EVODEX.1-P2712 - Partial Reaction

SMIRKS

[H][S:40][C:39]([C@@:37]([C:35]([N:34]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:106])([H:107])[H:108])([H:104])[H:105])([H:102])[H:103])([C:44](=[O:45])[N:46]([C@@:47]([C:48]([O:49][H:95])([H:96])[H:97])([C:50](=[O:51])[O:52][H:98])[H:99])[H:100])[H:101])[H:94])=[O:32])([C@@:41]([C:42]([H:88])([H:89])[H:90])([O:43][H:91])[H:92])[H:93])[H:87])=[O:36])([N:38]([H:81])[H:82])[H:86])([H:84])[H:85]>>[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:40][C:39]([C@@:37]([C:35]([N:34]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:106])([H:107])[H:108])([H:104])[H:105])([H:102])[H:103])([C:44](=[O:45])[N:46]([C@@:47]([C:48]([O:49][H:95])([H:96])[H:97])([C:50](=[O:51])[O:52][H:98])[H:99])[H:100])[H:101])[H:94])=[O:32])([C@@:41]([C:42]([H:88])([H:89])[H:90])([O:43][H:91])[H:92])[H:93])[H:87])=[O:36])([N:38]([H:81])[H:82])[H:86])([H:84])[H:85])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-R3438

[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:40][C:39]([C@@:37]([C:35]([N:34]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:106])([H:107])[H:108])([H:104])[H:105])([H:102])[H:103])([C:44](=[O:45])[N:46]([C@@:47]([C:48]([O:49][H:95])([H:96])[H:97])([C:50](=[O:51])[O:52][H:98])[H:99])[H:100])[H:101])[H:94])=[O:32])([C@@:41]([C:42]([H:88])([H:89])[H:90])([O:43][H:91])[H:92])[H:93])[H:87])=[O:36])([N:38]([H:81])[H:82])[H:86])([H:84])[H:85]>>[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:40][C:39]([C@@:37]([C:35]([N:34]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:106])([H:107])[H:108])([H:104])[H:105])([H:102])[H:103])([C:44](=[O:45])[N:46]([C@@:47]([C:48]([O:49][H:95])([H:96])[H:97])([C:50](=[O:51])[O:52][H:98])[H:99])[H:100])[H:101])[H:94])=[O:32])([C@@:41]([C:42]([H:88])([H:89])[H:90])([O:43][H:91])[H:92])[H:93])[H:87])=[O:36])([N:38]([H:81])[H:82])[H:86])([H:84])[H:85])([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]