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:4]([C:2]([C:1]([H:125])([H:126])[H:127])([C:3]([H:86])([H:87])[H:88])[H:124])=[O:5])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:83][P:82](=[O:81])([O:84][H:144])[O:85][H:145]>>[H]O[C:4]([C:2]([C:1]([H:125])([H:126])[H:127])([C:3]([H:86])([H:87])[H:88])[H:124])=[O:5].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:83][P:82](=[O:81])([O:84][H:144])[O:85][H:145]
Derived Operators
EVODEX.1-F124 - Elemental Balance
| P | -1 |
| O | -6 |
| C | -11 |
| S | -1 |
| N | -2 |
| H | -21 |
EVODEX.1-M241 - Mass Difference
-340.08592999999996
EVODEX.1-E752 - Reaction Operator E
[#6](-[#6](-[#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])-[#6@@](-[#8]-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](-[#6](=[#8])-[#7](-[#6](-[#6](-[#16]-[#6:49](=[#8:50])-[#6@:51])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#15:85]-[#8:86]-[H]>>[#6:49](=[#8:50])(-[#6@:51])-[#8]-[H].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:86]-[#15:85])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]
EVODEX.1-C779 - 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]-[#6:7])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:86]>>[H]-[#8]-[#6:7].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:86]
EVODEX.1-N990 - 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]-[#6:7](-[#6:6])=[#8:8])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:86]-[#15:85]>>[H]-[#8]-[#6:7](-[#6:6])=[#8:8].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:86]-[#15:85]
EVODEX.1-Em137 - Reaction Operator Em
[#6]-[#16]-[#6:7](-[#6:6])=[#8:8].[H]-[#8:86]-[#15:85]>>[H]-[#8]-[#6:7](-[#6:6])=[#8:8].[#8]-[#15](=[#8])(-[#8])-[#8:86]-[#15:85]
EVODEX.1-Nm170 - Reaction Operator Nm
[#6]-[#16]-[#6:7](-[#6:6])=[#8:8].[H]-[#8:86]-[#15:85]>>[H]-[#8]-[#6:7](-[#6:6])=[#8:8].[#8]-[#15](=[#8])(-[#8])-[#8:86]-[#15:85]
Source Full Reactions
EVODEX.1-R7276
[C:1]([C:2]([C:3]([H:86])([H:87])[H:88])([C:4](=[O:5])[S:6][C:7]([C:8]([N:9]([C:10](=[O:11])[C:12]([C:13]([N:14]([C:15](=[O:16])[C@:17]([O:18][H:89])([C:19]([C:20]([H:90])([H:91])[H:92])([C:21]([H:93])([H:94])[H:95])[C:22]([O:23][P:24](=[O:25])([O:26][H:96])[O:27][P:28](=[O:29])([O:30][H:97])[O:31][C:32]([C@@:33]1([H:98])[O:34][C@:35]([N:36]2:[C:37]([H:99]):[N:38]:[C:39]3:[C:40]([N:41]([H:100])[H:101]):[N:42]:[C:43]([H:102]):[N:44]:[C:45]:2:3)([H:103])[C@@:46]([O:47][H:104])([H:105])[C@@:48]1([O:49][P:50](=[O:51])([O:52][H:106])[O:53][H:107])[H:108])([H:109])[H:110])([H:111])[H:112])[H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:119])([H:120])[H:121])([H:122])[H:123])[H:124])([H:125])([H:126])[H:127].[N:54]([C:55]1:[N:56]:[C:57]([H:128]):[N:58]:[C:59]2:[C:60]:1:[N:61]:[C:62]([H:129]):[N:63]:2[C@:64]1([H:130])[O:65][C@@:66]([C:67]([O:68][P:69](=[O:70])([O:71][H:131])[O:72][P:73](=[O:74])([O:75][H:132])[O:76][H:133])([H:134])[H:135])([H:136])[C@:77]([O:78][H:137])([H:138])[C@:79]1([O:80][H:139])[H:140])([H:141])[H:142].[H][O:83][P:82](=[O:81])([O:84][H:144])[O:85][H:145]>>[C:1]([C:2]([C:3]([H:86])([H:87])[H:88])([C:4](=[O:5])[O:75][H:132])[H:124])([H:125])([H:126])[H:127].[N:54]([C:55]1:[N:56]:[C:57]([H:128]):[N:58]:[C:59]2:[C:60]:1:[N:61]:[C:62]([H:129]):[N:63]:2[C@:64]1([H:130])[O:65][C@@:66]([C:67]([O:68][P:69](=[O:70])([O:71][H:131])[O:72][P:73](=[O:74])([O:76][H:133])[O:83][P:82](=[O:81])([O:84][H:144])[O:85][H:145])([H:134])[H:135])([H:136])[C@:77]([O:78][H:137])([H:138])[C@:79]1([O:80][H:139])[H:140])([H:141])[H:142].[H][S:6][C:7]([C:8]([N:9]([C:10](=[O:11])[C:12]([C:13]([N:14]([C:15](=[O:16])[C@:17]([O:18][H:89])([C:19]([C:20]([H:90])([H:91])[H:92])([C:21]([H:93])([H:94])[H:95])[C:22]([O:23][P:24](=[O:25])([O:26][H:96])[O:27][P:28](=[O:29])([O:30][H:97])[O:31][C:32]([C@@:33]1([H:98])[O:34][C@:35]([N:36]2:[C:37]([H:99]):[N:38]:[C:39]3:[C:40]([N:41]([H:100])[H:101]):[N:42]:[C:43]([H:102]):[N:44]:[C:45]:2:3)([H:103])[C@@:46]([O:47][H:104])([H:105])[C@@:48]1([O:49][P:50](=[O:51])([O:52][H:106])[O:53][H:107])[H:108])([H:109])[H:110])([H:111])[H:112])[H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[H:119])([H:120])[H:121])([H:122])[H:123]