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:2]([C:1]([H:120])([H:121])[H:122])=[O:3])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[N:52]([C:53]1:[N:54]:[C:55]2:[C:56](:[N:57]:[C:58]([H:123]):[N:59]:2[C@:60]2([H:124])[O:61][C@@:62]([C:63]([O:64][P:65](=[O:66])([O:67][H:125])[O:68][H:126])([H:127])[H:128])([H:129])[C@:69]([O:70][H:130])([H:131])[C@:71]2([O:72][H:132])[H:133]):[C:73](=[O:74]):[N:75]:1[H:134])([H:135])[H:136]>>[C:1]([C:2](=[O:3])[O:67][H:125])([H:120])([H:121])[H:122].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:65]([O:64][C:63]([C@@:62]1([H:129])[O:61][C@:60]([N:59]2:[C:55]3:[N:54]:[C:53]([N:52]([H:135])[H:136]):[N:75]([H:134]):[C:73](=[O:74]):[C:56]:3:[N:57]:[C:58]:2[H:123])([H:124])[C@@:71]([O:72][H:132])([H:133])[C@@:69]1([O:70][H:130])[H:131])([H:127])[H:128])(=[O:66])[O:68][H:126]
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-R7221
[C:1]([C:2](=[O:3])[S:4][C:5]([C:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]([O:16][H:85])([C:17]([C:18]([H:86])([H:87])[H:88])([C:19]([H:89])([H:90])[H:91])[C:20]([O:21][P:22](=[O:23])([O:24][H:92])[O:25][P:26](=[O:27])([O:28][H:93])[O:29][C:30]([C@@:31]1([H:94])[O:32][C@:33]([N:34]2:[C:35]([H:95]):[N:36]:[C:37]3:[C:38]([N:39]([H:96])[H:97]):[N:40]:[C:41]([H:98]):[N:42]:[C:43]:2:3)([H:99])[C@@:44]([O:45][H:100])([H:101])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:102])[O:51][H:103])[H:104])([H:105])[H:106])([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].[N:52]([C:53]1:[N:54]:[C:55]2:[C:56](:[N:57]:[C:58]([H:123]):[N:59]:2[C@:60]2([H:124])[O:61][C@@:62]([C:63]([O:64][P:65](=[O:66])([O:67][H:125])[O:68][H:126])([H:127])[H:128])([H:129])[C@:69]([O:70][H:130])([H:131])[C@:71]2([O:72][H:132])[H:133]):[C:73](=[O:74]):[N:75]:1[H:134])([H:135])[H:136].[H][O:78][P:77](=[O:76])([O:79][H:138])[O:80][P:81](=[O:82])([O:83][H:139])[O:84][H:140]>>[C:1]([C:2](=[O:3])[O:67][H:125])([H:120])([H:121])[H:122].[N:52]([C:53]1:[N:54]:[C:55]2:[C:56](:[N:57]:[C:58]([H:123]):[N:59]:2[C@:60]2([H:124])[O:61][C@@:62]([C:63]([O:64][P:65](=[O:66])([O:68][H:126])[O:78][P:77](=[O:76])([O:79][H:138])[O:80][P:81](=[O:82])([O:83][H:139])[O:84][H:140])([H:127])[H:128])([H:129])[C@:69]([O:70][H:130])([H:131])[C@:71]2([O:72][H:132])[H:133]):[C:73](=[O:74]):[N:75]:1[H:134])([H:135])[H:136].[H][S:4][C:5]([C:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([N:12]([C:13](=[O:14])[C@:15]([O:16][H:85])([C:17]([C:18]([H:86])([H:87])[H:88])([C:19]([H:89])([H:90])[H:91])[C:20]([O:21][P:22](=[O:23])([O:24][H:92])[O:25][P:26](=[O:27])([O:28][H:93])[O:29][C:30]([C@@:31]1([H:94])[O:32][C@:33]([N:34]2:[C:35]([H:95]):[N:36]:[C:37]3:[C:38]([N:39]([H:96])[H:97]):[N:40]:[C:41]([H:98]):[N:42]:[C:43]:2:3)([H:99])[C@@:44]([O:45][H:100])([H:101])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:102])[O:51][H:103])[H:104])([H:105])[H:106])([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]