SMIRKS
[H][O:14][C:13]([C@@:12]1([H:75])[O:11][C@:10]([O:9][C@@:8]2([H:82])[C@@:6]([O:7][H:69])([H:70])[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][C@@:21]2([C:22]([O:23][H:83])([H:84])[H:85])[H:86])([H:71])[C@@:19]([O:20][H:80])([H:81])[C@:17]([O:18][H:78])([H:79])[C@:15]1([O:16][H:76])[H:77])([H:73])[H:74].[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][H:69])([H:70])[C@@:8]([O:9][C@:10]2([H:71])[O:11][C@@:12]([C:13]([O:14][C@:40]3([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]3([H:116])[H:117])([H:73])[H:74])([H:75])[C@@:15]([O:16][H:76])([H:77])[C@@:17]([O:18][H:78])([H:79])[C@:19]2([O:20][H:80])[H:81])([H:82])[C@:21]([C:22]([O:23][H:83])([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-C1272 - Reaction Operator C
([H]-[#8:14].[#6@@:6].[#6@@:25].[#6@@:21].[#6@@:19]-[#6@:17]-[#6@:15]).[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]>>([#8:14]-[#6@:40].[#6@:6].[#6@@:15]-[#6@@:17]-[#6@:19].[#6@:21].[#6@:25])
EVODEX.1-N1587 - Reaction Operator N
([H]-[#8:14]-[#6:13]-[#6@@:12]-[#6@@:15](-[#6@@:17](-[#6@:19](-[#6@:10])(-[#8:20])-[H:81])(-[#8:18])-[H:79])(-[#8:16])-[H:77].[#8:7]-[#6@:6]1(-[#6@@:8]-[#6@:21](-[#8:24]-[#6@:25](-[#6@:5]-1)(-[#8:26])-[H:88])(-[#6:22])-[H:86])-[H:70]).[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)(-[#6:22])-[H:86])(-[#8:26])-[H:88])-[H:70].[#6:13](-[#6@@:12]-[#6@@:15](-[#8:16])(-[H:77])-[#6@@:17](-[#8:18])(-[H:79])-[#6@:19](-[#6@:10])(-[#8:20])-[H:81])-[#8:14]-[#6@:40](-[#6:62])(-[#8:39])-[#6:65])
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-R3267
[H][O:14][C:13]([C@@:12]1([H:75])[O:11][C@:10]([O:9][C@@:8]2([H:82])[C@@:6]([O:7][H:69])([H:70])[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][C@@:21]2([C:22]([O:23][H:83])([H:84])[H:85])[H:86])([H:71])[C@@:19]([O:20][H:80])([H:81])[C@:17]([O:18][H:78])([H:79])[C@:15]1([O:16][H:76])[H:77])([H:73])[H:74].[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][H:69])([H:70])[C@@:8]([O:9][C@:10]2([H:71])[O:11][C@@:12]([C:13]([O:14][C@:40]3([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]3([H:116])[H:117])([H:73])[H:74])([H:75])[C@@:15]([O:16][H:76])([H:77])[C@@:17]([O:18][H:78])([H:79])[C@:19]2([O:20][H:80])[H:81])([H:82])[C@:21]([C:22]([O:23][H:83])([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]