SMIRKS
[H][O:40][C@@:39]1([H:106])[C@:30]([O:29][C@@:28]2([H:107])[C@@:9]([N:8]([C:6]([C@:4]([C:3]([C:2]([N:1]([H:114])[H:115])([H:112])[H:113])([H:110])[H:111])([O:5][H:73])[H:109])=[O:7])[H:108])([H:74])[C:10]([H:75])([H:76])[C@@:11]([N:12]([H:77])[H:78])([H:79])[C@:13]([O:14][C@@:15]3([H:80])[O:16][C@@:17]([C:18]([N:19]([H:81])[H:82])([H:83])[H:84])([H:85])[C@:20]([O:21][H:86])([H:87])[C@@:22]([O:23][H:88])([H:89])[C@:24]3([O:25][H:90])[H:91])([H:92])[C@@:26]2([O:27][H:93])[H:94])([H:95])[O:31][C@@:32]([C:33]([O:34][H:96])([H:97])[H:98])([H:99])[C@:35]([O:36][H:100])([H:101])[C@@:37]1([N:38]([H:102])[H:103])[H:104].[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:62](=[O:63])([O:64][H:120])[O:65][H:121]>>[N:1]([C:2]([C:3]([C@:4]([O:5][H:73])([C:6](=[O:7])[N:8]([C@:9]1([H:74])[C:10]([H:75])([H:76])[C@@:11]([N:12]([H:77])[H:78])([H:79])[C@:13]([O:14][C@@:15]2([H:80])[O:16][C@@:17]([C:18]([N:19]([H:81])[H:82])([H:83])[H:84])([H:85])[C@:20]([O:21][H:86])([H:87])[C@@:22]([O:23][H:88])([H:89])[C@:24]2([O:25][H:90])[H:91])([H:92])[C@@:26]([O:27][H:93])([H:94])[C@:28]1([O:29][C@@:30]1([H:95])[O:31][C@@:32]([C:33]([O:34][H:96])([H:97])[H:98])([H:99])[C@:35]([O:36][H:100])([H:101])[C@@:37]([N:38]([H:102])[H:103])([H:104])[C@:39]1([O:40][P:62](=[O:63])([O:64][H:120])[O:65][H:121])[H:106])[H:107])[H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115]
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-C1305 - Reaction Operator C
([H]-[#8:40]-[#6@@:39]-[#6@:30].[#6@@:28]-[#6@@:9]).[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]-[#15:62]>>([#8:40](-[#6@:39]-[#6@@:30])-[#15:62].[#6@:9]-[#6@:28])
EVODEX.1-N1634 - Reaction Operator N
[H]-[#8:40]-[#6@@:39](-[H:106])(-[#6@:30](-[#8:29]-[#6@@:28](-[H:107])(-[#6@@:9](-[#7:8])(-[H:74])-[#6:10])-[#6@@:26])(-[H:95])-[#8:31])-[#6@@:37].[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]-[#15:62](=[#8:63])(-[#8:64])-[#8:65]>>[#7:8]-[#6@:9](-[H:74])(-[#6:10])-[#6@@:28](-[#6@@:26])(-[#8:29]-[#6@@:30](-[H:95])(-[#8:31])-[#6@@:39](-[#6@@:37])(-[#8:40]-[#15:62](=[#8:63])(-[#8:64])-[#8:65])-[H:106])-[H:107]
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-R3970
[H][O:40][C@@:39]1([H:106])[C@:30]([O:29][C@@:28]2([H:107])[C@@:9]([N:8]([C:6]([C@:4]([C:3]([C:2]([N:1]([H:114])[H:115])([H:112])[H:113])([H:110])[H:111])([O:5][H:73])[H:109])=[O:7])[H:108])([H:74])[C:10]([H:75])([H:76])[C@@:11]([N:12]([H:77])[H:78])([H:79])[C@:13]([O:14][C@@:15]3([H:80])[O:16][C@@:17]([C:18]([N:19]([H:81])[H:82])([H:83])[H:84])([H:85])[C@:20]([O:21][H:86])([H:87])[C@@:22]([O:23][H:88])([H:89])[C@:24]3([O:25][H:90])[H:91])([H:92])[C@@:26]2([O:27][H:93])[H:94])([H:95])[O:31][C@@:32]([C:33]([O:34][H:96])([H:97])[H:98])([H:99])[C@:35]([O:36][H:100])([H:101])[C@@:37]1([N:38]([H:102])[H:103])[H:104].[N:41]([C:42]1:[N:43]:[C:44]2:[C:45](:[N:46]:[C:47]([H:116]):[N:48]:2[C@:49]2([H:117])[O:50][C@@:51]([C:52]([O:53][P:54](=[O:55])([O:56][H:118])[O:57][P:58](=[O:59])([O:60][H:119])[O:61][P:62](=[O:63])([O:64][H:120])[O:65][H:121])([H:122])[H:123])([H:124])[C@:66]([O:67][H:125])([H:126])[C@:68]2([O:69][H:127])[H:128]):[C:70](=[O:71]):[N:72]:1[H:129])([H:130])[H:131]>>[N:1]([C:2]([C:3]([C@:4]([O:5][H:73])([C:6](=[O:7])[N:8]([C@:9]1([H:74])[C:10]([H:75])([H:76])[C@@:11]([N:12]([H:77])[H:78])([H:79])[C@:13]([O:14][C@@:15]2([H:80])[O:16][C@@:17]([C:18]([N:19]([H:81])[H:82])([H:83])[H:84])([H:85])[C@:20]([O:21][H:86])([H:87])[C@@:22]([O:23][H:88])([H:89])[C@:24]2([O:25][H:90])[H:91])([H:92])[C@@:26]([O:27][H:93])([H:94])[C@:28]1([O:29][C@@:30]1([H:95])[O:31][C@@:32]([C:33]([O:34][H:96])([H:97])[H:98])([H:99])[C@:35]([O:36][H:100])([H:101])[C@@:37]([N:38]([H:102])[H:103])([H:104])[C@:39]1([O:40][P:62](=[O:63])([O:64][H:120])[O:65][H:121])[H:106])[H:107])[H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115].[H][O:61][P:58]([O:57][P:54]([O:53][C:52]([C@@:51]1([H:124])[O:50][C@:49]([N:48]2:[C:44]3:[N:43]:[C:42]([N:41]([H:130])[H:131]):[N:72]([H:129]):[C:70](=[O:71]):[C:45]:3:[N:46]:[C:47]:2[H:116])([H:117])[C@@:68]([O:69][H:127])([H:128])[C@@:66]1([O:67][H:125])[H:126])([H:122])[H:123])(=[O:55])[O:56][H:118])(=[O:59])[O:60][H:119]