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]2([H:119])[C:52]([H:120])([H:121])[S:53][C:54]([C:55]3:[N:56]:[C:57]4:[C:58]([H:122]):[C:59]([H:123]):[C:60]([O:61][H:124]):[C:62]([H:125]):[C:63]:4:[S:64]:3)=[N:65]2)O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[N:66]([C:67]1:[N:68]:[C:69]([H:140]):[N:70]:[C:71]2:[C:72]:1:[N:73]:[C:74]([H:141]):[N:75]:2[C@:76]1([H:142])[O:77][C@@:78]([C:79]([O:80][P:81](=[O:82])([O:83][H:143])[O:84][H:144])([H:145])[H:146])([H:147])[C@:85]([O:86][H:148])([H:149])[C@:87]1([O:88][H:150])[H:151])([H:152])[H:153]>>[C:49](=[O:50])([C@:51]1([H:119])[C:52]([H:120])([H:121])[S:53][C:54]([C:55]2:[N:56]:[C:57]3:[C:58]([H:122]):[C:59]([H:123]):[C:60]([O:61][H:124]):[C:62]([H:125]):[C:63]:3:[S:64]:2)=[N:65]1)[O:83][H:143].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:81]([O:80][C:79]([C@@:78]1([H:147])[O:77][C@:76]([N:75]2:[C:71]3:[N:70]:[C:69]([H:140]):[N:68]:[C:67]([N:66]([H:152])[H:153]):[C:72]:3:[N:73]:[C:74]:2[H:141])([H:142])[C@@:87]([O:88][H:150])([H:151])[C@@:85]1([O:86][H:148])[H:149])([H:145])[H:146])(=[O:82])[O:84][H:144]
Derived Operators
EVODEX.1-F374 - Elemental Balance
| P | -1 |
| O | -9 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -32 |
EVODEX.1-M376 - Mass Difference
-589.1722599999999
EVODEX.1-E1166 - 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].[#8:80]-[#15:81](=[#8:82])(-[#8:83]-[H:143])-[#8:84]>>[#6:49](=[#8:50])(-[#6@:51])-[#8:83]-[H:143].[#8:80]-[#15:81](=[#8:82])(-[#8:84])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H]
EVODEX.1-C767 - 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.([#15:81]-[#8:83].[#6@:85]-[#6@:87])>>[#6:49]-[#8:83].([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:81].[#6@@:87]-[#6@@:85])
EVODEX.1-N978 - 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]-[#6:49](=[#8:50])-[#6@:51])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.([#8:80]-[#15:81](=[#8:82])(-[#8:83]-[H:143])-[#8:84].[#8:86]-[#6@@:85](-[#6@@:78])(-[H:149])-[#6@:87](-[#6@:76])(-[#8:88])-[H:151])>>[#6:49](=[#8:50])(-[#6@:51])-[#8:83]-[H:143].([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:81](-[#8:80])(=[#8:82])-[#8:84].[#8:88]-[#6@:87](-[#6@:76])(-[H:151])-[#6@@:85](-[#6@@:78])(-[#8:86])-[H:149])
EVODEX.1-Em140 - Reaction Operator Em
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[#8:80]-[#15:81](=[#8:82])(-[#8:83])-[#8:84]>>[#6:49](=[#8:50])(-[#6:51])-[#8:83].[#15]-[#8]-[#15:81](-[#8:80])(=[#8:82])-[#8:84]
EVODEX.1-Nm173 - Reaction Operator Nm
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[#8:80]-[#15:81](=[#8:82])(-[#8:83])-[#8:84]>>[#6:49](=[#8:50])(-[#6:51])-[#8:83].[#15]-[#8]-[#15:81](-[#8:80])(=[#8:82])-[#8:84]
Source Full Reactions
EVODEX.1-R7472
[C:1]([C:2]([C:3]([H:98])([H:99])[H:100])([C:4]([O:5][P:6](=[O:7])([O:8][H:101])[O:9][P:10](=[O:11])([O:12][H:102])[O:13][C:14]([C@@:15]1([H:103])[O:16][C@:17]([N:18]2:[C:19]([H:104]):[N:20]:[C:21]3:[C:22]([N:23]([H:105])[H:106]):[N:24]:[C:25]([H:107]):[N:26]:[C:27]:2:3)([H:108])[C@@:28]([O:29][H:109])([H:110])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:111])[O:35][H:112])[H:113])([H:114])[H:115])([H:116])[H:117])[C@@:36]([O:37][H:118])([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]1([H:119])[C:52]([H:120])([H:121])[S:53][C:54]([C:55]2:[N:56]:[C:57]3:[C:58]([H:122]):[C:59]([H:123]):[C:60]([O:61][H:124]):[C:62]([H:125]):[C:63]:3:[S:64]:2)=[N:65]1)([H:126])[H:127])([H:128])[H:129])[H:130])([H:131])[H:132])([H:133])[H:134])[H:135])[H:136])([H:137])([H:138])[H:139].[N:66]([C:67]1:[N:68]:[C:69]([H:140]):[N:70]:[C:71]2:[C:72]:1:[N:73]:[C:74]([H:141]):[N:75]:2[C@:76]1([H:142])[O:77][C@@:78]([C:79]([O:80][P:81](=[O:82])([O:83][H:143])[O:84][H:144])([H:145])[H:146])([H:147])[C@:85]([O:86][H:148])([H:149])[C@:87]1([O:88][H:150])[H:151])([H:152])[H:153].[H][O:91][P:90](=[O:89])([O:92][H:155])[O:93][P:94](=[O:95])([O:96][H:156])[O:97][H:157]>>[C:49](=[O:50])([C@:51]1([H:119])[C:52]([H:120])([H:121])[S:53][C:54]([C:55]2:[N:56]:[C:57]3:[C:58]([H:122]):[C:59]([H:123]):[C:60]([O:61][H:124]):[C:62]([H:125]):[C:63]:3:[S:64]:2)=[N:65]1)[O:83][H:143].[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:137])([H:138])[H:139])([C:3]([H:98])([H:99])[H:100])[C:4]([O:5][P:6](=[O:7])([O:8][H:101])[O:9][P:10](=[O:11])([O:12][H:102])[O:13][C:14]([C@@:15]1([H:103])[O:16][C@:17]([N:18]2:[C:19]([H:104]):[N:20]:[C:21]3:[C:22]([N:23]([H:105])[H:106]):[N:24]:[C:25]([H:107]):[N:26]:[C:27]:2:3)([H:108])[C@@:28]([O:29][H:109])([H:110])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:111])[O:35][H:112])[H:113])([H:114])[H:115])([H:116])[H:117])([O:37][H:118])[H:136])=[O:39])[H:135])([H:133])[H:134])([H:131])[H:132])=[O:44])[H:130])([H:128])[H:129])([H:126])[H:127].[N:66]([C:67]1:[N:68]:[C:69]([H:140]):[N:70]:[C:71]2:[C:72]:1:[N:73]:[C:74]([H:141]):[N:75]:2[C@:76]1([H:142])[O:77][C@@:78]([C:79]([O:80][P:81](=[O:82])([O:84][H:144])[O:91][P:90](=[O:89])([O:92][H:155])[O:93][P:94](=[O:95])([O:96][H:156])[O:97][H:157])([H:145])[H:146])([H:147])[C@:85]([O:86][H:148])([H:149])[C@:87]1([O:88][H:150])[H:151])([H:152])[H:153]