SMIRKS
[H]C1:C(N([H])[C:11](=[O:12])[C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:56])[N:20]([H:57])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([N:21]([C:22](=[O:23])[C:24]([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]([C:31]([H:66])([H:67])[H:68])([C:32]([H:69])([H:70])[H:71])[H:72])([H:73])[H:74])([N:33]([C:34](=[O:35])[C@:36]([C:37]([O:38][H:75])([H:76])[H:77])([N:39]([C:40](=[O:41])[O:42][C:43]([C:44]2:[C:45]([H:78]):[C:46]([H:79]):[C:47]([H:80]):[C:48]([H:81]):[C:49]:2[H:82])([H:83])[H:84])[H:85])[H:86])[H:87])[H:88])[H:89])([H:90])[H:91])[H:92])[H:93]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])[H]):C:2:C:1[H].[H][O:53][H:100]>>[C:11](=[O:12])([C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:56])[N:20]([H:57])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([N:21]([C:22](=[O:23])[C:24]([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]([C:31]([H:66])([H:67])[H:68])([C:32]([H:69])([H:70])[H:71])[H:72])([H:73])[H:74])([N:33]([C:34](=[O:35])[C@:36]([C:37]([O:38][H:75])([H:76])[H:77])([N:39]([C:40](=[O:41])[O:42][C:43]([C:44]1:[C:45]([H:78]):[C:46]([H:79]):[C:47]([H:80]):[C:48]([H:81]):[C:49]:1[H:82])([H:83])[H:84])[H:85])[H:86])[H:87])[H:88])[H:89])([H:90])[H:91])[H:92])[H:93])[O:53][H:100]
Derived Operators
EVODEX.1-F378 - Elemental Balance
| O | -2 |
| C | -10 |
| N | -1 |
| H | -9 |
EVODEX.1-M379 - Mass Difference
-175.06337
EVODEX.1-E1171 - Reaction Operator E
[#6:19]-[#6:20](=[#8:21])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])-[H].[#8:35](-[H:75])-[H]>>[#6:19]-[#6:20](=[#8:21])-[#8:35]-[H:75]
EVODEX.1-C1127 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:11]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:53]>>[#6:11]-[#8:53]
EVODEX.1-N1394 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:11](=[#8:12])-[#6@:13]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:53]-[H:100]>>[#6:11](=[#8:12])(-[#6@:13])-[#8:53]-[H:100]
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-R5875
[C:1]([C:2]1:[C:3]([H:54]):[C:4](=[O:5]):[O:6]:[C:7]2:[C:8]([H:55]):[C:9]([N:10]([C:11](=[O:12])[C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:56])[N:20]([H:57])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([N:21]([C:22](=[O:23])[C:24]([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]([C:31]([H:66])([H:67])[H:68])([C:32]([H:69])([H:70])[H:71])[H:72])([H:73])[H:74])([N:33]([C:34](=[O:35])[C@:36]([C:37]([O:38][H:75])([H:76])[H:77])([N:39]([C:40](=[O:41])[O:42][C:43]([C:44]3:[C:45]([H:78]):[C:46]([H:79]):[C:47]([H:80]):[C:48]([H:81]):[C:49]:3[H:82])([H:83])[H:84])[H:85])[H:86])[H:87])[H:88])[H:89])([H:90])[H:91])[H:92])[H:93])[H:94]):[C:50]([H:95]):[C:51]([H:96]):[C:52]:1:2)([H:97])([H:98])[H:99].[H][O:53][H:100]>>[C:11](=[O:12])([C@:13]([C:14]([C:15]([C:16]([N:17]([C:18](=[N:19][H:56])[N:20]([H:57])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65])([N:21]([C:22](=[O:23])[C:24]([N:25]([C:26](=[O:27])[C@:28]([C:29]([C:30]([C:31]([H:66])([H:67])[H:68])([C:32]([H:69])([H:70])[H:71])[H:72])([H:73])[H:74])([N:33]([C:34](=[O:35])[C@:36]([C:37]([O:38][H:75])([H:76])[H:77])([N:39]([C:40](=[O:41])[O:42][C:43]([C:44]1:[C:45]([H:78]):[C:46]([H:79]):[C:47]([H:80]):[C:48]([H:81]):[C:49]:1[H:82])([H:83])[H:84])[H:85])[H:86])[H:87])[H:88])[H:89])([H:90])[H:91])[H:92])[H:93])[O:53][H:100].[H][N:10]([C:9]1:[C:8]([H:55]):[C:7]2:[O:6]:[C:4](=[O:5]):[C:3]([H:54]):[C:2]([C:1]([H:97])([H:98])[H:99]):[C:52]:2:[C:51]([H:96]):[C:50]:1[H:95])[H:94]