SMIRKS
[C:49]([C:50]([C:51]([C:52]([C:53]([C:54]([C:55](=[O:56])[O:57][H:125])([H:126])[H:127])([H:128])[H:129])([H:130])[H:131])([H:132])[H:133])([H:134])[H:135])([H:136])([H:137])[H:138].[H]OP(=O)(O[H])O[P:77]([O:76][P:73]([O:72][C:71]([C@@:70]1([H:148])[O:69][C@:68]([N:67]2:[C:63]3:[N:62]:[C:61]([H:139]):[N:60]:[C:59]([N:58]([H:153])[H:154]):[C:64]:3:[N:65]:[C:66]:2[H:140])([H:141])[C@@:87]([O:88][H:151])([H:152])[C@@:85]1([O:86][H:149])[H:150])([H:146])[H:147])(=[O:74])[O:75][H:142])(=[O:78])[O:79][H:143]>>[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:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:136])([H:137])[H:138])([H:134])[H:135])([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:126])[H:127])=[O:56])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[O:57]([P:77]([O:76][P:73]([O:72][C:71]([C@@:70]1([H:148])[O:69][C@:68]([N:67]2:[C:63]3:[N:62]:[C:61]([H:139]):[N:60]:[C:59]([N:58]([H:153])[H:154]):[C:64]:3:[N:65]:[C:66]:2[H:140])([H:141])[C@@:87]([O:88][H:151])([H:152])[C@@:85]1([O:86][H:149])[H:150])([H:146])[H:147])(=[O:74])[O:75][H:142])(=[O:78])[O:79][H:143])[H:125]
Derived Operators
EVODEX.1-F342 - Elemental Balance
| P | 2 |
| O | 12 |
| C | 21 |
| S | 1 |
| N | 7 |
| H | 33 |
EVODEX.1-M149 - Mass Difference
669.1385899999999
EVODEX.1-E1130 - Reaction Operator E
[#6:4]-[#6:5](=[#8:6])-[#8:7]-[H:130].([#8:78]-[#15:79](=[#8:80])(-[#8:81])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:88]-[#6@@:87](-[#6@@:72])(-[H:150])-[#6@:89](-[#6@:70])(-[#8:90])-[H:152])>>[#6:4]-[#6:5](=[#8:6])-[#16]-[#6](-[#6](-[#7](-[#6](-[#6](-[#6](-[#7](-[#6](-[#6@@](-[#6](-[#6](-[H])(-[H])-[H])(-[#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])(-[#8]-[H])-[H])=[#8])-[H])(-[H])-[H])(-[H])-[H])=[#8])-[H])(-[H])-[H])(-[H])-[H].([#8:7](-[#15:79](-[#8:78])(=[#8:80])-[#8:81])-[H:130].[#8:90]-[#6@:89](-[#6@:70])(-[H:152])-[#6@@:87](-[#6@@:72])(-[#8:88])-[H:150])
EVODEX.1-C774 - Reaction Operator C
[#6:53]-[#8:55].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:75]>>[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]-[#6:53])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#8:55]-[#15:75]
EVODEX.1-N985 - Reaction Operator N
[#6:52]-[#6:53](=[#8:54])-[#8:55]-[H:123].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:75](-[#8:74])(=[#8:76])-[#8:77]>>[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]-[#6:53](-[#6:52])=[#8:54])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#8:55](-[#15:75](-[#8:74])(=[#8:76])-[#8:77])-[H:123]
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-R7287
[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:122])([H:123])[H:124])([C:3]([H:89])([H:90])[H:91])[C:4]([O:5][P:6](=[O:7])([O:8][H:92])[O:9][P:10](=[O:11])([O:12][H:93])[O:13][C:14]([C@@:15]1([H:94])[O:16][C@:17]([N:18]2:[C:19]([H:95]):[N:20]:[C:21]3:[C:22]([N:23]([H:96])[H:97]):[N:24]:[C:25]([H:98]):[N:26]:[C:27]:2:3)([H:99])[C@@:28]([O:29][H:100])([H:101])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:102])[O:35][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])([O:37][H:109])[H:121])=[O:39])[H:120])([H:118])[H:119])([H:116])[H:117])=[O:44])[H:115])([H:113])[H:114])([H:111])[H:112].[C:49]([C:50]([C:51]([C:52]([C:53]([C:54]([C:55](=[O:56])[O:57][H:125])([H:126])[H:127])([H:128])[H:129])([H:130])[H:131])([H:132])[H:133])([H:134])[H:135])([H:136])([H:137])[H:138].[N:58]([C:59]1:[N:60]:[C:61]([H:139]):[N:62]:[C:63]2:[C:64]:1:[N:65]:[C:66]([H:140]):[N:67]:2[C@:68]1([H:141])[O:69][C@@:70]([C:71]([O:72][P:73](=[O:74])([O:75][H:142])[O:76][P:77](=[O:78])([O:79][H:143])[O:80][P:81](=[O:82])([O:83][H:144])[O:84][H:145])([H:146])[H:147])([H:148])[C@:85]([O:86][H:149])([H:150])[C@:87]1([O:88][H:151])[H:152])([H:153])[H:154]>>[C:1]([C:2]([C:3]([H:89])([H:90])[H:91])([C:4]([O:5][P:6](=[O:7])([O:8][H:92])[O:9][P:10](=[O:11])([O:12][H:93])[O:13][C:14]([C@@:15]1([H:94])[O:16][C@:17]([N:18]2:[C:19]([H:95]):[N:20]:[C:21]3:[C:22]([N:23]([H:96])[H:97]):[N:24]:[C:25]([H:98]):[N:26]:[C:27]:2:3)([H:99])[C@@:28]([O:29][H:100])([H:101])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:102])[O:35][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])[C@@:36]([O:37][H:109])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:136])([H:137])[H:138])([H:134])[H:135])([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:126])[H:127])=[O:56])([H:111])[H:112])([H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119])[H:120])[H:121])([H:122])([H:123])[H:124].[O:57]([P:77]([O:76][P:73]([O:72][C:71]([C@@:70]1([H:148])[O:69][C@:68]([N:67]2:[C:63]3:[N:62]:[C:61]([H:139]):[N:60]:[C:59]([N:58]([H:153])[H:154]):[C:64]:3:[N:65]:[C:66]:2[H:140])([H:141])[C@@:87]([O:88][H:151])([H:152])[C@@:85]1([O:86][H:149])[H:150])([H:146])[H:147])(=[O:74])[O:75][H:142])(=[O:78])[O:79][H:143])[H:125].[H][O:80][P:81](=[O:82])([O:83][H:144])[O:84][H:145]