SMIRKS
[H][O:13][C@:12]([C@@:10]([C@@:8]([C:7]([O:6][C:5]([C:4]([C:3]([C:2]([C:1]([H:91])([H:92])[H:93])([H:89])[H:90])([H:87])[H:88])([H:85])[H:86])([H:83])[H:84])([H:81])[H:82])([O:9][H:64])[H:80])([O:11][H:65])[H:79])([C:14]([N:15]1[C:16]2:[C:17]([H:67]):[C:18]([O:19][H:68]):[C:20]([C:21]([H:69])([H:70])[H:71]):[C:22]([H:72]):[C:23]:2[N:24]=[C:25]2[C:26](=[O:27])[N:28]([H:73])[C:29](=[O:30])[N:31]([H:74])[C:32]12[H:75])([H:76])[H:77])[H:78]>>[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])[O:13][C@:12]([C@@:10]([C@@:8]([C:7]([O:6][C:5]([C:4]([C:3]([C:2]([C:1]([H:91])([H:92])[H:93])([H:89])[H:90])([H:87])[H:88])([H:85])[H:86])([H:83])[H:84])([H:81])[H:82])([O:9][H:64])[H:80])([O:11][H:65])[H:79])([C:14]([N:15]1[C:16]2:[C:17]([H:67]):[C:18]([O:19][H:68]):[C:20]([C:21]([H:69])([H:70])[H:71]):[C:22]([H:72]):[C:23]:2[N:24]=[C:25]2[C:26](=[O:27])[N:28]([H:73])[C:29](=[O:30])[N:31]([H:74])[C:32]12[H:75])([H:76])[H:77])[H:78]
Derived Operators
EVODEX.1-F116 - Elemental Balance
| P | 1 |
| O | 6 |
| C | 10 |
| N | 5 |
| H | 12 |
EVODEX.1-M34 - Mass Difference
329.05266
EVODEX.1-E732 - Reaction Operator E
[#6:33]-[#8:34]-[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])-[#8:34]-[#6:33])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]
EVODEX.1-C128 - Reaction Operator C
[H]-[#8:27]>>[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])-[#8:27]
EVODEX.1-N584 - Reaction Operator N
[H]-[#8:34]-[#6:33]>>[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])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R4399
[H][O:13][C@:12]([C@@:10]([C@@:8]([C:7]([O:6][C:5]([C:4]([C:3]([C:2]([C:1]([H:91])([H:92])[H:93])([H:89])[H:90])([H:87])[H:88])([H:85])[H:86])([H:83])[H:84])([H:81])[H:82])([O:9][H:64])[H:80])([O:11][H:65])[H:79])([C:14]([N:15]1[C:16]2:[C:17]([H:67]):[C:18]([O:19][H:68]):[C:20]([C:21]([H:69])([H:70])[H:71]):[C:22]([H:72]):[C:23]:2[N:24]=[C:25]2[C:26](=[O:27])[N:28]([H:73])[C:29](=[O:30])[N:31]([H:74])[C:32]12[H:75])([H:76])[H:77])[H:78].[N:33]([C:34]1:[N:35]:[C:36]([H:94]):[N:37]:[C:38]2:[C:39]:1:[N:40]:[C:41]([H:95]):[N:42]:2[C@:43]1([H:96])[O:44][C@@:45]([C:46]([O:47][P:48](=[O:49])([O:50][H:97])[O:51][P:52](=[O:53])([O:54][H:98])[O:55][P:56](=[O:57])([O:58][H:99])[O:59][H:100])([H:101])[H:102])([H:103])[C@:60]([O:61][H:104])([H:105])[C@:62]1([O:63][H:106])[H:107])([H:108])[H:109]>>[C:1]([C:2]([C:3]([C:4]([C:5]([O:6][C:7]([C@@:8]([O:9][H:64])([C@@:10]([O:11][H:65])([C@@:12]([O:13][P:48]([O:47][C:46]([C@@:45]1([H:103])[O:44][C@:43]([N:42]2:[C:38]3:[N:37]:[C:36]([H:94]):[N:35]:[C:34]([N:33]([H:108])[H:109]):[C:39]:3:[N:40]:[C:41]:2[H:95])([H:96])[C@@:62]([O:63][H:106])([H:107])[C@@:60]1([O:61][H:104])[H:105])([H:101])[H:102])(=[O:49])[O:50][H:97])([C:14]([N:15]1[C:16]2:[C:17]([H:67]):[C:18]([O:19][H:68]):[C:20]([C:21]([H:69])([H:70])[H:71]):[C:22]([H:72]):[C:23]:2[N:24]=[C:25]2[C:26](=[O:27])[N:28]([H:73])[C:29](=[O:30])[N:31]([H:74])[C:32]12[H:75])([H:76])[H:77])[H:78])[H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])([H:87])[H:88])([H:89])[H:90])([H:91])([H:92])[H:93].[H][O:51][P:52](=[O:53])([O:54][H:98])[O:55][P:56](=[O:57])([O:58][H:99])[O:59][H:100]