EVODEX.1-P2705 - Partial Reaction

SMIRKS

[H][S:46][C:45]([C@@:43]([C:41]([N:40]([C@:34]([C:32]([N:31]([C@:30]([C:28]([N:27]([C@@:26]([C:25]([H:105])([H:106])[H:107])([C:50](=[O:51])[O:52][H:103])[H:104])[H:102])=[O:29])([C@@:47]([C:48]([H:96])([H:97])[H:98])([O:49][H:99])[H:100])[H:101])[H:95])=[O:33])([C:35]([C:36]([C:37]([N:38]([H:81])[H:82])=[O:39])([H:83])[H:84])([H:85])[H:86])[H:94])[H:93])=[O:42])([N:44]([H:87])[H:88])[H:92])([H:90])[H:91]>>[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])[S:46][C:45]([C@@:43]([C:41]([N:40]([C@:34]([C:32]([N:31]([C@:30]([C:28]([N:27]([C@@:26]([C:25]([H:105])([H:106])[H:107])([C:50](=[O:51])[O:52][H:103])[H:104])[H:102])=[O:29])([C@@:47]([C:48]([H:96])([H:97])[H:98])([O:49][H:99])[H:100])[H:101])[H:95])=[O:33])([C:35]([C:36]([C:37]([N:38]([H:81])[H:82])=[O:39])([H:83])[H:84])([H:85])[H:86])[H:94])[H:93])=[O:42])([N:44]([H:87])[H:88])[H:92])([H:90])[H:91])C([H])([H])[H])C([H])([H])[H]

Derived Operators

EVODEX.1-F287 - Elemental Balance

C	15
H	24

EVODEX.1-M37 - Mass Difference

204.18792

EVODEX.1-E1046 - Reaction Operator E

([#6:28]-[#6@:29](-[#7:30]-[#6:31]-[#6@@:33](-[#7:34])(-[#6:53])-[H:110])(-[#6:56])-[H:113].[#6:51]-[#16:52]-[H])>>([#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#16:52]-[#6:51])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H].[#7:34]-[#6@:33](-[#6:31]-[#7:30]-[#6@@:29](-[#6:28])(-[#6:56])-[H:113])(-[#6:53])-[H:110])

EVODEX.1-C31 - Reaction Operator C

[H]-[#16:34]>>[H]-[#6](=[#6](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#16:34])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]

EVODEX.1-N6 - Reaction Operator N

[H]-[#16:34]-[#6:33]>>[H]-[#6](=[#6](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#16:34]-[#6:33])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]

EVODEX.1-Em29 - Reaction Operator Em

[H]-[#16:13]-[#6:12]>>[#6]-[#6](-[H])(-[H])-[#16:13]-[#6:12]

EVODEX.1-Cm27 - Reaction Operator Cm

[H]-[#16:13]>>[#6]-[#16:13]

EVODEX.1-Nm29 - Reaction Operator Nm

[H]-[#16:13]-[#6:12]>>[#6]-[#6](-[H])(-[H])-[#16:13]-[#6:12]

Source Full Reactions

EVODEX.1-R3431

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