SMIRKS
[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:62])([H:63])[H:64])([H:60])[H:61])([H:58])[H:59])([C:7](=[O:8])[O:9][H:56])[H:57])[H:54].[N:23]([C:24]1:[N:25]:[C:26]([H:76]):[N:27]:[C:28]2:[C:29]:1:[N:30]:[C:31]([H:77]):[N:32]:2[C@:33]1([H:78])[O:34][C@@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:79])[O:41][P:42](=[O:43])([O:44][H:80])[O:45][P:46](=[O:47])([O:48][H:81])[O:49][H:82])([H:83])[H:84])([H:85])[C@:50]([O:51][H:86])([H:87])[C@:52]1([O:53][H:88])[H:89])([H:90])[H:91]>>[H]OC1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:62])([H:63])[H:64])([H:60])[H:61])([H:58])[H:59])([C:7](=[O:8])[O:9][H:56])[H:57])[H:54])N([H])[H]):C([H]):C:1[H].[H]O[P:42]([O:41][P:38]([O:37][C:36]([C@@:35]1([H:85])[O:34][C@:33]([N:32]2:[C:28]3:[N:27]:[C:26]([H:76]):[N:25]:[C:24]([N:23]([H:90])[H:91]):[C:29]:3:[N:30]:[C:31]:2[H:77])([H:78])[C@@:52]([O:53][H:88])([H:89])[C@@:50]1([O:51][H:86])[H:87])([H:83])[H:84])(=[O:39])[O:40][H:79])(=[O:43])[O:44][H:80].[H][O:45][P:46](=[O:47])([O:48][H:81])[O:49][H:82]
Derived Operators
EVODEX.1-F88 - Elemental Balance
| O | 3 |
| C | 9 |
| N | 1 |
| H | 11 |
EVODEX.1-M61 - Mass Difference
181.07393
EVODEX.1-E657 - Reaction Operator E
([#8:37]-[#15:38](=[#8:39])(-[#8:40])-[#8:41]-[#15:42].[#8:47]-[#6@@:46](-[#6@@:31])(-[H:61])-[#6@:48](-[#6@:29])(-[#8:49])-[H:63]).[#7:1](-[#6:2])(-[H:69])-[H]>>[#7:1](-[#6:2])(-[#6](-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])=[#8])-[H:69].([#8](-[#15:38](-[#8:37])(=[#8:39])-[#8:40])-[H].[#8:49]-[#6@:48](-[#6@:29])(-[H:63])-[#6@@:46](-[#6@@:31])(-[#8:47])-[H:61]).[#8:41](-[#15:42])-[H]
EVODEX.1-C813 - Reaction Operator C
[H]-[#7:1].([#15:40]-[#8:43].[#6@:48]-[#6@:50])>>[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H].([H]-[#8]-[#15:40].[#6@@:50]-[#6@@:48]).[H]-[#8:43]
EVODEX.1-N1024 - Reaction Operator N
[H]-[#7:1](-[#6@@:2])-[H:57].([#8:39]-[#15:40](=[#8:41])(-[#8:42])-[#8:43]-[#15:44].[#8:49]-[#6@@:48](-[#6@@:33])(-[H:70])-[#6@:50](-[#6@:31])(-[#8:51])-[H:72])>>[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1](-[#6@@:2])-[H:57])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H].([H]-[#8]-[#15:40](-[#8:39])(=[#8:41])-[#8:42].[#8:51]-[#6@:50](-[#6@:31])(-[H:72])-[#6@@:48](-[#6@@:33])(-[#8:49])-[H:70]).[H]-[#8:43]-[#15:44]
EVODEX.1-Em22 - Reaction Operator Em
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
EVODEX.1-Cm36 - Reaction Operator Cm
[H]-[#7:47].[#15:74]-[#8:77]>>[#6]-[#7:47].[#8]-[#15:74].[H]-[#8:77]
EVODEX.1-Nm22 - Reaction Operator Nm
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
Source Full Reactions
EVODEX.1-R7819
[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:62])([H:63])[H:64])([H:60])[H:61])([H:58])[H:59])([C:7](=[O:8])[O:9][H:56])[H:57])[H:54].[N:10]([C@@:11]([C:12]([C:13]1:[C:14]([H:65]):[C:15]([H:66]):[C:16]([O:17][H:67]):[C:18]([H:68]):[C:19]:1[H:69])([H:70])[H:71])([C:20](=[O:21])[O:22][H:72])[H:73])([H:74])[H:75].[N:23]([C:24]1:[N:25]:[C:26]([H:76]):[N:27]:[C:28]2:[C:29]:1:[N:30]:[C:31]([H:77]):[N:32]:2[C@:33]1([H:78])[O:34][C@@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:79])[O:41][P:42](=[O:43])([O:44][H:80])[O:45][P:46](=[O:47])([O:48][H:81])[O:49][H:82])([H:83])[H:84])([H:85])[C@:50]([O:51][H:86])([H:87])[C@:52]1([O:53][H:88])[H:89])([H:90])[H:91]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:20]([C@@:11]([N:10]([H:74])[H:75])([C:12]([C:13]1:[C:14]([H:65]):[C:15]([H:66]):[C:16]([O:17][H:67]):[C:18]([H:68]):[C:19]:1[H:69])([H:70])[H:71])[H:73])=[O:21])[H:54])([C:7](=[O:8])[O:9][H:56])[H:57])([H:58])[H:59])([H:60])[H:61])([H:62])([H:63])[H:64].[O:22]([P:42]([O:41][P:38]([O:37][C:36]([C@@:35]1([H:85])[O:34][C@:33]([N:32]2:[C:28]3:[N:27]:[C:26]([H:76]):[N:25]:[C:24]([N:23]([H:90])[H:91]):[C:29]:3:[N:30]:[C:31]:2[H:77])([H:78])[C@@:52]([O:53][H:88])([H:89])[C@@:50]1([O:51][H:86])[H:87])([H:83])[H:84])(=[O:39])[O:40][H:79])(=[O:43])[O:44][H:80])[H:72].[H][O:45][P:46](=[O:47])([O:48][H:81])[O:49][H:82]