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:49](=[O:50])[C:51]([C:52](=[O:53])[O:54][H:108])([H:109])[H:110])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:72][C:71]([C@@:70]1([H:133])[O:69][C@:68]([O:67][C:66]2:[C:65]([H:128]):[C:64]3:[O:63]:[C:62]([H:127]):[C:61]([C:60]4:[C:59]([H:126]):[C:58]([H:125]):[C:57]([O:56][C:55]([H:144])([H:145])[H:146]):[C:86]([H:143]):[C:85]:4[H:142]):[C:83](=[O:84]):[C:82]:3:[C:80]([O:81][H:141]):[C:79]:2[H:140])([H:129])[C@@:77]([O:78][H:138])([H:139])[C@:75]([O:76][H:136])([H:137])[C@@:73]1([O:74][H:134])[H:135])([H:131])[H:132]>>[C:49](=[O:50])([C:51]([C:52](=[O:53])[O:54][H:108])([H:109])[H:110])[O:72][C:71]([C@@:70]1([H:133])[O:69][C@:68]([O:67][C:66]2:[C:65]([H:128]):[C:64]3:[O:63]:[C:62]([H:127]):[C:61]([C:60]4:[C:59]([H:126]):[C:58]([H:125]):[C:57]([O:56][C:55]([H:144])([H:145])[H:146]):[C:86]([H:143]):[C:85]:4[H:142]):[C:83](=[O:84]):[C:82]:3:[C:80]([O:81][H:141]):[C:79]:2[H:140])([H:129])[C@@:77]([O:78][H:138])([H:139])[C@:75]([O:76][H:136])([H:137])[C@@:73]1([O:74][H:134])[H:135])([H:131])[H:132]
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-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-N3 - 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]-[#6:12](-[#6:11])=[#8:13])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:72]-[#6:71]>>[#6:11]-[#6:12](=[#8:13])-[#8:72]-[#6:71]
EVODEX.1-Em48 - Reaction Operator Em
[#6]-[#16]-[#6:12](-[#6:11])=[#8:13].[H]-[#8:72]-[#6:71]>>[#6:11]-[#6:12](=[#8:13])-[#8:72]-[#6:71]
EVODEX.1-Nm40 - Reaction Operator Nm
[#6]-[#16]-[#6:12](-[#6:11])=[#8:13].[H]-[#8:72]-[#6:71]>>[#6:11]-[#6:12](=[#8:13])-[#8:72]-[#6:71]
Source Full Reactions
EVODEX.1-R1958
[C:1]([C:2]([C:3]([H:87])([H:88])[H:89])([C:4]([O:5][P:6](=[O:7])([O:8][H:90])[O:9][P:10](=[O:11])([O:12][H:91])[O:13][C:14]([C@@:15]1([H:92])[O:16][C@:17]([N:18]2:[C:19]([H:93]):[N:20]:[C:21]3:[C:22]([N:23]([H:94])[H:95]):[N:24]:[C:25]([H:96]):[N:26]:[C:27]:2:3)([H:97])[C@@:28]([O:29][H:98])([H:99])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:100])[O:35][H:101])[H:102])([H:103])[H:104])([H:105])[H:106])[C@@:36]([O:37][H:107])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:49](=[O:50])[C:51]([C:52](=[O:53])[O:54][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][O:72][C:71]([C@@:70]1([H:133])[O:69][C@:68]([O:67][C:66]2:[C:65]([H:128]):[C:64]3:[O:63]:[C:62]([H:127]):[C:61]([C:60]4:[C:59]([H:126]):[C:58]([H:125]):[C:57]([O:56][C:55]([H:144])([H:145])[H:146]):[C:86]([H:143]):[C:85]:4[H:142]):[C:83](=[O:84]):[C:82]:3:[C:80]([O:81][H:141]):[C:79]:2[H:140])([H:129])[C@@:77]([O:78][H:138])([H:139])[C@:75]([O:76][H:136])([H:137])[C@@:73]1([O:74][H:134])[H:135])([H:131])[H:132]>>[C:49](=[O:50])([C:51]([C:52](=[O:53])[O:54][H:108])([H:109])[H:110])[O:72][C:71]([C@@:70]1([H:133])[O:69][C@:68]([O:67][C:66]2:[C:65]([H:128]):[C:64]3:[O:63]:[C:62]([H:127]):[C:61]([C:60]4:[C:59]([H:126]):[C:58]([H:125]):[C:57]([O:56][C:55]([H:144])([H:145])[H:146]):[C:86]([H:143]):[C:85]:4[H:142]):[C:83](=[O:84]):[C:82]:3:[C:80]([O:81][H:141]):[C:79]:2[H:140])([H:129])[C@@:77]([O:78][H:138])([H:139])[C@:75]([O:76][H:136])([H:137])[C@@:73]1([O:74][H:134])[H:135])([H:131])[H:132].[H][S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:122])([H:123])[H:124])([C:3]([H:87])([H:88])[H:89])[C:4]([O:5][P:6](=[O:7])([O:8][H:90])[O:9][P:10](=[O:11])([O:12][H:91])[O:13][C:14]([C@@:15]1([H:92])[O:16][C@:17]([N:18]2:[C:19]([H:93]):[N:20]:[C:21]3:[C:22]([N:23]([H:94])[H:95]):[N:24]:[C:25]([H:96]):[N:26]:[C:27]:2:3)([H:97])[C@@:28]([O:29][H:98])([H:99])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:100])[O:35][H:101])[H:102])([H:103])[H:104])([H:105])[H:106])([O:37][H:107])[H:121])=[O:39])[H:120])([H:118])[H:119])([H:116])[H:117])=[O:44])[H:115])([H:113])[H:114])([H:111])[H:112]