SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:41]([C@@:40]1([H:91])[N:36]([C:34]([C@@:31]([N:30]([C:28]([C:27]([N:26]([C:24]([C@@:23]2([H:97])[N:19]([C:17]([C@@:16]3([H:98])[N:12]([C:10]([C@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:107])[N:3]([H:56])[H:57])[H:106])([H:104])[H:105])([H:102])[H:103])([H:100])[H:101])([N:9]([H:58])[H:59])[H:99])=[O:11])[C:13]([H:60])([H:61])[C:14]([H:62])([H:63])[C:15]3([H:64])[H:65])=[O:18])[C:20]([H:66])([H:67])[C:21]([H:68])([H:69])[C:22]2([H:70])[H:71])=[O:25])[H:96])([H:94])[H:95])=[O:29])[H:93])([C:32]([O:33][H:72])([H:73])[H:74])[H:92])=[O:35])[C:37]([H:75])([H:76])[C:38]([H:77])([H:78])[C:39]1([H:79])[H:80])=[O:42])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H]>>[H]O[C:41]([C@@:40]1([H:91])[N:36]([C:34]([C@@:31]([N:30]([C:28]([C:27]([N:26]([C:24]([C@@:23]2([H:97])[N:19]([C:17]([C@@:16]3([H:98])[N:12]([C:10]([C@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:107])[N:3]([H:56])[H:57])[H:106])([H:104])[H:105])([H:102])[H:103])([H:100])[H:101])([N:9]([H:58])[H:59])[H:99])=[O:11])[C:13]([H:60])([H:61])[C:14]([H:62])([H:63])[C:15]3([H:64])[H:65])=[O:18])[C:20]([H:66])([H:67])[C:21]([H:68])([H:69])[C:22]2([H:70])[H:71])=[O:25])[H:96])([H:94])[H:95])=[O:29])[H:93])([C:32]([O:33][H:72])([H:73])[H:74])[H:92])=[O:35])[C:37]([H:75])([H:76])[C:38]([H:77])([H:78])[C:39]1([H:79])[H:80])=[O:42]
Derived Operators
EVODEX.1-F197 - Elemental Balance
| O | -1 |
| C | -9 |
| N | -1 |
| H | -9 |
EVODEX.1-M177 - Mass Difference
-147.06847
EVODEX.1-E898 - Reaction Operator E
[#6:7]-[#6:8](=[#8:9])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]>>[#8](-[#6:8](-[#6:7])=[#8:9])-[H]
EVODEX.1-C615 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:8])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#8]-[#6:8]
EVODEX.1-N770 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:8](-[#6:7])=[#8:9])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#8]-[#6:8](-[#6:7])=[#8:9]
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-R5715
[N:1](=[C:2]([N:3]([H:56])[H:57])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([H:58])[H:59])([C:10](=[O:11])[N:12]1[C:13]([H:60])([H:61])[C:14]([H:62])([H:63])[C:15]([H:64])([H:65])[C@:16]1([C:17](=[O:18])[N:19]1[C:20]([H:66])([H:67])[C:21]([H:68])([H:69])[C:22]([H:70])([H:71])[C@:23]1([C:24](=[O:25])[N:26]([C:27]([C:28](=[O:29])[N:30]([C@@:31]([C:32]([O:33][H:72])([H:73])[H:74])([C:34](=[O:35])[N:36]1[C:37]([H:75])([H:76])[C:38]([H:77])([H:78])[C:39]([H:79])([H:80])[C@:40]1([C:41](=[O:42])[N:43]([C@@:44]([C:45]([C:46]1:[C:47]([H:81]):[C:48]([H:82]):[C:49]([H:83]):[C:50]([H:84]):[C:51]:1[H:85])([H:86])[H:87])([C:52](=[O:53])[O:54][H:88])[H:89])[H:90])[H:91])[H:92])[H:93])([H:94])[H:95])[H:96])[H:97])[H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])[H:106])[H:107].[H][O:55][H:108]>>[H][N:43]([C@@:44]([C:45]([C:46]1:[C:47]([H:81]):[C:48]([H:82]):[C:49]([H:83]):[C:50]([H:84]):[C:51]:1[H:85])([H:86])[H:87])([C:52](=[O:53])[O:54][H:88])[H:89])[H:90].[N:1](=[C:2]([N:3]([H:56])[H:57])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([H:58])[H:59])([C:10](=[O:11])[N:12]1[C:13]([H:60])([H:61])[C:14]([H:62])([H:63])[C:15]([H:64])([H:65])[C@:16]1([C:17](=[O:18])[N:19]1[C:20]([H:66])([H:67])[C:21]([H:68])([H:69])[C:22]([H:70])([H:71])[C@:23]1([C:24](=[O:25])[N:26]([C:27]([C:28](=[O:29])[N:30]([C@@:31]([C:32]([O:33][H:72])([H:73])[H:74])([C:34](=[O:35])[N:36]1[C:37]([H:75])([H:76])[C:38]([H:77])([H:78])[C:39]([H:79])([H:80])[C@:40]1([C:41](=[O:42])[O:55][H:108])[H:91])[H:92])[H:93])([H:94])[H:95])[H:96])[H:97])[H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])[H:106])[H:107]