SMIRKS
[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S[C:5]([C:4]([C:3]([C:2](=[C:1]([H:102])[H:103])[H:101])([H:99])[H:100])([H:97])[H:98])=[O:6])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H]C([H])([H])C(=O)C([H])([H])C(=O)[O:61][H:104]>>[C:1](=[C:2]([C:3]([C:4]([C:5](=[O:6])[O:61][H:104])([H:97])[H:98])([H:99])[H:100])[H:101])([H:102])[H:103]
Derived Operators
EVODEX.1-F344 - Elemental Balance
| P | -3 |
| O | -18 |
| C | -25 |
| S | -1 |
| N | -7 |
| H | -40 |
EVODEX.1-M350 - Mass Difference
-851.1366
EVODEX.1-E1133 - Reaction Operator E
[#6](-[#6](=[#8])-[#6](-[#6](=[#8])-[#8:7]-[H:62])(-[H])-[H])(-[H])(-[H])-[H].[#6:10]-[#6:12](=[#8:13])-[#16]-[#6](-[#6](-[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6](=[#8])-[#6@](-[#8]-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H]>>[#8:7](-[#6:12](-[#6:10])=[#8:13])-[H:62]
EVODEX.1-C490 - Reaction Operator C
[H]-[#6](-[H])(-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:7].[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:13])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#8:7]-[#6:13]
EVODEX.1-N600 - Reaction Operator N
[H]-[#6](-[H])(-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:7]-[H:63].[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:13](-[#6:11])=[#8:14])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#8:7](-[#6:13](-[#6:11])=[#8:14])-[H:63]
EVODEX.1-Em581 - Reaction Operator Em
[#6]-[#6](=[#8])-[#8:7].[#6]-[#16]-[#6:13](-[#6:11])=[#8:14]>>[#8:7]-[#6:13](-[#6:11])=[#8:14]
EVODEX.1-Nm521 - Reaction Operator Nm
[#6]-[#6](=[#8])-[#8:7].[#6]-[#16]-[#6:13](-[#6:11])=[#8:14]>>[#8:7]-[#6:13](-[#6:11])=[#8:14]
Source Full Reactions
EVODEX.1-R4693
[C:1](=[C:2]([C:3]([C:4]([C:5](=[O:6])[S:7][C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C@:18]([O:19][H:62])([C:20]([C:21]([H:63])([H:64])[H:65])([C:22]([H:66])([H:67])[H:68])[C:23]([O:24][P:25](=[O:26])([O:27][H:69])[O:28][P:29](=[O:30])([O:31][H:70])[O:32][C:33]([C@@:34]1([H:71])[O:35][C@:36]([N:37]2:[C:38]([H:72]):[N:39]:[C:40]3:[C:41]([N:42]([H:73])[H:74]):[N:43]:[C:44]([H:75]):[N:45]:[C:46]:2:3)([H:76])[C@@:47]([O:48][H:77])([H:78])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:79])[O:54][H:80])[H:81])([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])([H:95])[H:96])([H:97])[H:98])([H:99])[H:100])[H:101])([H:102])[H:103].[C:55]([C:56](=[O:57])[C:58]([C:59](=[O:60])[O:61][H:104])([H:105])[H:106])([H:107])([H:108])[H:109]>>[C:1](=[C:2]([C:3]([C:4]([C:5](=[O:6])[O:61][H:104])([H:97])[H:98])([H:99])[H:100])[H:101])([H:102])[H:103].[S:7]([C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C@:18]([O:19][H:62])([C:20]([C:21]([H:63])([H:64])[H:65])([C:22]([H:66])([H:67])[H:68])[C:23]([O:24][P:25](=[O:26])([O:27][H:69])[O:28][P:29](=[O:30])([O:31][H:70])[O:32][C:33]([C@@:34]1([H:71])[O:35][C@:36]([N:37]2:[C:38]([H:72]):[N:39]:[C:40]3:[C:41]([N:42]([H:73])[H:74]):[N:43]:[C:44]([H:75]):[N:45]:[C:46]:2:3)([H:76])[C@@:47]([O:48][H:77])([H:78])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:79])[O:54][H:80])[H:81])([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])([H:95])[H:96])[C:59]([C:58]([C:56]([C:55]([H:107])([H:108])[H:109])=[O:57])([H:105])[H:106])=[O:60]