SMIRKS
[H]OC(=O)[C@@]1([H])N([C:41]([C@@:33]([N:32]([C:30]([C@@:22]([N:21]([C:19]([C@@:11]([N:10]([C:8]([C:7]2:[C:2]([N:1]([H:91])[H:92]):[C:3]([H:52]):[C:4]([H:53]):[C:5]([H:54]):[C:6]:2[H:55])=[O:9])[H:90])([C:12]([C:13]2:[C:14]([H:56]):[C:15]([H:57]):[C:16]([H:58]):[C:17]([H:59]):[C:18]:2[H:60])([H:61])[H:62])[H:89])=[O:20])[H:88])([C:23]([C:24]2:[C:25]([H:63]):[C:26]([H:64]):[C:27]([H:65]):[C:28]([H:66]):[C:29]:2[H:67])([H:68])[H:69])[H:87])=[O:31])[H:86])([C:34]([C:35]2:[C:36]([H:70]):[C:37]([H:71]):[C:38]([H:72]):[C:39]([H:73]):[C:40]:2[H:74])([H:75])[H:76])[H:85])=[O:42])C([H])([H])C([H])([H])C1([H])[H].[H][O:51][H:93]>>[N:1]([C:2]1:[C:3]([H:52]):[C:4]([H:53]):[C:5]([H:54]):[C:6]([H:55]):[C:7]:1[C:8](=[O:9])[N:10]([C@@:11]([C:12]([C:13]1:[C:14]([H:56]):[C:15]([H:57]):[C:16]([H:58]):[C:17]([H:59]):[C:18]:1[H:60])([H:61])[H:62])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:63]):[C:26]([H:64]):[C:27]([H:65]):[C:28]([H:66]):[C:29]:1[H:67])([H:68])[H:69])([C:30](=[O:31])[N:32]([C@@:33]([C:34]([C:35]1:[C:36]([H:70]):[C:37]([H:71]):[C:38]([H:72]):[C:39]([H:73]):[C:40]:1[H:74])([H:75])[H:76])([C:41](=[O:42])[O:51][H:93])[H:85])[H:86])[H:87])[H:88])[H:89])[H:90])([H:91])[H:92]
Derived Operators
EVODEX.1-F255 - Elemental Balance
| O | -2 |
| C | -5 |
| N | -1 |
| H | -9 |
EVODEX.1-M307 - Mass Difference
-115.06337
EVODEX.1-E983 - Reaction Operator E
[#8]=[#6](-[#8]-[H])-[#6]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6:10](=[#8:11])-[#6:12].[#8:1](-[H:24])-[H]>>[#8:1](-[#6:10](=[#8:11])-[#6:12])-[H:24]
EVODEX.1-C586 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6:55])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H].[H]-[#8:65]>>[#6:55]-[#8:65]
EVODEX.1-N742 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6:55](-[#6@@:48])=[#8:56])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H].[H]-[#8:65]-[H:128]>>[#6:55](-[#6@@:48])(=[#8:56])-[#8:65]-[H:128]
EVODEX.1-Em52 - Reaction Operator Em
[#6]-[#7](-[#6:55](-[#6:48])=[#8:56])-[#6].[H]-[#8:65]>>[#6:48]-[#6:55](=[#8:56])-[#8:65]
EVODEX.1-Nm59 - Reaction Operator Nm
[#6]-[#7](-[#6:55](-[#6:48])=[#8:56])-[#6].[H]-[#8:65]>>[#6:48]-[#6:55](=[#8:56])-[#8:65]
Source Full Reactions
EVODEX.1-R5728
[N:1]([C:2]1:[C:3]([H:52]):[C:4]([H:53]):[C:5]([H:54]):[C:6]([H:55]):[C:7]:1[C:8](=[O:9])[N:10]([C@@:11]([C:12]([C:13]1:[C:14]([H:56]):[C:15]([H:57]):[C:16]([H:58]):[C:17]([H:59]):[C:18]:1[H:60])([H:61])[H:62])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:63]):[C:26]([H:64]):[C:27]([H:65]):[C:28]([H:66]):[C:29]:1[H:67])([H:68])[H:69])([C:30](=[O:31])[N:32]([C@@:33]([C:34]([C:35]1:[C:36]([H:70]):[C:37]([H:71]):[C:38]([H:72]):[C:39]([H:73]):[C:40]:1[H:74])([H:75])[H:76])([C:41](=[O:42])[N:43]1[C:44]([H:77])([H:78])[C:45]([H:79])([H:80])[C:46]([H:81])([H:82])[C@:47]1([C:48](=[O:49])[O:50][H:83])[H:84])[H:85])[H:86])[H:87])[H:88])[H:89])[H:90])([H:91])[H:92].[H][O:51][H:93]>>[N:1]([C:2]1:[C:3]([H:52]):[C:4]([H:53]):[C:5]([H:54]):[C:6]([H:55]):[C:7]:1[C:8](=[O:9])[N:10]([C@@:11]([C:12]([C:13]1:[C:14]([H:56]):[C:15]([H:57]):[C:16]([H:58]):[C:17]([H:59]):[C:18]:1[H:60])([H:61])[H:62])([C:19](=[O:20])[N:21]([C@@:22]([C:23]([C:24]1:[C:25]([H:63]):[C:26]([H:64]):[C:27]([H:65]):[C:28]([H:66]):[C:29]:1[H:67])([H:68])[H:69])([C:30](=[O:31])[N:32]([C@@:33]([C:34]([C:35]1:[C:36]([H:70]):[C:37]([H:71]):[C:38]([H:72]):[C:39]([H:73]):[C:40]:1[H:74])([H:75])[H:76])([C:41](=[O:42])[O:51][H:93])[H:85])[H:86])[H:87])[H:88])[H:89])[H:90])([H:91])[H:92].[H][N:43]1[C:44]([H:77])([H:78])[C:45]([H:79])([H:80])[C:46]([H:81])([H:82])[C@:47]1([C:48](=[O:49])[O:50][H:83])[H:84]