SMIRKS
[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:49](=[O:50])[C:51](=[C:52]([C:53]2:[C:54]([H:92]):[C:55]([H:93]):[C:56]([O:57][H:94]):[C:58]([H:95]):[C:59]:2[H:96])[H:97])[H:98])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[H]OC(=O)C1:C([H]):C([H]):C([H]):C(O[H]):C:1N([H])[C:49](=[O:50])[C:51](=[C:52]([C:53]1:[C:54]([H:92]):[C:55]([H:93]):[C:56]([O:57][H:94]):[C:58]([H:95]):[C:59]:1[H:96])[H:97])[H:98]
Derived Operators
EVODEX.1-F323 - Elemental Balance
| P | -3 |
| O | -13 |
| C | -14 |
| S | -1 |
| N | -6 |
| H | -29 |
EVODEX.1-M333 - Mass Difference
-614.0728700000001
EVODEX.1-E1105 - Reaction Operator E
[#6:6]=[#6:7]-[#6:8](=[#8:9])-[#16]-[#6](-[#6](-[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6](=[#8])-[#6@](-[#8]-[H])(-[#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])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H]>>[#6:6]=[#6:7]-[#6:8](=[#8:9])-[#7](-[#6]1:[#6](-[#8]-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#6](=[#8])-[#8]-[H])-[H]
EVODEX.1-C293 - Reaction Operator C
[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]-[#6:49])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#8]-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6]:1-[#7](-[H])-[#6:49]
EVODEX.1-N332 - Reaction Operator N
[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]-[#6:49](=[#8:50])-[#6:51])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#8]-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6]:1-[#7](-[H])-[#6:49](=[#8:50])-[#6:51]
EVODEX.1-Em96 - Reaction Operator Em
[#6]-[#16]-[#6:9](-[#6:8]=[#6:7])=[#8:10]>>[#6]-[#7](-[H])-[#6:9](-[#6:8]=[#6:7])=[#8:10]
EVODEX.1-Nm57 - Reaction Operator Nm
[#6]-[#16]-[#6:5](-[#6:4])=[#8:6]>>[#6]-[#7](-[H])-[#6:5](-[#6:4])=[#8:6]
Source Full Reactions
EVODEX.1-R2070
[C:1]([C:2]([C:3]([H:71])([H:72])[H:73])([C:4]([O:5][P:6](=[O:7])([O:8][H:74])[O:9][P:10](=[O:11])([O:12][H:75])[O:13][C:14]([C@@:15]1([H:76])[O:16][C@:17]([N:18]2:[C:19]([H:77]):[N:20]:[C:21]3:[C:22]([N:23]([H:78])[H:79]):[N:24]:[C:25]([H:80]):[N:26]:[C:27]:2:3)([H:81])[C@@:28]([O:29][H:82])([H:83])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:84])[O:35][H:85])[H:86])([H:87])[H:88])([H:89])[H:90])[C@@:36]([O:37][H:91])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:49](=[O:50])[C:51](=[C:52]([C:53]1:[C:54]([H:92]):[C:55]([H:93]):[C:56]([O:57][H:94]):[C:58]([H:95]):[C:59]:1[H:96])[H:97])[H:98])([H:99])[H:100])([H:101])[H:102])[H:103])([H:104])[H:105])([H:106])[H:107])[H:108])[H:109])([H:110])([H:111])[H:112].[H][N:60]([C:61]1:[C:62]([O:63][H:113]):[C:64]([H:114]):[C:65]([H:115]):[C:66]([H:116]):[C:67]:1[C:68](=[O:69])[O:70][H:117])[H:118]>>[C:49](=[O:50])([C:51](=[C:52]([C:53]1:[C:54]([H:92]):[C:55]([H:93]):[C:56]([O:57][H:94]):[C:58]([H:95]):[C:59]:1[H:96])[H:97])[H:98])[N:60]([C:61]1:[C:62]([O:63][H:113]):[C:64]([H:114]):[C:65]([H:115]):[C:66]([H:116]):[C:67]:1[C:68](=[O:69])[O:70][H:117])[H:118].[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:110])([H:111])[H:112])([C:3]([H:71])([H:72])[H:73])[C:4]([O:5][P:6](=[O:7])([O:8][H:74])[O:9][P:10](=[O:11])([O:12][H:75])[O:13][C:14]([C@@:15]1([H:76])[O:16][C@:17]([N:18]2:[C:19]([H:77]):[N:20]:[C:21]3:[C:22]([N:23]([H:78])[H:79]):[N:24]:[C:25]([H:80]):[N:26]:[C:27]:2:3)([H:81])[C@@:28]([O:29][H:82])([H:83])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:84])[O:35][H:85])[H:86])([H:87])[H:88])([H:89])[H:90])([O:37][H:91])[H:109])=[O:39])[H:108])([H:106])[H:107])([H:104])[H:105])=[O:44])[H:103])([H:101])[H:102])([H:99])[H:100]