SMIRKS
[H]O[C:17]([C:16]([C:15]([N:14]([C:12]([C@@:10]([C:2]([C:1]([H:80])([H:81])[H:82])([C:3]([H:65])([H:66])[H:67])[C:4]([O:5][P:6](=[O:7])([O:8][H:68])[O:9][H:69])([H:70])[H:71])([O:11][H:72])[H:79])=[O:13])[H:78])([H:76])[H:77])([H:74])[H:75])=[O:18].[H][N:20]([C@:21]([C:22]([S:23][S:24][C:25]([C@:26]([N:27]([H:83])[H:84])([C:28](=[O:29])[O:30][H:85])[H:86])([H:87])[H:88])([H:89])[H:90])([C:31](=[O:32])[O:33][H:91])[H:92])[H:93].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:56][P:57](=[O:58])([O:59][H:100])[O:60][H:101]>>[C:1]([C:2]([C:3]([H:65])([H:66])[H:67])([C:4]([O:5][P:6](=[O:7])([O:8][H:68])[O:9][H:69])([H:70])[H:71])[C@@:10]([O:11][H:72])([C:12](=[O:13])[N:14]([C:15]([C:16]([C:17](=[O:18])[N:20]([C@:21]([C:22]([S:23][S:24][C:25]([C@:26]([N:27]([H:83])[H:84])([C:28](=[O:29])[O:30][H:85])[H:86])([H:87])[H:88])([H:89])[H:90])([C:31](=[O:32])[O:33][H:91])[H:92])[H:93])([H:74])[H:75])([H:76])[H:77])[H:78])[H:79])([H:80])([H:81])[H:82].[H][O:56][P:57](=[O:58])([O:59][H:100])[O:60][H:101]
Derived Operators
EVODEX.1-F125 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M11 - Mass Difference
-427.02955
EVODEX.1-E760 - Reaction Operator E
[#6:2]-[#6:3](=[#8:4])-[#8]-[H].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:42]-[#15:43])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#7:6](-[#6@:7])(-[H:84])-[H]>>[#6:2]-[#6:3](=[#8:4])-[#7:6](-[#6@:7])-[H:84].[#8:42](-[#15:43])-[H]
EVODEX.1-C175 - Reaction Operator C
[H]-[#8]-[#6:17].[H]-[#7:20].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:56]>>[#6:17]-[#7:20].[H]-[#8:56]
EVODEX.1-N87 - Reaction Operator N
[H]-[#8]-[#6:17](-[#6:16])=[#8:18].[H]-[#7:20](-[#6@:21])-[H:93].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:56]-[#15:57]>>[#6:16]-[#6:17](=[#8:18])-[#7:20](-[#6@:21])-[H:93].[H]-[#8:56]-[#15:57]
EVODEX.1-Em40 - Reaction Operator Em
[H]-[#8]-[#6:46](-[#6:44])=[#8:47].[H]-[#7:49]-[#6:50].[#8]-[#15](=[#8])(-[#8])-[#8:81]-[#15:78]>>[#6:44]-[#6:46](=[#8:47])-[#7:49]-[#6:50].[H]-[#8:81]-[#15:78]
EVODEX.1-Cm59 - Reaction Operator Cm
[#8]-[#6:46].[H]-[#7:49].[#15]-[#8:81]>>[#6:46]-[#7:49].[H]-[#8:81]
EVODEX.1-Nm45 - Reaction Operator Nm
[H]-[#8]-[#6:46](-[#6:44])=[#8:47].[H]-[#7:49]-[#6:50].[#8]-[#15](=[#8])(-[#8])-[#8:81]-[#15:78]>>[#6:44]-[#6:46](=[#8:47])-[#7:49]-[#6:50].[H]-[#8:81]-[#15:78]
Source Full Reactions
EVODEX.1-R7872
[C:1]([C:2]([C:3]([H:65])([H:66])[H:67])([C:4]([O:5][P:6](=[O:7])([O:8][H:68])[O:9][H:69])([H:70])[H:71])[C@@:10]([O:11][H:72])([C:12](=[O:13])[N:14]([C:15]([C:16]([C:17](=[O:18])[O:19][H:73])([H:74])[H:75])([H:76])[H:77])[H:78])[H:79])([H:80])([H:81])[H:82].[H][N:20]([C@:21]([C:22]([S:23][S:24][C:25]([C@:26]([N:27]([H:83])[H:84])([C:28](=[O:29])[O:30][H:85])[H:86])([H:87])[H:88])([H:89])[H:90])([C:31](=[O:32])[O:33][H:91])[H:92])[H:93].[N:34]([C:35]1:[N:36]:[C:37]([H:95]):[N:38]:[C:39]2:[C:40]:1:[N:41]:[C:42]([H:96]):[N:43]:2[C@:44]1([H:97])[O:45][C@@:46]([C:47]([O:48][P:49](=[O:50])([O:51][H:98])[O:52][P:53](=[O:54])([O:55][H:99])[O:56][P:57](=[O:58])([O:59][H:100])[O:60][H:101])([H:102])[H:103])([H:104])[C@:61]([O:62][H:105])([H:106])[C@:63]1([O:64][H:107])[H:108])([H:109])[H:110]>>[C:1]([C:2]([C:3]([H:65])([H:66])[H:67])([C:4]([O:5][P:6](=[O:7])([O:8][H:68])[O:9][H:69])([H:70])[H:71])[C@@:10]([O:11][H:72])([C:12](=[O:13])[N:14]([C:15]([C:16]([C:17](=[O:18])[N:20]([C@:21]([C:22]([S:23][S:24][C:25]([C@:26]([N:27]([H:83])[H:84])([C:28](=[O:29])[O:30][H:85])[H:86])([H:87])[H:88])([H:89])[H:90])([C:31](=[O:32])[O:33][H:91])[H:92])[H:93])([H:74])[H:75])([H:76])[H:77])[H:78])[H:79])([H:80])([H:81])[H:82].[O:19]([P:53]([O:52][P:49]([O:48][C:47]([C@@:46]1([H:104])[O:45][C@:44]([N:43]2:[C:39]3:[N:38]:[C:37]([H:95]):[N:36]:[C:35]([N:34]([H:109])[H:110]):[C:40]:3:[N:41]:[C:42]:2[H:96])([H:97])[C@@:63]([O:64][H:107])([H:108])[C@@:61]1([O:62][H:105])[H:106])([H:102])[H:103])(=[O:50])[O:51][H:98])(=[O:54])[O:55][H:99])[H:73].[H][O:56][P:57](=[O:58])([O:59][H:100])[O:60][H:101]