SMIRKS
[O:81]=[C:82]([O:83][H:141])[C:84]([C:85]([C:86](=[O:87])[O:88][H:142])([H:143])[H:144])([H:145])[H:146]>>[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:82](=[O:81])[C:84]([C:85]([C:86](=[O:87])[O:88][H:142])([H:143])[H:144])([H:145])[H:146])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(=O):N([H]):C(N([H])[H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:83][H:141]
Derived Operators
EVODEX.1-F389 - Elemental Balance
| P | 5 |
| O | 26 |
| C | 31 |
| S | 1 |
| N | 12 |
| H | 49 |
EVODEX.1-M386 - Mass Difference
1192.12937
EVODEX.1-E1190 - Reaction Operator E
[#8:81]=[#6:82](-[#8:83]-[H:142])-[#6:84]>>[#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]-[#6:82](=[#8:81])-[#6:84])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#7](-[#6]1:[#7]:[#6]2:[#6](:[#7]:[#6](-[H]):[#7]:2-[#6@]2(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:83]-[H:142])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-2(-[#8]-[H])-[H]):[#6](=[#8]):[#7]:1-[H])(-[H])-[H]
EVODEX.1-C772 - Reaction Operator C
[#6:4]-[#8:6]>>[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]-[#6:4])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:6]
EVODEX.1-N983 - Reaction Operator N
[#6:3]-[#6:4](=[#8:5])-[#8:6]-[H:90]>>[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]-[#6:4](-[#6:3])=[#8:5])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:6]-[H:90]
EVODEX.1-Em75 - Reaction Operator Em
[#6:2]-[#6:9](=[#8:10])-[#8:11]>>[#6]-[#16]-[#6:9](-[#6:2])=[#8:10].[#8]-[#15](=[#8])(-[#8])-[#8:11]
EVODEX.1-Nm66 - Reaction Operator Nm
[#6:2]-[#6:9](=[#8:10])-[#8:11]>>[#6]-[#16]-[#6:9](-[#6:2])=[#8:10].[#8]-[#15](=[#8])(-[#8])-[#8:11]
Source Full Reactions
EVODEX.1-R7433
[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:89])([H:90])[H:91])[C:4]([O:5][P:6](=[O:7])([O:8][H:92])[O:9][P:10](=[O:11])([O:12][H:93])[O:13][C:14]([C@@:15]1([H:94])[O:16][C@:17]([N:18]2:[C:19]([H:95]):[N:20]:[C:21]3:[C:22]([N:23]([H:96])[H:97]):[N:24]:[C:25]([H:98]):[N:26]:[C:27]:2:3)([H:99])[C@@:28]([O:29][H:100])([H:101])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:102])[O:35][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])([O:37][H:109])[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].[N:49]([C:50]1:[N:51]:[C:52]2:[C:53](:[N:54]:[C:55]([H:125]):[N:56]:2[C@:57]2([H:126])[O:58][C@@:59]([C:60]([O:61][P:62](=[O:63])([O:64][H:127])[O:65][P:66](=[O:67])([O:68][H:128])[O:69][P:70](=[O:71])([O:72][H:129])[O:73][H:130])([H:131])[H:132])([H:133])[C@:74]([O:75][H:134])([H:135])[C@:76]2([O:77][H:136])[H:137]):[C:78](=[O:79]):[N:80]:1[H:138])([H:139])[H:140].[O:81]=[C:82]([O:83][H:141])[C:84]([C:85]([C:86](=[O:87])[O:88][H:142])([H:143])[H:144])([H:145])[H:146]>>[C:1]([C:2]([C:3]([H:89])([H:90])[H:91])([C:4]([O:5][P:6](=[O:7])([O:8][H:92])[O:9][P:10](=[O:11])([O:12][H:93])[O:13][C:14]([C@@:15]1([H:94])[O:16][C@:17]([N:18]2:[C:19]([H:95]):[N:20]:[C:21]3:[C:22]([N:23]([H:96])[H:97]):[N:24]:[C:25]([H:98]):[N:26]:[C:27]:2:3)([H:99])[C@@:28]([O:29][H:100])([H:101])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:102])[O:35][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])[C@@:36]([O:37][H:109])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:82](=[O:81])[C:84]([C:85]([C:86](=[O:87])[O:88][H:142])([H:143])[H:144])([H:145])[H:146])([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].[N:49]([C:50]1:[N:51]:[C:52]2:[C:53](:[N:54]:[C:55]([H:125]):[N:56]:2[C@:57]2([H:126])[O:58][C@@:59]([C:60]([O:61][P:62](=[O:63])([O:64][H:127])[O:65][P:66](=[O:67])([O:68][H:128])[O:83][H:141])([H:131])[H:132])([H:133])[C@:74]([O:75][H:134])([H:135])[C@:76]2([O:77][H:136])[H:137]):[C:78](=[O:79]):[N:80]:1[H:138])([H:139])[H:140].[H][O:69][P:70](=[O:71])([O:72][H:129])[O:73][H:130]