EVODEX.1-P2717 - Partial Reaction

SMIRKS

[H][S:52][C:51]([C@@:49]([C:47]([N:46]([C@:37]([C:35]([N:34]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:118])([H:119])[H:120])([H:116])[H:117])([H:114])[H:115])([C:56](=[O:57])[O:58][H:112])[H:113])[H:111])=[O:32])([C:53]([C:54]([H:103])([H:104])[H:105])([C:55]([H:106])([H:107])[H:108])[H:109])[H:110])[H:102])=[O:36])([C:38]([C:39]1:[C:40]([H:87]):[C:41]([H:88]):[C:42]([O:43][H:89]):[C:44]([H:90]):[C:45]:1[H:91])([H:92])[H:93])[H:101])[H:100])=[O:48])([N:50]([H:94])[H:95])[H:99])([H:97])[H:98]>>[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:52][C:51]([C@@:49]([C:47]([N:46]([C@:37]([C:35]([N:34]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:118])([H:119])[H:120])([H:116])[H:117])([H:114])[H:115])([C:56](=[O:57])[O:58][H:112])[H:113])[H:111])=[O:32])([C:53]([C:54]([H:103])([H:104])[H:105])([C:55]([H:106])([H:107])[H:108])[H:109])[H:110])[H:102])=[O:36])([C:38]([C:39]1:[C:40]([H:87]):[C:41]([H:88]):[C:42]([O:43][H:89]):[C:44]([H:90]):[C:45]:1[H:91])([H:92])[H:93])[H:101])[H:100])=[O:48])([N:50]([H:94])[H:95])[H:99])([H:97])[H:98])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-R3442

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