EVODEX.1-P4962 - Partial Reaction

SMIRKS

[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)[N:7]([C@@:8]([C:9]([S:10][C:11](=[O:12])[N:13]([C:14]1:[C:15]([H:61]):[C:16]([H:62]):[C:17]([C:18]([C:19]2:[C:20]([H:63]):[C:21]([H:64]):[C:22]([N:23]([C:24](=[O:25])[S:26][C:27]([C@:28]([N:29]([C:30](=[O:31])[C:32]([C:33]([C@:34]([N:35]([H:65])[H:66])([C:36](=[O:37])[O:38][H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:73])([C:39](=[O:40])[N:41]([C:42]([C:43](=[O:44])[O:45][H:74])([H:75])[H:76])[H:77])[H:78])([H:79])[H:80])[H:81]):[C:46]([H:82]):[C:47]:2[H:83])([H:84])[H:85]):[C:48]([H:86]):[C:49]:1[H:87])[H:88])([H:89])[H:90])([C:50](=[O:51])[N:52]([C:53]([C:54](=[O:55])[O:56][H:91])([H:92])[H:93])[H:94])[H:95])[H:96]>>[H][N:7]([C@@:8]([C:9]([S:10][C:11](=[O:12])[N:13]([C:14]1:[C:15]([H:61]):[C:16]([H:62]):[C:17]([C:18]([C:19]2:[C:20]([H:63]):[C:21]([H:64]):[C:22]([N:23]([C:24](=[O:25])[S:26][C:27]([C@:28]([N:29]([C:30](=[O:31])[C:32]([C:33]([C@:34]([N:35]([H:65])[H:66])([C:36](=[O:37])[O:38][H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:73])([C:39](=[O:40])[N:41]([C:42]([C:43](=[O:44])[O:45][H:74])([H:75])[H:76])[H:77])[H:78])([H:79])[H:80])[H:81]):[C:46]([H:82]):[C:47]:2[H:83])([H:84])[H:85]):[C:48]([H:86]):[C:49]:1[H:87])[H:88])([H:89])[H:90])([C:50](=[O:51])[N:52]([C:53]([C:54](=[O:55])[O:56][H:91])([H:92])[H:93])[H:94])[H:95])[H:96]

Derived Operators

EVODEX.1-F221 - Elemental Balance

O	-3
C	-5
N	-1
H	-7

EVODEX.1-M73 - Mass Difference

-129.04261

EVODEX.1-E932 - Reaction Operator E

[#6:5]-[#7:6](-[#6](=[#8])-[#6](-[#6](-[#6@](-[#7](-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[H:30]>>[#6:5]-[#7:6](-[H:30])-[H]

EVODEX.1-C368 - Reaction Operator C

[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:7]>>[H]-[#7:7]

EVODEX.1-N426 - Reaction Operator N

[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:7](-[#6:8])-[H:28]>>[H]-[#7:7](-[#6:8])-[H:28]

EVODEX.1-Em1 - Reaction Operator Em

[#6]-[#6](=[#8])-[#7:7]-[#6:8]>>[H]-[#7:7]-[#6:8]

EVODEX.1-Cm1 - Reaction Operator Cm

[#6]-[#7:7]>>[H]-[#7:7]

EVODEX.1-Nm1 - Reaction Operator Nm

[#6]-[#6](=[#8])-[#7:7]-[#6:8]>>[H]-[#7:7]-[#6:8]

Source Full Reactions

EVODEX.1-R5745

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