SMIRKS
[H][O:11][C@@:10]1([H:76])[C@@:9]([O:8][C@@:7]2([H:85])[C@@:6]([O:5][C@:4]3([H:94])[O:3][C@:2]([C:1]([H:101])([H:102])[H:103])([H:72])[C@:32]([O:33][H:99])([H:100])[C@:30]([O:31][H:97])([H:98])[C@@:28]3([O:29][H:95])[H:96])([H:73])[C@:26]([O:27][H:92])([H:93])[C@:24]([O:25][H:90])([H:91])[C@:21]([C:22]([O:23][H:86])([H:87])[H:88])([H:89])[O:20]2)([H:74])[C@:17]([C:18]([O:19][H:81])([H:82])[H:83])([H:84])[O:16][C@:14]([O:15][H:79])([H:80])[C@@:12]1([O:13][H:77])[H:78].[H]N=C1:N([H]):C(=O):C2:N:C([H]):N([C@]3([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[C@@:37]4([H:119])[O:36][C@:35]([C:34]([H:126])([H:127])[H:128])([H:104])[C@:70]([O:71][H:124])([H:125])[C@:68]([O:69][H:122])([H:123])[C@@:66]4([O:67][H:120])[H:121])[C@@]([H])(O[H])[C@@]3([H])O[H]):C:2:N:1[H]>>[C:1]([C@:2]1([H:72])[O:3][C@:4]([O:5][C@@:6]2([H:73])[C@@:7]([O:8][C@@:9]3([H:74])[C@@:10]([O:11][C@@:37]4([H:119])[O:36][C@:35]([C:34]([H:126])([H:127])[H:128])([H:104])[C@:70]([O:71][H:124])([H:125])[C@:68]([O:69][H:122])([H:123])[C@@:66]4([O:67][H:120])[H:121])([H:76])[C@:12]([O:13][H:77])([H:78])[C@@:14]([O:15][H:79])([H:80])[O:16][C@@:17]3([C:18]([O:19][H:81])([H:82])[H:83])[H:84])([H:85])[O:20][C@@:21]([C:22]([O:23][H:86])([H:87])[H:88])([H:89])[C@@:24]([O:25][H:90])([H:91])[C@@:26]2([O:27][H:92])[H:93])([H:94])[C@:28]([O:29][H:95])([H:96])[C@@:30]([O:31][H:97])([H:98])[C@@:32]1([O:33][H:99])[H:100])([H:101])([H:102])[H:103]
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-E1193 - Reaction Operator E
[#8:16]1-[#6@:15]-[#6@:50](-[#6@:48](-[#6@@:46](-[#6@:17]-1(-[#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](=[#8]):[#7](-[H]):[#6](=[#7]-[H]):[#7](-[H]):[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])-[H:67])(-[#8:47])-[H:69])(-[#8:49])-[H:71])(-[#8:51])-[H:73].[#8:13](-[#6@:12])-[H]>>[#8:13](-[#6@:12])-[#6@@:17]1(-[H:67])-[#8:16]-[#6@:15]-[#6@:50](-[#8:51])(-[H:73])-[#6@:48](-[#8:49])(-[H:71])-[#6@@:46]-1(-[#8:47])-[H:69]
EVODEX.1-C1245 - Reaction Operator C
([H]-[#8:11].[#6@:32]-[#6@:30]-[#6@@:28].[#6@:26]-[#6@:24]-[#6@:21].[#6@:17].[#6@:14]-[#6@@:12]).[H]-[#7]=[#6]1:[#7](-[H]):[#6](=[#8]):[#6]2:[#7]:[#6](-[H]):[#7](-[#6@]3(-[H])-[#8]-[#6@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:37])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-3(-[H])-[#8]-[H]):[#6]:2:[#7]:1-[H]>>([#8:11]-[#6@@:37].[#6@:12]-[#6@@:14].[#6@@:17].[#6@@:21]-[#6@@:24]-[#6@@:26].[#6@:28]-[#6@@:30]-[#6@@:32])
EVODEX.1-N1545 - Reaction Operator N
([H]-[#8:11]-[#6@:10]1-[#6@@:9]-[#6@:17](-[#6:18])(-[H:84])-[#8:16]-[#6@:14](-[#8:15])(-[H:80])-[#6@@:12]-1(-[#8:13])-[H:78].[#8:33]-[#6@@:32](-[#6@:2])(-[H:100])-[#6@:30](-[#8:31])(-[H:98])-[#6@@:28](-[#6@:4])(-[#8:29])-[H:96].[#8:27]-[#6@@:26](-[#6@@:6])(-[H:93])-[#6@:24](-[#8:25])(-[H:91])-[#6@:21](-[#6:22])(-[H:89])-[#8:20]).[H]-[#7]=[#6]1:[#7](-[H]):[#6](=[#8]):[#6]2:[#7]:[#6](-[H]):[#7](-[#6@]3(-[H])-[#8]-[#6@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:37](-[H:119])(-[#8:36])-[#6@@:66])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-3(-[H])-[#8]-[H]):[#6]:2:[#7]:1-[H]>>([#8:11](-[#6@@:10]1-[#6@@:9]-[#6@:17](-[#8:16]-[#6@:14](-[#6@@:12]-1(-[#8:13])-[H:78])(-[#8:15])-[H:80])(-[#6:18])-[H:84])-[#6@@:37](-[H:119])(-[#8:36])-[#6@@:66].[#8:20]-[#6@@:21](-[#6:22])(-[H:89])-[#6@@:24](-[#8:25])(-[H:91])-[#6@@:26](-[#6@@:6])(-[#8:27])-[H:93].[#8:29]-[#6@@:28](-[#6@:4])(-[H:96])-[#6@@:30](-[#8:31])(-[H:98])-[#6@@:32](-[#6@:2])(-[#8:33])-[H:100])
EVODEX.1-Em13 - Reaction Operator Em
[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]
EVODEX.1-Nm17 - Reaction Operator Nm
[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]
Source Full Reactions
EVODEX.1-R3014
[H][O:11][C@@:10]1([H:76])[C@@:9]([O:8][C@@:7]2([H:85])[C@@:6]([O:5][C@:4]3([H:94])[O:3][C@:2]([C:1]([H:101])([H:102])[H:103])([H:72])[C@:32]([O:33][H:99])([H:100])[C@:30]([O:31][H:97])([H:98])[C@@:28]3([O:29][H:95])[H:96])([H:73])[C@:26]([O:27][H:92])([H:93])[C@:24]([O:25][H:90])([H:91])[C@:21]([C:22]([O:23][H:86])([H:87])[H:88])([H:89])[O:20]2)([H:74])[C@:17]([C:18]([O:19][H:81])([H:82])[H:83])([H:84])[O:16][C@:14]([O:15][H:79])([H:80])[C@@:12]1([O:13][H:77])[H:78].[C:34]([C@:35]1([H:104])[O:36][C@@:37]([O:38][P:39](=[O:40])([O:41][H:105])[O:42][P:43](=[O:44])([O:45][H:106])[O:46][C:47]([C@@:48]2([H:107])[O:49][C@:50]([N:51]3:[C:52]([H:108]):[N:53]:[C:54]4:[C:55](=[O:56]):[N:57]([H:109]):[C:58](=[N:59][H:110]):[N:60]([H:111]):[C:61]:3:4)([H:112])[C@@:62]([O:63][H:113])([H:114])[C@@:64]2([O:65][H:115])[H:116])([H:117])[H:118])([H:119])[C@:66]([O:67][H:120])([H:121])[C@@:68]([O:69][H:122])([H:123])[C@@:70]1([O:71][H:124])[H:125])([H:126])([H:127])[H:128]>>[C:1]([C@:2]1([H:72])[O:3][C@:4]([O:5][C@@:6]2([H:73])[C@@:7]([O:8][C@@:9]3([H:74])[C@@:10]([O:11][C@@:37]4([H:119])[O:36][C@:35]([C:34]([H:126])([H:127])[H:128])([H:104])[C@:70]([O:71][H:124])([H:125])[C@:68]([O:69][H:122])([H:123])[C@@:66]4([O:67][H:120])[H:121])([H:76])[C@:12]([O:13][H:77])([H:78])[C@@:14]([O:15][H:79])([H:80])[O:16][C@@:17]3([C:18]([O:19][H:81])([H:82])[H:83])[H:84])([H:85])[O:20][C@@:21]([C:22]([O:23][H:86])([H:87])[H:88])([H:89])[C@@:24]([O:25][H:90])([H:91])[C@@:26]2([O:27][H:92])[H:93])([H:94])[C@:28]([O:29][H:95])([H:96])[C@@:30]([O:31][H:97])([H:98])[C@@:32]1([O:33][H:99])[H:100])([H:101])([H:102])[H:103].[H][O:38][P:39](=[O:40])([O:41][H:105])[O:42][P:43](=[O:44])([O:45][H:106])[O:46][C:47]([C@@:48]1([H:107])[O:49][C@:50]([N:51]2:[C:52]([H:108]):[N:53]:[C:54]3:[C:55](=[O:56]):[N:57]([H:109]):[C:58](=[N:59][H:110]):[N:60]([H:111]):[C:61]:2:3)([H:112])[C@@:62]([O:63][H:113])([H:114])[C@@:64]1([O:65][H:115])[H:116])([H:117])[H:118]