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:115])([H:116])[H:117])=[O:3])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:76][C@@:75]1([H:136])[C:57]2:[C:56]([H:119]):[C:55]([H:118]):[C:54]([O:53][C:52]([H:139])([H:140])[H:141]):[C:59]([O:60][C:61]([H:120])([H:121])[H:122]):[C:58]:2[C:62]([H:123])([H:124])[N+:63]2([C:64]([H:125])([H:126])[H:127])[C:65]([H:128])([H:129])[C:66]([H:130])([H:131])[C:67]3:[C:68]([H:132]):[C:69]4:[C:70](:[C:71]([O:72][H:133]):[C:73]:3[C@@:74]21[H:134])[O:77][C:78]([H:137])([H:138])[O:79]4>>[C:1]([C:2](=[O:3])[O:76][C@@:75]1([H:136])[C:57]2:[C:56]([H:119]):[C:55]([H:118]):[C:54]([O:53][C:52]([H:139])([H:140])[H:141]):[C:59]([O:60][C:61]([H:120])([H:121])[H:122]):[C:58]:2[C:62]([H:123])([H:124])[N+:63]2([C:64]([H:125])([H:126])[H:127])[C:65]([H:128])([H:129])[C:66]([H:130])([H:131])[C:67]3:[C:68]([H:132]):[C:69]4:[C:70](:[C:71]([O:72][H:133]):[C:73]:3[C@@:74]21[H:134])[O:77][C:78]([H:137])([H:138])[O:79]4)([H:115])([H:116])[H:117]
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-E546 - Reaction Operator E
[#6:4]-[#6:5](=[#8:6])-[#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].[#6:59]-[#6:60](-[#8:61]-[H])(-[#6:62])-[H:120]>>[#6:4]-[#6:5](=[#8:6])-[#8:61]-[#6@@:60](-[#6:59])(-[#6:62])-[H:120]
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-R2292
[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:80])([C:17]([C:18]([H:81])([H:82])[H:83])([C:19]([H:84])([H:85])[H:86])[C:20]([O:21][P:22](=[O:23])([O:24][H:87])[O:25][P:26](=[O:27])([O:28][H:88])[O:29][C:30]([C@@:31]1([H:89])[O:32][C@:33]([N:34]2:[C:35]([H:90]):[N:36]:[C:37]3:[C:38]([N:39]([H:91])[H:92]):[N:40]:[C:41]([H:93]):[N:42]:[C:43]:2:3)([H:94])[C@@:44]([O:45][H:95])([H:96])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:97])[O:51][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:112])([H:113])[H:114])([H:115])([H:116])[H:117].[H][O:76][C@@:75]1([H:136])[C:57]2:[C:56]([H:119]):[C:55]([H:118]):[C:54]([O:53][C:52]([H:139])([H:140])[H:141]):[C:59]([O:60][C:61]([H:120])([H:121])[H:122]):[C:58]:2[C:62]([H:123])([H:124])[N+:63]2([C:64]([H:125])([H:126])[H:127])[C:65]([H:128])([H:129])[C:66]([H:130])([H:131])[C:67]3:[C:68]([H:132]):[C:69]4:[C:70](:[C:71]([O:72][H:133]):[C:73]:3[C@@:74]21[H:134])[O:77][C:78]([H:137])([H:138])[O:79]4>>[C:1]([C:2](=[O:3])[O:76][C@@:75]1([H:136])[C:57]2:[C:56]([H:119]):[C:55]([H:118]):[C:54]([O:53][C:52]([H:139])([H:140])[H:141]):[C:59]([O:60][C:61]([H:120])([H:121])[H:122]):[C:58]:2[C:62]([H:123])([H:124])[N+:63]2([C:64]([H:125])([H:126])[H:127])[C:65]([H:128])([H:129])[C:66]([H:130])([H:131])[C:67]3:[C:68]([H:132]):[C:69]4:[C:70](:[C:71]([O:72][H:133]):[C:73]:3[C@@:74]21[H:134])[O:77][C:78]([H:137])([H:138])[O:79]4)([H:115])([H:116])[H:117].[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:80])([C:17]([C:18]([H:81])([H:82])[H:83])([C:19]([H:84])([H:85])[H:86])[C:20]([O:21][P:22](=[O:23])([O:24][H:87])[O:25][P:26](=[O:27])([O:28][H:88])[O:29][C:30]([C@@:31]1([H:89])[O:32][C@:33]([N:34]2:[C:35]([H:90]):[N:36]:[C:37]3:[C:38]([N:39]([H:91])[H:92]):[N:40]:[C:41]([H:93]):[N:42]:[C:43]:2:3)([H:94])[C@@:44]([O:45][H:95])([H:96])[C@@:46]1([O:47][P:48](=[O:49])([O:50][H:97])[O:51][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:112])([H:113])[H:114]