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:3]([C:2]([C:1]([H:109])([H:110])[H:111])([H:107])[H:108])([H:105])[H:106])=[O:5])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:67][N:66]([C:65]1:[C:64]([H:116]):[C:63]([H:115]):[C:62]2:[N:61]:[C:60]3:[C:55]([C:54]([H:119])([H:120])[H:121]):[C:56]([H:112]):[C:57]([H:113]):[C:58]([H:114]):[N:59]:3:[C:69]:2:[N:68]:1)[H:118]>>[C:1]([C:2]([C:3]([C:4](=[O:5])[O:67][N:66]([C:65]1:[C:64]([H:116]):[C:63]([H:115]):[C:62]2:[N:61]:[C:60]3:[C:55]([C:54]([H:119])([H:120])[H:121]):[C:56]([H:112]):[C:57]([H:113]):[C:58]([H:114]):[N:59]:3:[C:69]:2:[N:68]:1)[H:118])([H:105])[H:106])([H:107])[H:108])([H:109])([H:110])[H:111]
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-E544 - Reaction Operator E
[#6:1]-[#6:2](=[#8:3])-[#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].[#7:66]-[#8:67]-[H]>>[#6:1]-[#6:2](=[#8:3])-[#8:67]-[#7:66]
EVODEX.1-C5 - 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]-[#6:49])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:61]>>[#6:49]-[#8:61]
EVODEX.1-N311 - 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]-[#6:2](-[#6:1])=[#8:3])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:67]-[#7:66]>>[#6:1]-[#6:2](=[#8:3])-[#8:67]-[#7:66]
EVODEX.1-Em429 - Reaction Operator Em
[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#8:67]-[#7:66]>>[#6:1]-[#6:2](=[#8:3])-[#8:67]-[#7:66]
EVODEX.1-Nm385 - Reaction Operator Nm
[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#8:67]-[#7:66]>>[#6:1]-[#6:2](=[#8:3])-[#8:67]-[#7:66]
Source Full Reactions
EVODEX.1-R1965
[C:1]([C:2]([C:3]([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:70])([C:19]([C:20]([H:71])([H:72])[H:73])([C:21]([H:74])([H:75])[H:76])[C:22]([O:23][P:24](=[O:25])([O:26][H:77])[O:27][P:28](=[O:29])([O:30][H:78])[O:31][C:32]([C@@:33]1([H:79])[O:34][C@:35]([N:36]2:[C:37]([H:80]):[N:38]:[C:39]3:[C:40]([N:41]([H:81])[H:82]):[N:42]:[C:43]([H:83]):[N:44]:[C:45]:2:3)([H:84])[C@@:46]([O:47][H:85])([H:86])[C@@:48]1([O:49][P:50](=[O:51])([O:52][H:87])[O:53][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])([H:109])([H:110])[H:111].[H][O:67][N:66]([C:65]1:[C:64]([H:116]):[C:63]([H:115]):[C:62]2:[N:61]:[C:60]3:[C:55]([C:54]([H:119])([H:120])[H:121]):[C:56]([H:112]):[C:57]([H:113]):[C:58]([H:114]):[N:59]:3:[C:69]:2:[N:68]:1)[H:118]>>[C:1]([C:2]([C:3]([C:4](=[O:5])[O:67][N:66]([C:65]1:[C:64]([H:116]):[C:63]([H:115]):[C:62]2:[N:61]:[C:60]3:[C:55]([C:54]([H:119])([H:120])[H:121]):[C:56]([H:112]):[C:57]([H:113]):[C:58]([H:114]):[N:59]:3:[C:69]:2:[N:68]:1)[H:118])([H:105])[H:106])([H:107])[H:108])([H:109])([H:110])[H:111].[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:70])([C:19]([C:20]([H:71])([H:72])[H:73])([C:21]([H:74])([H:75])[H:76])[C:22]([O:23][P:24](=[O:25])([O:26][H:77])[O:27][P:28](=[O:29])([O:30][H:78])[O:31][C:32]([C@@:33]1([H:79])[O:34][C@:35]([N:36]2:[C:37]([H:80]):[N:38]:[C:39]3:[C:40]([N:41]([H:81])[H:82]):[N:42]:[C:43]([H:83]):[N:44]:[C:45]:2:3)([H:84])[C@@:46]([O:47][H:85])([H:86])[C@@:48]1([O:49][P:50](=[O:51])([O:52][H:87])[O:53][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]