SMIRKS
[C:49]([C:50]([C:51]([C:52]([C:53]([C:54]([C:55]([C:56]([C:57](=[C:58]([C:59]([C:60]([C:61]([C:62]([C:63]([C:64]([C:65]([C:66]([C:67]([C:68]([C:69]([C:70]([C:71]([C:72](=[O:73])[O:74][H:142])([H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([H:155])[H:156])([H:157])[H:158])([H:159])[H:160])([H:161])[H:162])([H:163])[H:164])([H:165])[H:166])([H:167])[H:168])[H:169])[H:170])([H:171])[H:172])([H:173])[H:174])([H:175])[H:176])([H:177])[H:178])([H:179])[H:180])([H:181])[H:182])([H:183])[H:184])([H:185])([H:186])[H:187].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:90]([O:89][C:88]([C@@:87]1([H:197])[O:86][C@:85]([N:84]2:[C:80]3:[N:79]:[C:78]([H:188]):[N:77]:[C:76]([N:75]([H:202])[H:203]):[C:81]:3:[N:82]:[C:83]:2[H:189])([H:190])[C@@:104]([O:105][H:200])([H:201])[C@@:102]1([O:103][H:198])[H:199])([H:195])[H:196])(=[O:91])[O:92][H:191]>>[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S[C:72]([C:71]([C:70]([C:69]([C:68]([C:67]([C:66]([C:65]([C:64]([C:63]([C:62]([C:61]([C:60]([C:59]([C:58](=[C:57]([C:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:185])([H:186])[H:187])([H:183])[H:184])([H:181])[H:182])([H:179])[H:180])([H:177])[H:178])([H:175])[H:176])([H:173])[H:174])([H:171])[H:172])[H:170])[H:169])([H:167])[H:168])([H:165])[H:166])([H:163])[H:164])([H:161])[H:162])([H:159])[H:160])([H:157])[H:158])([H:155])[H:156])([H:153])[H:154])([H:151])[H:152])([H:149])[H:150])([H:147])[H:148])([H:145])[H:146])([H:143])[H:144])=[O:73])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[O:74]([P:90]([O:89][C:88]([C@@:87]1([H:197])[O:86][C@:85]([N:84]2:[C:80]3:[N:79]:[C:78]([H:188]):[N:77]:[C:76]([N:75]([H:202])[H:203]):[C:81]:3:[N:82]:[C:83]:2[H:189])([H:190])[C@@:104]([O:105][H:200])([H:201])[C@@:102]1([O:103][H:198])[H:199])([H:195])[H:196])(=[O:91])[O:92][H:191])[H:142]
Derived Operators
EVODEX.1-F118 - Elemental Balance
| P | 1 |
| O | 9 |
| C | 21 |
| S | 1 |
| N | 7 |
| H | 32 |
EVODEX.1-M43 - Mass Difference
589.1722599999999
EVODEX.1-E742 - Reaction Operator E
[#6:78](-[#6@:50])(=[#8:79])-[#8:80]-[H:189].([#8:95]-[#15:96](=[#8:97])(-[#8:98])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:109]-[#6@@:108](-[#6@@:93])(-[H:205])-[#6@:110](-[#6@:91])(-[#8:111])-[H:207])>>[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[#6@@](-[#8]-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](-[#6](=[#8])-[#7](-[#6](-[#6](-[#16]-[#6:78](-[#6@:50])=[#8:79])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].([#8:80](-[#15:96](-[#8:95])(=[#8:97])-[#8:98])-[H:189].[#8:111]-[#6@:110](-[#6@:91])(-[H:207])-[#6@@:108](-[#6@@:93])(-[#8:109])-[H:205])
EVODEX.1-C95 - Reaction Operator C
[#6:56]-[#8:58].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:74]>>[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:56])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#8:58]-[#15:74]
EVODEX.1-N29 - Reaction Operator N
[#6:55]-[#6:56](=[#8:57])-[#8:58]-[H:132].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76]>>[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:56](-[#6:55])=[#8:57])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#8:58](-[#15:74](-[#8:73])(=[#8:75])-[#8:76])-[H:132]
EVODEX.1-Em46 - Reaction Operator Em
[#15]-[#8]-[#15:68](-[#8:67])(=[#8:69])-[#8:70].[#6:84]-[#6:86](=[#8:87])-[#8:88]>>[#6]-[#16]-[#6:86](-[#6:84])=[#8:87].[#8:67]-[#15:68](=[#8:69])(-[#8:70])-[#8:88]
EVODEX.1-Nm38 - Reaction Operator Nm
[#15]-[#8]-[#15:68](-[#8:67])(=[#8:69])-[#8:70].[#6:84]-[#6:86](=[#8:87])-[#8:88]>>[#6]-[#16]-[#6:86](-[#6:84])=[#8:87].[#8:67]-[#15:68](=[#8:69])(-[#8:70])-[#8:88]
Source Full Reactions
EVODEX.1-R7412
[H][S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:139])([H:140])[H:141])([C:3]([H:106])([H:107])[H:108])[C:4]([O:5][P:6](=[O:7])([O:8][H:109])[O:9][P:10](=[O:11])([O:12][H:110])[O:13][C:14]([C@@:15]1([H:111])[O:16][C@:17]([N:18]2:[C:19]([H:112]):[N:20]:[C:21]3:[C:22]([N:23]([H:113])[H:114]):[N:24]:[C:25]([H:115]):[N:26]:[C:27]:2:3)([H:116])[C@@:28]([O:29][H:117])([H:118])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:119])[O:35][H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([O:37][H:126])[H:138])=[O:39])[H:137])([H:135])[H:136])([H:133])[H:134])=[O:44])[H:132])([H:130])[H:131])([H:128])[H:129].[C:49]([C:50]([C:51]([C:52]([C:53]([C:54]([C:55]([C:56]([C:57](=[C:58]([C:59]([C:60]([C:61]([C:62]([C:63]([C:64]([C:65]([C:66]([C:67]([C:68]([C:69]([C:70]([C:71]([C:72](=[O:73])[O:74][H:142])([H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([H:155])[H:156])([H:157])[H:158])([H:159])[H:160])([H:161])[H:162])([H:163])[H:164])([H:165])[H:166])([H:167])[H:168])[H:169])[H:170])([H:171])[H:172])([H:173])[H:174])([H:175])[H:176])([H:177])[H:178])([H:179])[H:180])([H:181])[H:182])([H:183])[H:184])([H:185])([H:186])[H:187].[N:75]([C:76]1:[N:77]:[C:78]([H:188]):[N:79]:[C:80]2:[C:81]:1:[N:82]:[C:83]([H:189]):[N:84]:2[C@:85]1([H:190])[O:86][C@@:87]([C:88]([O:89][P:90](=[O:91])([O:92][H:191])[O:93][P:94](=[O:95])([O:96][H:192])[O:97][P:98](=[O:99])([O:100][H:193])[O:101][H:194])([H:195])[H:196])([H:197])[C@:102]([O:103][H:198])([H:199])[C@:104]1([O:105][H:200])[H:201])([H:202])[H:203]>>[C:1]([C:2]([C:3]([H:106])([H:107])[H:108])([C:4]([O:5][P:6](=[O:7])([O:8][H:109])[O:9][P:10](=[O:11])([O:12][H:110])[O:13][C:14]([C@@:15]1([H:111])[O:16][C@:17]([N:18]2:[C:19]([H:112]):[N:20]:[C:21]3:[C:22]([N:23]([H:113])[H:114]):[N:24]:[C:25]([H:115]):[N:26]:[C:27]:2:3)([H:116])[C@@:28]([O:29][H:117])([H:118])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:119])[O:35][H:120])[H:121])([H:122])[H:123])([H:124])[H:125])[C@@:36]([O:37][H:126])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:72]([C:71]([C:70]([C:69]([C:68]([C:67]([C:66]([C:65]([C:64]([C:63]([C:62]([C:61]([C:60]([C:59]([C:58](=[C:57]([C:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:185])([H:186])[H:187])([H:183])[H:184])([H:181])[H:182])([H:179])[H:180])([H:177])[H:178])([H:175])[H:176])([H:173])[H:174])([H:171])[H:172])[H:170])[H:169])([H:167])[H:168])([H:165])[H:166])([H:163])[H:164])([H:161])[H:162])([H:159])[H:160])([H:157])[H:158])([H:155])[H:156])([H:153])[H:154])([H:151])[H:152])([H:149])[H:150])([H:147])[H:148])([H:145])[H:146])([H:143])[H:144])=[O:73])([H:128])[H:129])([H:130])[H:131])[H:132])([H:133])[H:134])([H:135])[H:136])[H:137])[H:138])([H:139])([H:140])[H:141].[O:74]([P:90]([O:89][C:88]([C@@:87]1([H:197])[O:86][C@:85]([N:84]2:[C:80]3:[N:79]:[C:78]([H:188]):[N:77]:[C:76]([N:75]([H:202])[H:203]):[C:81]:3:[N:82]:[C:83]:2[H:189])([H:190])[C@@:104]([O:105][H:200])([H:201])[C@@:102]1([O:103][H:198])[H:199])([H:195])[H:196])(=[O:91])[O:92][H:191])[H:142].[H][O:93][P:94](=[O:95])([O:96][H:192])[O:97][P:98](=[O:99])([O:100][H:193])[O:101][H:194]