRAGAEPAEHSVSLLRLAAWRAARSGLTSELLHPATMRRMPAESVVRDLLEHAGEALAAAGDLE... | 0 |
15,915 | 69,412 | UN | 69,412 | O04922 | CC(C)(C)OO.[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-].[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]>>CC(C)(C)O.[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-].[H]O[H] | null | CC(C)(C)OO.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O>>CC(C)(C)O.N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O.O | MADESPKSIYDFTVKDIGGNDVSLDQYKGKTLLVVNVASKCGLTDANYKELNVLYEKYKEQGLEILAFPCNQFLGQEPGNNEEIQQTVCTRFKAEFPIFDKVDVNGKNTAPLYKYLKAEKGGLLIDAIKWNFTKFLVSPDGKVLQRYSPRTSPLQFEKDIQTALGQASS | 0 |
15,916 | 81,407 | UN | 81,407 | Q6G754 | 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 | MVEQIKDKLGRPIRDLRLSVTDRCNFRCDYCMPKEVFGDDFVFLPKNELLTFDEMARIAKVYAELGVKKIRITGGEPLMRRDLDVLIAKLNQIDGIEDIGLTTNGLLLKKHGQKLYDAGLRRINVSLDAIDDTLFQSINNRNIKATTILEQIDYATSIGLNVKVNVVIQKGINDDQIIPMLEYFKDKHIEIRFIEFMDVGNDNGWDFSKVVTKDEMLTMIEQHFEIDPVEPKYFGEVAKYYRHKDNGVQFGLITSVSQSFCSTCTRARLSSDGKFYGCLFATVDGFNVKAFIRSGVTDEELKEQFKALWQIRDDRYSDER... | 0 |
15,917 | 80,203 | UN | 80,203 | G8XQX1 | O=C([O-])C1=CC=C(NO)C=C1.[H]O[H].[H+]>>O=C([O-])C1=CC(O)=C(O)C=C1.[H][N+]([H])([H])[H] | null | O.O=C(O)c1ccc(NO)cc1>>N.O=C(O)c1ccc(O)c(O)c1 | MNVFFMFSLLFLATLGSCADDKNPLEECFREDDYEEFLEIAKNGLKKTSNPKHIVIVGAGMSGLSAAYVLAGAGHKVTVLEASERPGGRVRTHRNVKEGWYANLGPMRVPEKHRIIREYIRKFGLKLNEFVQETENGWYFIKNIRKRVGEVKKDPGLLKYPVKPSEAGKSAGQLYQESLGKAVEELKRTNCSYILNKYDTYSTKEYLIKEGNLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVGGMDQLPTSMYRAIEESVHFKARVIKIQQNAEKVTVTYQTTQKNLLLETADYVIVCTTSRAARRI... | 0 |
15,918 | 81,367 | UN | 81,367 | P20456 | [H][C@]1(COP(=O)([O-])[O-])O[C@@]([H])(N2C=NC3=C(N)N=CN=C32)[C@@H]1CO.[H]O[H]>>[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(N)N=CN=C32)[C@@H]1CO.O=P([O-])([O-])O | 3.1.3.112 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]1CO.O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]1CO.O=P(O)(O)O | MADPWQECMDYAVTLAGQAGEVVREALKNEMNIMVKSSPADLVTATDQKVEKMLITSIKEKYPSHSFIGEESVAAGEKSILTDNPTWIIDPIDGTTNFVHGFPFVAVSIGFVVNKKMEFGIVYSCLEDKMYTGRKGKGAFCNGQKLQVSHQEDITKSLLVTELGSSRTPETVRIILSNIERLLCLPIHGIRGVGTAALNMCLVAAGAADAYYEMGIHCWDVAGAGIIVTEAGGVLLDVTGGPFDLMSRRVIASSNKTLAERIAKEIQIIPLQRDDED | 0 |
15,919 | 80,951 | UN | 80,951 | Q3YY21 | [1*][C@@H](O)CC(=O)NCC(=O)[O-].*N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(*)=O)C(*)=O>>[1*][C@H](CC(=O)NCC(=O)[O-])OC([2*])=O.*N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)C(*)=O | null | *N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(*)=O)C(*)=O.[1*][C@@H](O)CC(=O)NCC(=O)O>>*N[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)C(*)=O.[1*][C@H](CC(=O)NCC(=O)O)OC([2*])=O | MLFSFFRNLCRVLYRVRVTGDTQALKGERVLITPNHVSFIDGILLGLFLPVRPVFAVYTSISQQWYMRWLKSFIDFVPLDPTQPMAIKHLVRLVEQGRPVVIFPEGRITTTGSLMKIYDGAGFVAAKSGATVIPVRIEGAELTHFSRLKGLVKRRLFPQITLHILPPTQVEMPDAPRARDRRKIAGEMLHQIMMEARMAVRPRETLYESLLSAMYRFGAGKKCVEDVNFTPDSYRKLLTKTLFVGRILEKYSVEGERIGLMLPNAGISAAVIFGAIARRRIPAMMNYTAGVKGLTSAITAAEIKTIFTSRQFLDKGKLWH... | 0 |
15,920 | 76,423 | UN | 76,423 | B1B5P4 | CCCC[C@H](O)C1=C(CO)C(O)=CC=C1.CC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-]>>CCCC[C@H](O)C1=C(CO)C(O)=C(CC=C(C)C)C=C1.O=P([O-])([O-])OP(=O)([O-])O | null | CC(C)=CCOP(=O)(O)OP(=O)(O)O.CCCC[C@H](O)c1cccc(O)c1CO>>CCCC[C@H](O)c1ccc(CC=C(C)C)c(O)c1CO.O=P(O)(O)OP(=O)(O)O | MGFVLPASFPGASSITTGGSCLRSKQYAKNYYASSYVTTLWHKKGKIQKEYCAVIFSRHNLKQHYKVNEGGSTSKECEKKYVVNAISEQSFEYEPQARDPKNIWGSVNDALDTFYKFCRPYAIFSVVLGATFKSLVAVERLSDLSLAFFIGWLQVVVAVICIHIFDVGLNQLCDIEIDKINKPDLPLASGNLSFRNVVIITASSLILGLGFAWIVGSWPLFWTVFICCMFAAAYNVDLPLLRWKKYPVLTAISFIANVAVTRSLGFFLHMQTCVFKRPTTFPRPLIFCTAIVSIYAIVIALFKDIPDMEGDEKFGIQSLS... | 0 |
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