SMIRKS
[H][O:31][C@:30]1([H:91])[C@:15]([C:14]([O:13][P:10]([O:9][P:6]([O:5][C:4]([C:2]([C:1]([H:109])([H:110])[H:111])([C:3]([H:77])([H:78])[H:79])[C@@:32]([O:33][H:96])([C:34](=[O:35])[N:36]([C:37]([C:38]([C:39](=[O:40])[N:41]([C:42]([C:43]([S:44][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:94])[H:95])(=[O:7])[O:8][H:80])(=[O:11])[O:12][H:81])([H:92])[H:93])([H:82])[O:16][C@:17]([N:18]2:[C:19]([H:83]):[N:20]:[C:21]3:[C:22]([N:23]([H:84])[H:85]):[N:24]:[C:25]([H:86]):[N:26]:[C:27]:2:3)([H:87])[C@@:28]1([O:29][H:88])[H:89].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(=O):N([H]):C(N([H])[H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:66](=[O:67])([O:68][H:116])[O:69][H:117]>>[C:1]([C:2]([C:3]([H:77])([H:78])[H:79])([C:4]([O:5][P:6](=[O:7])([O:8][H:80])[O:9][P:10](=[O:11])([O:12][H:81])[O:13][C:14]([C@@:15]1([H:82])[O:16][C@:17]([N:18]2:[C:19]([H:83]):[N:20]:[C:21]3:[C:22]([N:23]([H:84])[H:85]):[N:24]:[C:25]([H:86]):[N:26]:[C:27]:2:3)([H:87])[C@@:28]([O:29][H:88])([H:89])[C@@:30]1([O:31][P:66](=[O:67])([O:68][H:116])[O:69][H:117])[H:91])([H:92])[H:93])([H:94])[H:95])[C@@:32]([O:33][H:96])([C:34](=[O:35])[N:36]([C:37]([C:38]([C:39](=[O:40])[N:41]([C:42]([C:43]([S:44][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]
Derived Operators
EVODEX.1-F390 - Elemental Balance
| P | -2 |
| O | -11 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M39 - Mass Difference
-443.02444999999994
EVODEX.1-E1194 - Reaction Operator E
[#7](-[#6]1:[#7]:[#6]2:[#6](:[#7]:[#6](-[H]):[#7]:2-[#6@]2(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:22](=[#8:23])(-[#8:24])-[#8:25])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-2(-[#8]-[H])-[H]):[#6](=[#8]):[#7]:1-[H])(-[H])-[H].[#6:34]-[#8:35]-[H]>>[#15:22](=[#8:23])(-[#8:24])(-[#8:25])-[#8:35]-[#6:34]
EVODEX.1-C1309 - Reaction Operator C
[H]-[#8:31]-[#6@:30]-[#6@:15].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:66]>>[#8:31](-[#6@@:30]-[#6@@:15])-[#15:66]
EVODEX.1-N1639 - Reaction Operator N
[H]-[#8:31]-[#6@:30](-[H:91])(-[#6@:15](-[#6:14])(-[H:82])-[#8:16])-[#6@@:28].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:66](=[#8:67])(-[#8:68])-[#8:69]>>[#6:14]-[#6@@:15](-[H:82])(-[#8:16])-[#6@:30](-[#6@@:28])(-[#8:31]-[#15:66](=[#8:67])(-[#8:68])-[#8:69])-[H:91]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R4007
[H][O:31][C@:30]1([H:91])[C@:15]([C:14]([O:13][P:10]([O:9][P:6]([O:5][C:4]([C:2]([C:1]([H:109])([H:110])[H:111])([C:3]([H:77])([H:78])[H:79])[C@@:32]([O:33][H:96])([C:34](=[O:35])[N:36]([C:37]([C:38]([C:39](=[O:40])[N:41]([C:42]([C:43]([S:44][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:94])[H:95])(=[O:7])[O:8][H:80])(=[O:11])[O:12][H:81])([H:92])[H:93])([H:82])[O:16][C@:17]([N:18]2:[C:19]([H:83]):[N:20]:[C:21]3:[C:22]([N:23]([H:84])[H:85]):[N:24]:[C:25]([H:86]):[N:26]:[C:27]:2:3)([H:87])[C@@:28]1([O:29][H:88])[H:89].[N:45]([C:46]1:[N:47]:[C:48]2:[C:49](:[N:50]:[C:51]([H:112]):[N:52]:2[C@:53]2([H:113])[O:54][C@@:55]([C:56]([O:57][P:58](=[O:59])([O:60][H:114])[O:61][P:62](=[O:63])([O:64][H:115])[O:65][P:66](=[O:67])([O:68][H:116])[O:69][H:117])([H:118])[H:119])([H:120])[C@:70]([O:71][H:121])([H:122])[C@:72]2([O:73][H:123])[H:124]):[C:74](=[O:75]):[N:76]:1[H:125])([H:126])[H:127]>>[C:1]([C:2]([C:3]([H:77])([H:78])[H:79])([C:4]([O:5][P:6](=[O:7])([O:8][H:80])[O:9][P:10](=[O:11])([O:12][H:81])[O:13][C:14]([C@@:15]1([H:82])[O:16][C@:17]([N:18]2:[C:19]([H:83]):[N:20]:[C:21]3:[C:22]([N:23]([H:84])[H:85]):[N:24]:[C:25]([H:86]):[N:26]:[C:27]:2:3)([H:87])[C@@:28]([O:29][H:88])([H:89])[C@@:30]1([O:31][P:66](=[O:67])([O:68][H:116])[O:69][H:117])[H:91])([H:92])[H:93])([H:94])[H:95])[C@@:32]([O:33][H:96])([C:34](=[O:35])[N:36]([C:37]([C:38]([C:39](=[O:40])[N:41]([C:42]([C:43]([S:44][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][O:65][P:62]([O:61][P:58]([O:57][C:56]([C@@:55]1([H:120])[O:54][C@:53]([N:52]2:[C:48]3:[N:47]:[C:46]([N:45]([H:126])[H:127]):[N:76]([H:125]):[C:74](=[O:75]):[C:49]:3:[N:50]:[C:51]:2[H:112])([H:113])[C@@:72]([O:73][H:123])([H:124])[C@@:70]1([O:71][H:121])[H:122])([H:118])[H:119])(=[O:59])[O:60][H:114])(=[O:63])[O:64][H:115]