SMIRKS
[H]C([H])([H])C(=O)C([H])([H])C(=O)[O:7][H:61].[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:11]([C:9]([C:8]([H:106])([H:107])[H:108])([C:10]([H:67])([H:68])[H:69])[H:105])=[O:12])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[O:7]([C:11]([C:9]([C:8]([H:106])([H:107])[H:108])([C:10]([H:67])([H:68])[H:69])[H:105])=[O:12])[H:61]
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-R4700
[C:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[O:7][H:61])([H:62])[H:63])([H:64])([H:65])[H:66].[C:8]([C:9]([C:10]([H:67])([H:68])[H:69])([C:11](=[O:12])[S:13][C:14]([C:15]([N:16]([C:17](=[O:18])[C:19]([C:20]([N:21]([C:22](=[O:23])[C@:24]([O:25][H:70])([C:26]([C:27]([H:71])([H:72])[H:73])([C:28]([H:74])([H:75])[H:76])[C:29]([O:30][P:31](=[O:32])([O:33][H:77])[O:34][P:35](=[O:36])([O:37][H:78])[O:38][C:39]([C@@:40]1([H:79])[O:41][C@:42]([N:43]2:[C:44]([H:80]):[N:45]:[C:46]3:[C:47]([N:48]([H:81])[H:82]):[N:49]:[C:50]([H:83]):[N:51]:[C:52]:2:3)([H:84])[C@@:53]([O:54][H:85])([H:86])[C@@:55]1([O:56][P:57](=[O:58])([O:59][H:87])[O:60][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:108]>>[C:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[S:13][C:14]([C:15]([N:16]([C:17](=[O:18])[C:19]([C:20]([N:21]([C:22](=[O:23])[C@:24]([O:25][H:70])([C:26]([C:27]([H:71])([H:72])[H:73])([C:28]([H:74])([H:75])[H:76])[C:29]([O:30][P:31](=[O:32])([O:33][H:77])[O:34][P:35](=[O:36])([O:37][H:78])[O:38][C:39]([C@@:40]1([H:79])[O:41][C@:42]([N:43]2:[C:44]([H:80]):[N:45]:[C:46]3:[C:47]([N:48]([H:81])[H:82]):[N:49]:[C:50]([H:83]):[N:51]:[C:52]:2:3)([H:84])[C@@:53]([O:54][H:85])([H:86])[C@@:55]1([O:56][P:57](=[O:58])([O:59][H:87])[O:60][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:62])[H:63])([H:64])([H:65])[H:66].[O:7]([C:11]([C:9]([C:8]([H:106])([H:107])[H:108])([C:10]([H:67])([H:68])[H:69])[H:105])=[O:12])[H:61]