SMIRKS
[H][C:20]([C:19]1([C:21]([H:43])([H:44])[H:45])[S:18][C:17]2([H:39])[C@@:13]([N:12]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:65])([H:66])[H:67])([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])([H:57])[H:58])([H:55])[H:56])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])=[O:11])[H:48])([H:38])[C:14](=[O:15])[N:16]2[C:22]1([H])[C:23](=[O:24])[O:25][H:46])([H:40])[H:41].[H]OC(=O)[C:31]([C:30]([C:29]([C:27](=[O:26])[O:28][H:68])([H:72])[H:73])([H:70])[H:71])=[O:32].O=[O:36]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10](=[O:11])[N:12]([C@:13]1([H:38])[C:14](=[O:15])[N:16]2[C:17]1([H:39])[S:18][C:20]([H:40])([H:41])[C:19]([C:21]([H:43])([H:44])[H:45])=[C:22]2[C:23](=[O:24])[O:25][H:46])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])([H:66])[H:67].[H][O:36][C:31]([C:30]([C:29]([C:27](=[O:26])[O:28][H:68])([H:72])[H:73])([H:70])[H:71])=[O:32]
Derived Operators
EVODEX.1-F62 - Elemental Balance
| O | -3 |
| C | -1 |
| H | -2 |
EVODEX.1-M102 - Mass Difference
-62.00035999999999
EVODEX.1-E599 - Reaction Operator E
[#6:1](-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:18]-[#6:19]-1(-[#6:20]=[#8:21])-[H])(-[H:48])(-[H:49])-[H].[#6:27]-[#6:28](=[#8:29])-[#6](=[#8])-[#8]-[H].[#8:33]=[#8]>>[#6:1]1(-[H:48])(-[H:49])-[#6:2](-[#6:3])=[#6:19](-[#6:20]=[#8:21])-[#7:18]-[#6:5]-[#16:4]-1.[#6:27]-[#6:28](=[#8:29])-[#8:33]-[H]
EVODEX.1-C1203 - Reaction Operator C
([H]-[#6:20]-[#6:19](-[#16:18])-[#6:22]-[H].[#6@@:13]).[H]-[#8]-[#6](=[#8])-[#6:31].[#8]=[#8:36]>>([#16:18]-[#6:20]-[#6:19]=[#6:22].[#6@:13]).[H]-[#8:36]-[#6:31]
EVODEX.1-N1492 - Reaction Operator N
[H]-[#6:20](-[#6:19]1(-[#6:21])-[#16:18]-[#6:17]2-[#6@@:13](-[#7:12])(-[H:38])-[#6:14]-[#7:16]-2-[#6:22]-1(-[H])-[#6:23])(-[H:40])-[H:41].[H]-[#8]-[#6](=[#8])-[#6:31](-[#6:30])=[#8:32].[#8]=[#8:36]>>[#7:12]-[#6@:13]1(-[H:38])-[#6:14]-[#7:16]2-[#6:17]-1-[#16:18]-[#6:20](-[H:40])(-[H:41])-[#6:19](-[#6:21])=[#6:22]-2-[#6:23].[H]-[#8:36]-[#6:31](-[#6:30])=[#8:32]
EVODEX.1-Em283 - Reaction Operator Em
[H]-[#6:12]-[#6:11]1(-[#6:10])-[#16:13]-[#6:14]-[#7:28]-[#6:29]-1(-[H])-[#6:30]=[#8:31].[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6].[#8]=[#8:34]>>[#6:10]-[#6:11]1=[#6:29](-[#6:30]=[#8:31])-[#7:28]-[#6:14]-[#16:13]-[#6:12]-1.[H]-[#8:34]-[#6:5](-[#6:4])=[#8:6]
EVODEX.1-Cm201 - Reaction Operator Cm
[H]-[#6:12]-[#6:11](-[#16:13])-[#6:29]-[H].[#6]-[#6:5].[#8]=[#8:34]>>[#6:11](=[#6:29])-[#6:12]-[#16:13].[H]-[#8:34]-[#6:5]
EVODEX.1-Nm281 - Reaction Operator Nm
[H]-[#6:12]-[#6:11]1(-[#6:10])-[#16:13]-[#6:14]-[#7:28]-[#6:29]-1(-[H])-[#6:30].[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6].[#8]=[#8:34]>>[#6:10]-[#6:11]1=[#6:29](-[#6:30])-[#7:28]-[#6:14]-[#16:13]-[#6:12]-1.[H]-[#8:34]-[#6:5](-[#6:4])=[#8:6]
Source Full Reactions
EVODEX.1-R577
[H][C:20]([C:19]1([C:21]([H:43])([H:44])[H:45])[S:18][C:17]2([H:39])[C@@:13]([N:12]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:65])([H:66])[H:67])([H:63])[H:64])([H:61])[H:62])([H:59])[H:60])([H:57])[H:58])([H:55])[H:56])([H:53])[H:54])([H:51])[H:52])([H:49])[H:50])=[O:11])[H:48])([H:38])[C:14](=[O:15])[N:16]2[C:22]1([H])[C:23](=[O:24])[O:25][H:46])([H:40])[H:41].[H][O:35][C:33]([C:31]([C:30]([C:29]([C:27](=[O:26])[O:28][H:68])([H:72])[H:73])([H:70])[H:71])=[O:32])=[O:34].[O:36]=[O:37]>>[C:33](=[O:34])=[O:35].[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10](=[O:11])[N:12]([C@:13]1([H:38])[C:14](=[O:15])[N:16]2[C:17]1([H:39])[S:18][C:20]([H:40])([H:41])[C:19]([C:21]([H:43])([H:44])[H:45])=[C:22]2[C:23](=[O:24])[O:25][H:46])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])([H:66])[H:67].[H][O:36][C:31]([C:30]([C:29]([C:27](=[O:26])[O:28][H:68])([H:72])[H:73])([H:70])[H:71])=[O:32].[H][O:37][H]