EVODEX.1-P5144 - Partial Reaction

SMIRKS

[H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])[C:19](=[O:20])[C@:21]([C:22]([C:23](=[O:24])[O:25][H:71])([H:72])[H:73])([N:26]([C:27](=[O:28])[C@@:29]([N:30]([C:31](=[O:32])[C@:33]([C:34]([C:35]([C:36]([H:74])([H:75])[H:76])([C:37]([H:77])([H:78])[H:79])[H:80])([H:81])[H:82])([N:38]([C:39](=[O:40])[C@:41]([C:42]([C:43]([C:44]([H:83])([H:84])[H:85])([C:45]([H:86])([H:87])[H:88])[H:89])([H:90])[H:91])([N:46]([C:47](=[O:48])[C:49]([N:50]([H:92])[H:93])([H:94])[H:95])[H:96])[H:97])[H:98])[H:99])[H:100])([C:51]([C:52]([H:101])([H:102])[H:103])([C:53]([H:104])([H:105])[H:106])[H:107])[H:108])[H:109])[H:110])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H].[H][O:57][H:125].[H][O:58][H:127]>>[H][N:26]([C@:21]([C:19](=[O:20])[O:57][H:125])([C:22]([C:23](=[O:24])[O:25][H:71])([H:72])[H:73])[H:110])[H:109].[C:27](=[O:28])([C@@:29]([N:30]([C:31](=[O:32])[C@:33]([C:34]([C:35]([C:36]([H:74])([H:75])[H:76])([C:37]([H:77])([H:78])[H:79])[H:80])([H:81])[H:82])([N:38]([C:39](=[O:40])[C@:41]([C:42]([C:43]([C:44]([H:83])([H:84])[H:85])([C:45]([H:86])([H:87])[H:88])[H:89])([H:90])[H:91])([N:46]([C:47](=[O:48])[C:49]([N:50]([H:92])[H:93])([H:94])[H:95])[H:96])[H:97])[H:98])[H:99])[H:100])([C:51]([C:52]([H:101])([H:102])[H:103])([C:53]([H:104])([H:105])[H:106])[H:107])[H:108])[O:58][H:127]

Derived Operators

EVODEX.1-F523 - Elemental Balance

O	-4
C	-14
N	-3
H	-27

EVODEX.1-M169 - Mass Difference

-301.20031

EVODEX.1-E1342 - Reaction Operator E

[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[H])-[H])(-[#7](-[#6:19](=[#8:20])-[#6@:21]-[#7:24](-[#6:25](=[#8:26])-[#6@:27])-[H:115])-[H])-[H])-[H])(-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:62](-[H:131])-[H].[#8:63](-[H:133])-[H]>>[#6:19](=[#8:20])(-[#6@:21]-[#7:24](-[H:115])-[H])-[#8:62]-[H:131].[#6:25](=[#8:26])(-[#6@:27])-[#8:63]-[H:133]

EVODEX.1-C644 - Reaction Operator C

([H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:19])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[#7:24]-[#6:25]).[H]-[#8:62].[H]-[#8:63]>>([H]-[#7:24].[#6:19]-[#8:62]).[#6:25]-[#8:63]

EVODEX.1-N799 - Reaction Operator N

[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:19](=[#8:20])-[#6@:21]-[#7:24](-[#6:25](=[#8:26])-[#6@:27])-[H:115])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:62]-[H:131].[H]-[#8:63]-[H:133]>>[H]-[#7:24](-[#6@:21]-[#6:19](=[#8:20])-[#8:62]-[H:131])-[H:115].[#6:25](=[#8:26])(-[#6@:27])-[#8:63]-[H:133]

EVODEX.1-Em653 - Reaction Operator Em

[#6]-[#7](-[H])-[#6:19](=[#8:20])-[#6:21]-[#7:24]-[#6:25](=[#8:26])-[#6:27].[H]-[#8:62].[H]-[#8:63]>>[H]-[#7:24]-[#6:21]-[#6:19](=[#8:20])-[#8:62].[#6:25](=[#8:26])(-[#6:27])-[#8:63]

EVODEX.1-Cm264 - Reaction Operator Cm

([#7]-[#6:19].[#7:24]-[#6:25]).[H]-[#8:62].[H]-[#8:63]>>([H]-[#7:24].[#6:19]-[#8:62]).[#6:25]-[#8:63]

EVODEX.1-Nm586 - Reaction Operator Nm

[#6]-[#7](-[H])-[#6:19](=[#8:20])-[#6:21]-[#7:24]-[#6:25](=[#8:26])-[#6:27].[H]-[#8:62].[H]-[#8:63]>>[H]-[#7:24]-[#6:21]-[#6:19](=[#8:20])-[#8:62].[#6:25](=[#8:26])(-[#6:27])-[#8:63]

Source Full Reactions

EVODEX.1-R5913

[C:1]([C:2]([C:3]([H:59])([H:60])[H:61])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C:9]([N:10]([C:11](=[O:12])[C@:13]([C:14]([C:15]([C:16]([H:62])([H:63])[H:64])([C:17]([H:65])([H:66])[H:67])[H:68])([H:69])[H:70])([N:18]([C:19](=[O:20])[C@:21]([C:22]([C:23](=[O:24])[O:25][H:71])([H:72])[H:73])([N:26]([C:27](=[O:28])[C@@:29]([N:30]([C:31](=[O:32])[C@:33]([C:34]([C:35]([C:36]([H:74])([H:75])[H:76])([C:37]([H:77])([H:78])[H:79])[H:80])([H:81])[H:82])([N:38]([C:39](=[O:40])[C@:41]([C:42]([C:43]([C:44]([H:83])([H:84])[H:85])([C:45]([H:86])([H:87])[H:88])[H:89])([H:90])[H:91])([N:46]([C:47](=[O:48])[C:49]([N:50]([H:92])[H:93])([H:94])[H:95])[H:96])[H:97])[H:98])[H:99])[H:100])([C:51]([C:52]([H:101])([H:102])[H:103])([C:53]([H:104])([H:105])[H:106])[H:107])[H:108])[H:109])[H:110])[H:111])[H:112])[H:113])([H:114])[H:115])[H:116])([C:54](=[O:55])[O:56][H:117])[H:118])([H:119])[H:120])[H:121])([H:122])([H:123])[H:124].[H][O:57][H:125].[H][O:58][H:127]>>[H][N:26]([C@:21]([C:19](=[O:20])[O:57][H:125])([C:22]([C:23](=[O:24])[O:25][H:71])([H:72])[H:73])[H:110])[H:109].[C:27](=[O:28])([C@@:29]([N:30]([C:31](=[O:32])[C@:33]([C:34]([C:35]([C:36]([H:74])([H:75])[H:76])([C:37]([H:77])([H:78])[H:79])[H:80])([H:81])[H:82])([N:38]([C:39](=[O:40])[C@:41]([C:42]([C:43]([C:44]([H:83])([H:84])[H:85])([C:45]([H:86])([H:87])[H:88])[H:89])([H:90])[H:91])([N:46]([C:47](=[O:48])[C:49]([N:50]([H:92])[H:93])([H:94])[H:95])[H:96])[H:97])[H:98])[H:99])[H:100])([C:51]([C:52]([H:101])([H:102])[H:103])([C:53]([H:104])([H:105])[H:106])[H:107])[H:108])[O:58][H:127].[H][N:18]([C@:13]([C:11]([N:10]([C:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:122])([H:123])[H:124])([C:3]([H:59])([H:60])[H:61])[H:121])([H:119])[H:120])([C:54](=[O:55])[O:56][H:117])[H:118])[H:116])=[O:8])([H:114])[H:115])[H:113])=[O:12])([C:14]([C:15]([C:16]([H:62])([H:63])[H:64])([C:17]([H:65])([H:66])[H:67])[H:68])([H:69])[H:70])[H:112])[H:111]