SMIRKS
[H][O:23][C:22]([C@:21]1([H:86])[C@:19]([O:20][H:81])([H:82])[C@@:6]([O:7][C@:8]2([H:69])[O:9][C@@:10]([C:11]([O:12][H:70])([H:71])[H:72])([H:73])[C@@:13]([O:14][H:74])([H:75])[C@@:15]([O:16][H:76])([H:77])[C@:17]2([O:18][H:78])[H:79])([H:80])[C@:5]([N:4]([C:2]([C:1]([H:90])([H:91])[H:92])=[O:3])[H:89])([H:68])[C@@:25]([O:26][H:87])([H:88])[O:24]1)([H:84])[H:85].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):C([H]):C(N([H])[H]):N:C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])O[C@:40]1([C:62](=[O:63])[O:64][H:115])[O:39][C@:32]([C@:33]([O:34][H:94])([C@:35]([O:36][H:95])([C:37]([O:38][H:96])([H:97])[H:98])[H:99])[H:100])([H:101])[C@@:31]([N:30]([C:28]([C:27]([H:121])([H:122])[H:123])=[O:29])[H:120])([H:93])[C@:66]([O:67][H:118])([H:119])[C:65]1([H:116])[H:117]>>[C:1]([C:2](=[O:3])[N:4]([C@:5]1([H:68])[C@:6]([O:7][C@:8]2([H:69])[O:9][C@@:10]([C:11]([O:12][H:70])([H:71])[H:72])([H:73])[C@@:13]([O:14][H:74])([H:75])[C@@:15]([O:16][H:76])([H:77])[C@:17]2([O:18][H:78])[H:79])([H:80])[C@@:19]([O:20][H:81])([H:82])[C@:21]([C:22]([O:23][C@:40]2([C:62](=[O:63])[O:64][H:115])[O:39][C@:32]([C@:33]([O:34][H:94])([C@:35]([O:36][H:95])([C:37]([O:38][H:96])([H:97])[H:98])[H:99])[H:100])([H:101])[C@@:31]([N:30]([C:28]([C:27]([H:121])([H:122])[H:123])=[O:29])[H:120])([H:93])[C@:66]([O:67][H:118])([H:119])[C:65]2([H:116])[H:117])([H:84])[H:85])([H:86])[O:24][C@:25]1([O:26][H:87])[H:88])[H:89])([H:90])([H:91])[H:92]
Derived Operators
EVODEX.1-F411 - Elemental Balance
| P | -1 |
| O | -8 |
| C | -9 |
| N | -3 |
| H | -14 |
EVODEX.1-M160 - Mass Difference
-323.05192
EVODEX.1-E1219 - Reaction Operator E
[#8:10](-[#6@:9])-[H].[H:90]-[#6@@:27]1(-[#6@@:26]-[#6@:61](-[#6:60]-[#6@@:35](-[#8:34]-1)(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])-[#6:57])(-[#8:62])-[H:108])-[#6@:28]>>[#8:10](-[#6@:9])-[#6@:35]1(-[#6:57])-[#8:34]-[#6@:27](-[#6@:28])(-[H:90])-[#6@@:26]-[#6@:61](-[#8:62])(-[H:108])-[#6:60]-1
EVODEX.1-C966 - Reaction Operator C
([H]-[#8:23].[#6@:8]-[#6@@:6].[#6@@:25]).[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@:40]>>([#8:23]-[#6@@:40].[#6@:6]-[#6@@:8].[#6@:25])
EVODEX.1-N1209 - Reaction Operator N
[H]-[#8:23]-[#6:22]-[#6@@:21]1-[#6@:8](-[#8:9])(-[H:82])-[#6@@:6](-[#8:7])(-[H:70])-[#6@:5]-[#6@@:25](-[#8:26])(-[H:88])-[#8:24]-1.[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@:40](-[#6:62])(-[#8:39])-[#6:65]>>[#8:7]-[#6@@:6]1(-[#6@:5]-[#6@@:25](-[#8:24]-[#6@:21](-[#6@:8]-1(-[#8:9])-[H:82])-[#6:22]-[#8:23]-[#6@@:40](-[#6:62])(-[#8:39])-[#6:65])(-[#8:26])-[H:88])-[H:70]
EVODEX.1-Em503 - Reaction Operator Em
[H]-[#8:23]-[#6:22].[#15]-[#8]-[#6:40](-[#6:62])(-[#8:39])-[#6:65]>>[#6:22]-[#8:23]-[#6:40](-[#6:62])(-[#8:39])-[#6:65]
EVODEX.1-Nm454 - Reaction Operator Nm
[H]-[#8:23]-[#6:22].[#15]-[#8]-[#6:40](-[#6:62])(-[#8:39])-[#6:65]>>[#6:22]-[#8:23]-[#6:40](-[#6:62])(-[#8:39])-[#6:65]
Source Full Reactions
EVODEX.1-R3271
[H][O:23][C:22]([C@:21]1([H:86])[C@:19]([O:20][H:81])([H:82])[C@@:6]([O:7][C@:8]2([H:69])[O:9][C@@:10]([C:11]([O:12][H:70])([H:71])[H:72])([H:73])[C@@:13]([O:14][H:74])([H:75])[C@@:15]([O:16][H:76])([H:77])[C@:17]2([O:18][H:78])[H:79])([H:80])[C@:5]([N:4]([C:2]([C:1]([H:90])([H:91])[H:92])=[O:3])[H:89])([H:68])[C@@:25]([O:26][H:87])([H:88])[O:24]1)([H:84])[H:85].[C:27]([C:28](=[O:29])[N:30]([C@@:31]1([H:93])[C@@:32]([C@:33]([O:34][H:94])([C@:35]([O:36][H:95])([C:37]([O:38][H:96])([H:97])[H:98])[H:99])[H:100])([H:101])[O:39][C@:40]([O:41][P:42](=[O:43])([O:44][H:102])[O:45][C:46]([C@@:47]2([H:103])[O:48][C@:49]([N:50]3:[C:51]([H:104]):[C:52]([H:105]):[C:53]([N:54]([H:106])[H:107]):[N:55]:[C:56]:3=[O:57])([H:108])[C@@:58]([O:59][H:109])([H:110])[C@@:60]2([O:61][H:111])[H:112])([H:113])[H:114])([C:62](=[O:63])[O:64][H:115])[C:65]([H:116])([H:117])[C@@:66]1([O:67][H:118])[H:119])[H:120])([H:121])([H:122])[H:123]>>[C:1]([C:2](=[O:3])[N:4]([C@:5]1([H:68])[C@:6]([O:7][C@:8]2([H:69])[O:9][C@@:10]([C:11]([O:12][H:70])([H:71])[H:72])([H:73])[C@@:13]([O:14][H:74])([H:75])[C@@:15]([O:16][H:76])([H:77])[C@:17]2([O:18][H:78])[H:79])([H:80])[C@@:19]([O:20][H:81])([H:82])[C@:21]([C:22]([O:23][C@:40]2([C:62](=[O:63])[O:64][H:115])[O:39][C@:32]([C@:33]([O:34][H:94])([C@:35]([O:36][H:95])([C:37]([O:38][H:96])([H:97])[H:98])[H:99])[H:100])([H:101])[C@@:31]([N:30]([C:28]([C:27]([H:121])([H:122])[H:123])=[O:29])[H:120])([H:93])[C@:66]([O:67][H:118])([H:119])[C:65]2([H:116])[H:117])([H:84])[H:85])([H:86])[O:24][C@:25]1([O:26][H:87])[H:88])[H:89])([H:90])([H:91])[H:92].[H][O:41][P:42](=[O:43])([O:44][H:102])[O:45][C:46]([C@@:47]1([H:103])[O:48][C@:49]([N:50]2:[C:51]([H:104]):[C:52]([H:105]):[C:53]([N:54]([H:106])[H:107]):[N:55]:[C:56]:2=[O:57])([H:108])[C@@:58]([O:59][H:109])([H:110])[C@@:60]1([O:61][H:111])[H:112])([H:113])[H:114]