EVODEX.1-P2702 - Partial Reaction

SMIRKS

[H][S:48][C:47]([C@@:45]([C:43]([N:42]([C@:37]([C:35]([N:34]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:116])([H:117])[H:118])([H:114])[H:115])([H:112])[H:113])([C:52](=[O:53])[O:54][H:110])[H:111])[H:109])=[O:32])([C:49]([C:50]([H:101])([H:102])[H:103])([C:51]([H:104])([H:105])[H:106])[H:107])[H:108])[H:100])=[O:36])([C:38]([C:39]([C:40]([H:83])([H:84])[H:85])([C:41]([H:86])([H:87])[H:88])[H:89])([H:90])[H:91])[H:99])[H:98])=[O:44])([N:46]([H:92])[H:93])[H:97])([H:95])[H:96]>>[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:48][C:47]([C@@:45]([C:43]([N:42]([C@:37]([C:35]([N:34]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:116])([H:117])[H:118])([H:114])[H:115])([H:112])[H:113])([C:52](=[O:53])[O:54][H:110])[H:111])[H:109])=[O:32])([C:49]([C:50]([H:101])([H:102])[H:103])([C:51]([H:104])([H:105])[H:106])[H:107])[H:108])[H:100])=[O:36])([C:38]([C:39]([C:40]([H:83])([H:84])[H:85])([C:41]([H:86])([H:87])[H:88])[H:89])([H:90])[H:91])[H:99])[H:98])=[O:44])([N:46]([H:92])[H:93])[H:97])([H:95])[H:96])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-R3428

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