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:3]([C:2]([H])([C:1]([H:100])([H:101])[H:102])[H:98])=[O:4])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[O:54]=[C:55]([O:56][H:103])[C:57]([C:58](=[O:59])[C:60](=[O:61])[O:62][H:104])([H:105])[H:106].[H][O:53][H:107]>>[H][O:59][C@:58]([C@:2]([C:1]([H:100])([H:101])[H:102])([C:3](=[O:4])[O:53][H:107])[H:98])([C:57]([C:55](=[O:54])[O:56][H:103])([H:105])[H:106])[C:60](=[O:61])[O:62][H:104]
Derived Operators
EVODEX.1-F49 - Elemental Balance
| P | -3 |
| O | -16 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -36 |
EVODEX.1-M7 - Mass Difference
-767.1154799999999
EVODEX.1-E554 - Reaction Operator E
[#6:3]-[#6:4](-[#6:5](=[#8:6])-[#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])(-[H:100])-[H].[#6:59]-[#6:60](=[#8:61])-[#6:62]=[#8:63].[#8:55](-[H:113])-[H]>>[#6:3]-[#6:4](-[#6:5](=[#8:6])-[#8:55]-[H:113])(-[#6:60](-[#6:59])(-[#8:61]-[H])-[#6:62]=[#8:63])-[H:100]
EVODEX.1-C119 - Reaction Operator C
[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]-[#6:10]-[#6:9]-[H])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#6:66]=[#8:67].[H]-[#8:60]>>[H]-[#8:67]-[#6@:66]-[#6@:9]-[#6:10]-[#8:60]
EVODEX.1-N439 - Reaction Operator N
[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]-[#6:10](-[#6:9](-[H])(-[#6:8])-[H:106])=[#8:11])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#6:65]-[#6:66](=[#8:67])-[#6:68].[H]-[#8:60]-[H:131]>>[H]-[#8:67]-[#6@:66](-[#6@:9](-[#6:8])(-[#6:10](=[#8:11])-[#8:60]-[H:131])-[H:106])(-[#6:65])-[#6:68]
EVODEX.1-Em486 - Reaction Operator Em
[#6]-[#16]-[#6:10](-[#6:9](-[H])-[#6:8])=[#8:11].[#6:65]-[#6:66](=[#8:67])-[#6:68]=[#8:69].[H]-[#8:60]>>[H]-[#8:67]-[#6:66](-[#6:9](-[#6:8])-[#6:10](=[#8:11])-[#8:60])(-[#6:65])-[#6:68]=[#8:69]
EVODEX.1-Cm143 - Reaction Operator Cm
[#16]-[#6:10]-[#6:9]-[H].[#6:66]=[#8:67].[H]-[#8:60]>>[H]-[#8:67]-[#6:66]-[#6:9]-[#6:10]-[#8:60]
EVODEX.1-Nm437 - Reaction Operator Nm
[#6]-[#16]-[#6:10](-[#6:9](-[H])-[#6:8])=[#8:11].[#6:65]-[#6:66](=[#8:67])-[#6:68].[H]-[#8:60]>>[H]-[#8:67]-[#6:66](-[#6:9](-[#6:8])-[#6:10](=[#8:11])-[#8:60])(-[#6:65])-[#6:68]
Source Full Reactions
EVODEX.1-R2928
[H][C:2]([C:1]([H:100])([H:101])[H:102])([C:3](=[O:4])[S:5][C:6]([C:7]([N:8]([C:9](=[O:10])[C:11]([C:12]([N:13]([C:14](=[O:15])[C@:16]([O:17][H:63])([C:18]([C:19]([H:64])([H:65])[H:66])([C:20]([H:67])([H:68])[H:69])[C:21]([O:22][P:23](=[O:24])([O:25][H:70])[O:26][P:27](=[O:28])([O:29][H:71])[O:30][C:31]([C@@:32]1([H:72])[O:33][C@:34]([N:35]2:[C:36]([H:73]):[N:37]:[C:38]3:[C:39]([N:40]([H:74])[H:75]):[N:41]:[C:42]([H:76]):[N:43]:[C:44]:2:3)([H:77])[C@@:45]([O:46][H:78])([H:79])[C@@:47]1([O:48][P:49](=[O:50])([O:51][H:80])[O:52][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].[O:54]=[C:55]([O:56][H:103])[C:57]([C:58](=[O:59])[C:60](=[O:61])[O:62][H:104])([H:105])[H:106].[H][O:53][H:107]>>[H][O:59][C@:58]([C@:2]([C:1]([H:100])([H:101])[H:102])([C:3](=[O:4])[O:53][H:107])[H:98])([C:57]([C:55](=[O:54])[O:56][H:103])([H:105])[H:106])[C:60](=[O:61])[O:62][H:104].[H][S:5][C:6]([C:7]([N:8]([C:9](=[O:10])[C:11]([C:12]([N:13]([C:14](=[O:15])[C@:16]([O:17][H:63])([C:18]([C:19]([H:64])([H:65])[H:66])([C:20]([H:67])([H:68])[H:69])[C:21]([O:22][P:23](=[O:24])([O:25][H:70])[O:26][P:27](=[O:28])([O:29][H:71])[O:30][C:31]([C@@:32]1([H:72])[O:33][C@:34]([N:35]2:[C:36]([H:73]):[N:37]:[C:38]3:[C:39]([N:40]([H:74])[H:75]):[N:41]:[C:42]([H:76]):[N:43]:[C:44]:2:3)([H:77])[C@@:45]([O:46][H:78])([H:79])[C@@:47]1([O:48][P:49](=[O:50])([O:51][H:80])[O:52][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]