SMIRKS
[H]C1:C(N([H])[C:11](=[O:12])[C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:51])[N:20]([H:52])[H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([N:21]([C:22](=[O:23])[C@:24]2([H:61])[C:25]([H:62])([H:63])[C:26]([H:64])([H:65])[C:27]([H:66])([H:67])[N:28]2[C:29](=[O:30])[C:31]([N:32]([C:33](=[O:34])[C@:35]([C:36]([H:68])([H:69])[H:70])([N:37]([C:38](=[O:39])[O:40][C:41]([C:42]([H:71])([H:72])[H:73])([C:43]([H:74])([H:75])[H:76])[C:44]([H:77])([H:78])[H:79])[H:80])[H:81])[H:82])([H:83])[H:84])[H:85])[H:86]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])[H]):C:2:C:1[H]>>[H]O[C:11](=[O:12])[C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:51])[N:20]([H:52])[H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([N:21]([C:22](=[O:23])[C@:24]1([H:61])[C:25]([H:62])([H:63])[C:26]([H:64])([H:65])[C:27]([H:66])([H:67])[N:28]1[C:29](=[O:30])[C:31]([N:32]([C:33](=[O:34])[C@:35]([C:36]([H:68])([H:69])[H:70])([N:37]([C:38](=[O:39])[O:40][C:41]([C:42]([H:71])([H:72])[H:73])([C:43]([H:74])([H:75])[H:76])[C:44]([H:77])([H:78])[H:79])[H:80])[H:81])[H:82])([H:83])[H:84])[H:85])[H:86]
Derived Operators
EVODEX.1-F228 - Elemental Balance
| O | -1 |
| C | -10 |
| N | -1 |
| H | -7 |
EVODEX.1-M290 - Mass Difference
-157.05281
EVODEX.1-E944 - 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]>>[#6:19]-[#6:20](=[#8:21])-[#8]-[H]
EVODEX.1-C576 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:11]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:11]
EVODEX.1-N732 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:11](=[#8:12])-[#6@@:13]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:11](=[#8:12])-[#6@@:13]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5783
[C:1]([C:2]1:[C:3]([H:49]):[C:4](=[O:5]):[O:6]:[C:7]2:[C:8]([H:50]):[C:9]([N:10]([C:11](=[O:12])[C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:51])[N:20]([H:52])[H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([N:21]([C:22](=[O:23])[C@:24]3([H:61])[C:25]([H:62])([H:63])[C:26]([H:64])([H:65])[C:27]([H:66])([H:67])[N:28]3[C:29](=[O:30])[C:31]([N:32]([C:33](=[O:34])[C@:35]([C:36]([H:68])([H:69])[H:70])([N:37]([C:38](=[O:39])[O:40][C:41]([C:42]([H:71])([H:72])[H:73])([C:43]([H:74])([H:75])[H:76])[C:44]([H:77])([H:78])[H:79])[H:80])[H:81])[H:82])([H:83])[H:84])[H:85])[H:86])[H:87]):[C:45]([H:88]):[C:46]([H:89]):[C:47]:1:2)([H:90])([H:91])[H:92].[H][O:48][H:93]>>[C:11](=[O:12])([C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:51])[N:20]([H:52])[H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([N:21]([C:22](=[O:23])[C@:24]1([H:61])[C:25]([H:62])([H:63])[C:26]([H:64])([H:65])[C:27]([H:66])([H:67])[N:28]1[C:29](=[O:30])[C:31]([N:32]([C:33](=[O:34])[C@:35]([C:36]([H:68])([H:69])[H:70])([N:37]([C:38](=[O:39])[O:40][C:41]([C:42]([H:71])([H:72])[H:73])([C:43]([H:74])([H:75])[H:76])[C:44]([H:77])([H:78])[H:79])[H:80])[H:81])[H:82])([H:83])[H:84])[H:85])[H:86])[O:48][H:93].[H][N:10]([C:9]1:[C:8]([H:50]):[C:7]2:[O:6]:[C:4](=[O:5]):[C:3]([H:49]):[C:2]([C:1]([H:90])([H:91])[H:92]):[C:47]:2:[C:46]([H:89]):[C:45]:1[H:88])[H:87]