SMIRKS
[H]C1:C(N([H])[C:40]([C@@:32]([N:31]([C:29]([C@@:23]([N:22]([C:20]([C@@:19]2([H:104])[N:15]([C:13]([C@@:5]([N:4]([C:2]([C:1]([H:107])([H:108])[H:109])=[O:3])[H:106])([C:6]([C:7]([C:8]([N:9]([C:10](=[N:11][H:56])[N:12]([H:57])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])[H:105])=[O:14])[C:16]([H:66])([H:67])[C:17]([H:68])([H:69])[C:18]2([H:70])[H:71])=[O:21])[H:103])([C:24]([C:25]([C:26]([C:27]([N:28]([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])[H:102])=[O:30])[H:101])([C:33]([C:34]([C:35]([N:36]([C:37](=[N:38][H:82])[N:39]([H:83])[H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:100])=[O:41]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])[H]):C:2:C:1[H].[H][O:55][H:110]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([C:7]([C:8]([N:9]([C:10](=[N:11][H:56])[N:12]([H:57])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([C:13](=[O:14])[N:15]1[C:16]([H:66])([H:67])[C:17]([H:68])([H:69])[C:18]([H:70])([H:71])[C@:19]1([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]([C:26]([C:27]([N:28]([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34]([C:35]([N:36]([C:37](=[N:38][H:82])[N:39]([H:83])[H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])([C:40](=[O:41])[O:55][H:110])[H:100])[H:101])[H:102])[H:103])[H:104])[H:105])[H:106])([H:107])([H:108])[H:109]
Derived Operators
EVODEX.1-F378 - Elemental Balance
| O | -2 |
| C | -10 |
| N | -1 |
| H | -9 |
EVODEX.1-M379 - Mass Difference
-175.06337
EVODEX.1-E1171 - Reaction Operator E
[#6:19]-[#6:20](=[#8:21])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])-[H].[#8:35](-[H:75])-[H]>>[#6:19]-[#6:20](=[#8:21])-[#8:35]-[H:75]
EVODEX.1-C1125 - Reaction Operator C
([H]-[#6]1:[#6](-[#7](-[H])-[#6:40]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H].[#6@@:19]).[H]-[#8:55]>>([#6:40]-[#8:55].[#6@:19])
EVODEX.1-N1392 - Reaction Operator N
([H]-[#6]1:[#6](-[#7](-[H])-[#6:40](-[#6@@:32])=[#8:41]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H].[#6:20]-[#6@@:19](-[H:104])(-[#7:15])-[#6:18]).[H]-[#8:55]-[H:110]>>([#7:15]-[#6@@:19](-[#6:18])(-[#6:20])-[H:104].[#6:40](-[#6@@:32])(=[#8:41])-[#8:55]-[H:110])
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R5950
[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([C:7]([C:8]([N:9]([C:10](=[N:11][H:56])[N:12]([H:57])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([C:13](=[O:14])[N:15]1[C:16]([H:66])([H:67])[C:17]([H:68])([H:69])[C:18]([H:70])([H:71])[C@:19]1([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]([C:26]([C:27]([N:28]([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34]([C:35]([N:36]([C:37](=[N:38][H:82])[N:39]([H:83])[H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])([C:40](=[O:41])[N:42]([C:43]1:[C:44]([H:92]):[C:45]([H:93]):[C:46]2:[C:47]([C:48]([H:94])([H:95])[H:96]):[C:49]([H:97]):[C:50](=[O:51]):[O:52]:[C:53]:2:[C:54]:1[H:98])[H:99])[H:100])[H:101])[H:102])[H:103])[H:104])[H:105])[H:106])([H:107])([H:108])[H:109].[H][O:55][H:110]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([C:7]([C:8]([N:9]([C:10](=[N:11][H:56])[N:12]([H:57])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([C:13](=[O:14])[N:15]1[C:16]([H:66])([H:67])[C:17]([H:68])([H:69])[C:18]([H:70])([H:71])[C@:19]1([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]([C:26]([C:27]([N:28]([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34]([C:35]([N:36]([C:37](=[N:38][H:82])[N:39]([H:83])[H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])([C:40](=[O:41])[O:55][H:110])[H:100])[H:101])[H:102])[H:103])[H:104])[H:105])[H:106])([H:107])([H:108])[H:109].[H][N:42]([C:43]1:[C:44]([H:92]):[C:45]([H:93]):[C:46]2:[C:47]([C:48]([H:94])([H:95])[H:96]):[C:49]([H:97]):[C:50](=[O:51]):[O:52]:[C:53]:2:[C:54]:1[H:98])[H:99]