SMIRKS
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:43])[C@@:6]([O:7][C@@:8]2([H:44])[C@@:9]([O:10][H:45])([H:46])[C@:11]([O:12][H:47])([H:48])[C@@:13]([O:14][C@@:15]3([H:49])[C@@:16]([O:17][H:50])([H:51])[C@:18]([C:19]([O:20][H:52])([H:53])[H:54])([H:55])[O:21][C@@:22]3([C:23]([O:24][H:56])([H:57])[H:58])[H:59])([H:60])[O:25][C@@:26]2([C:27](=[O:28])[O:29][H:61])[H:62])([H:63])[O:30][C@@:31]([C:32]([O:33][S:34](=[O:35])(=[O:36])[O:37][H:64])([H:65])[H:66])([H:67])[C@:38]([O:39][H:68])([H:69])[C@@:40]1([O:41][H:70])[H:71])[H:72])([H:73])([H:74])[H:75]>>[H]O[C:32]([C@@:31]1([H:67])[O:30][C@:6]([O:7][C@@:8]2([H:44])[C@@:9]([O:10][H:45])([H:46])[C@:11]([O:12][H:47])([H:48])[C@@:13]([O:14][C@@:15]3([H:49])[C@@:16]([O:17][H:50])([H:51])[C@:18]([C:19]([O:20][H:52])([H:53])[H:54])([H:55])[O:21][C@@:22]3([C:23]([O:24][H:56])([H:57])[H:58])[H:59])([H:60])[O:25][C@@:26]2([C:27](=[O:28])[O:29][H:61])[H:62])([H:63])[C@@:5]([N:4]([C:2]([C:1]([H:73])([H:74])[H:75])=[O:3])[H:72])([H:43])[C@:40]([O:41][H:70])([H:71])[C@@:38]1([O:39][H:68])[H:69])([H:65])[H:66].[H][O:33][S:34](=[O:35])(=[O:36])[O:37][H:64]
Derived Operators
EVODEX.1-M2 - Mass Difference
18.010559999999998
EVODEX.1-E349 - Reaction Operator E
[#6:25](-[#6@@:24])(-[#8:26]-[#16:27])(-[H:43])-[H:44]>>[#6:25](-[#6@@:24])(-[#8]-[H])(-[H:43])-[H:44].[#8:26](-[#16:27])-[H]
EVODEX.1-C1003 - Reaction Operator C
([#6:37]-[#8:38].[#6@:3].[#6@:43]-[#6@@:45])>>([H]-[#8]-[#6:37].[#6@@:3].[#6@:45]-[#6@@:43]).[H]-[#8:38]
EVODEX.1-N1246 - Reaction Operator N
[#8:4]-[#6@@:3]1(-[#6@@:2]-[#6@:45](-[#6@@:43](-[#6@@:36](-[#8:35]-1)-[#6:37](-[#8:38]-[#16:39])(-[H:68])-[H:69])(-[#8:44])-[H:72])(-[#8:46])-[H:74])-[H:66]>>[H]-[#8]-[#6:37](-[#6@:36]1-[#8:35]-[#6@@:3](-[#8:4])(-[H:66])-[#6@@:2]-[#6@:45](-[#8:46])(-[H:74])-[#6@@:43]-1(-[#8:44])-[H:72])(-[H:68])-[H:69].[H]-[#8:38]-[#16:39]
EVODEX.1-Em627 - Reaction Operator Em
[#6:5]-[#6:6]-[#8:7]-[#16:8]>>[H]-[#8]-[#6:6]-[#6:5].[H]-[#8:7]-[#16:8]
EVODEX.1-Nm562 - Reaction Operator Nm
[#6:5]-[#6:6]-[#8:7]-[#16:8]>>[H]-[#8]-[#6:6]-[#6:5].[H]-[#8:7]-[#16:8]
Source Full Reactions
EVODEX.1-R5113
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:43])[C@@:6]([O:7][C@@:8]2([H:44])[C@@:9]([O:10][H:45])([H:46])[C@:11]([O:12][H:47])([H:48])[C@@:13]([O:14][C@@:15]3([H:49])[C@@:16]([O:17][H:50])([H:51])[C@:18]([C:19]([O:20][H:52])([H:53])[H:54])([H:55])[O:21][C@@:22]3([C:23]([O:24][H:56])([H:57])[H:58])[H:59])([H:60])[O:25][C@@:26]2([C:27](=[O:28])[O:29][H:61])[H:62])([H:63])[O:30][C@@:31]([C:32]([O:33][S:34](=[O:35])(=[O:36])[O:37][H:64])([H:65])[H:66])([H:67])[C@:38]([O:39][H:68])([H:69])[C@@:40]1([O:41][H:70])[H:71])[H:72])([H:73])([H:74])[H:75].[H][O:42][H:76]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:43])[C@@:6]([O:7][C@@:8]2([H:44])[C@@:9]([O:10][H:45])([H:46])[C@:11]([O:12][H:47])([H:48])[C@@:13]([O:14][C@@:15]3([H:49])[C@@:16]([O:17][H:50])([H:51])[C@:18]([C:19]([O:20][H:52])([H:53])[H:54])([H:55])[O:21][C@@:22]3([C:23]([O:24][H:56])([H:57])[H:58])[H:59])([H:60])[O:25][C@@:26]2([C:27](=[O:28])[O:29][H:61])[H:62])([H:63])[O:30][C@@:31]([C:32]([O:42][H:76])([H:65])[H:66])([H:67])[C@:38]([O:39][H:68])([H:69])[C@@:40]1([O:41][H:70])[H:71])[H:72])([H:73])([H:74])[H:75].[H][O:33][S:34](=[O:35])(=[O:36])[O:37][H:64]