SMIRKS
[H]C1:C(N([H])[C:24]([C@@:23]2([H:66])[N:19]([C:17]([C@:5]([C:4]([C:3]([S:2][C:1]([H:72])([H:73])[H:74])([H:70])[H:71])([H:68])[H:69])([N:6]([C:7](=[O:8])[O:9][C:10]([C:11]3:[C:12]([H:43]):[C:13]([H:44]):[C:14]([H:45]):[C:15]([H:46]):[C:16]:3[H:47])([H:48])[H:49])[H:50])[H:67])=[O:18])[C:20]([H:51])([H:52])[C:21]([H:53])([H:54])[C:22]2([H:55])[H:56])=[O:25]):C([H]):C2:C(C([H])([H])C(=O)N([H])[H]):C([H]):C(=O):O:C:2:C:1[H].[H][O:42][H:75]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[O:9][C:10]([C:11]1:[C:12]([H:43]):[C:13]([H:44]):[C:14]([H:45]):[C:15]([H:46]):[C:16]:1[H:47])([H:48])[H:49])[H:50])([C:17](=[O:18])[N:19]1[C:20]([H:51])([H:52])[C:21]([H:53])([H:54])[C:22]([H:55])([H:56])[C@:23]1([C:24](=[O:25])[O:42][H:75])[H:66])[H:67])([H:68])[H:69])([H:70])[H:71])([H:72])([H:73])[H:74]
Derived Operators
EVODEX.1-F480 - Elemental Balance
| C | -11 |
| O | -3 |
| N | -2 |
| H | -10 |
EVODEX.1-M165 - Mass Difference
-218.0692
EVODEX.1-E1295 - Reaction Operator E
[#7](-[#6](=[#8])-[#6](-[#6]1:[#6](-[H]):[#6](=[#8]):[#8]:[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[#6:15](=[#8:16])-[#6@:17])-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])(-[H])-[H].[#8:46](-[H:79])-[H]>>[#6:15](=[#8:16])(-[#6@:17])-[#8:46]-[H:79]
EVODEX.1-C1128 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:24]-[#6@@:23]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H].[H]-[#8:42]>>[#6:24](-[#6@:23])-[#8:42]
EVODEX.1-N1395 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:24](-[#6@@:23](-[H:66])(-[#7:19])-[#6:22])=[#8:25]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H].[H]-[#8:42]-[H:75]>>[#7:19]-[#6@@:23](-[#6:22])(-[#6:24](=[#8:25])-[#8:42]-[H:75])-[H:66]
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-R5821
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[O:9][C:10]([C:11]1:[C:12]([H:43]):[C:13]([H:44]):[C:14]([H:45]):[C:15]([H:46]):[C:16]:1[H:47])([H:48])[H:49])[H:50])([C:17](=[O:18])[N:19]1[C:20]([H:51])([H:52])[C:21]([H:53])([H:54])[C:22]([H:55])([H:56])[C@:23]1([C:24](=[O:25])[N:26]([C:27]1:[C:28]([H:57]):[C:29]([H:58]):[C:30]2:[O:31]:[C:32](=[O:33]):[C:34]([H:59]):[C:35]([C:36]([C:37]([N:38]([H:60])[H:61])=[O:39])([H:62])[H:63]):[C:40]:2:[C:41]:1[H:64])[H:65])[H:66])[H:67])([H:68])[H:69])([H:70])[H:71])([H:72])([H:73])[H:74].[H][O:42][H:75]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[O:9][C:10]([C:11]1:[C:12]([H:43]):[C:13]([H:44]):[C:14]([H:45]):[C:15]([H:46]):[C:16]:1[H:47])([H:48])[H:49])[H:50])([C:17](=[O:18])[N:19]1[C:20]([H:51])([H:52])[C:21]([H:53])([H:54])[C:22]([H:55])([H:56])[C@:23]1([C:24](=[O:25])[O:42][H:75])[H:66])[H:67])([H:68])[H:69])([H:70])[H:71])([H:72])([H:73])[H:74].[H][N:26]([C:27]1:[C:28]([H:57]):[C:29]([H:58]):[C:30]2:[O:31]:[C:32](=[O:33]):[C:34]([H:59]):[C:35]([C:36]([C:37]([N:38]([H:60])[H:61])=[O:39])([H:62])[H:63]):[C:40]:2:[C:41]:1[H:64])[H:65]