SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[P:64]([O:63][C:62]([C@@:61]1([H:135])[O:60][C@:59]([N:58]2:[C:54]3:[N:53]:[C:52]([H:126]):[N:51]:[C:50]([N:49]([H:140])[H:141]):[C:55]:3:[N:56]:[C:57]:2[H:127])([H:128])[C@@:78]([O:79][H:138])([H:139])[C@@:76]1([O:77][H:136])[H:137])([H:133])[H:134])(=[O:65])[O:66][H:129].[O:80]=[C:81]([O:82][H:142])[C:83]1:[C:84]([H:143]):[C:85]([H:144]):[C:86]([I:87]):[C:88]([H:145]):[C:89]:1[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:81](=[O:80])[C:83]2:[C:84]([H:143]):[C:85]([H:144]):[C:86]([I:87]):[C:88]([H:145]):[C:89]:2[H:146])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[N:49]([C:50]1:[N:51]:[C:52]([H:126]):[N:53]:[C:54]2:[C:55]:1:[N:56]:[C:57]([H:127]):[N:58]:2[C@:59]1([H:128])[O:60][C@@:61]([C:62]([O:63][P:64](=[O:65])([O:66][H:129])[O:82][H:142])([H:133])[H:134])([H:135])[C@:76]([O:77][H:136])([H:137])[C@:78]1([O:79][H:138])[H:139])([H:140])[H:141]
Derived Operators
EVODEX.1-F118 - Elemental Balance
| P | 1 |
| O | 9 |
| C | 21 |
| S | 1 |
| N | 7 |
| H | 32 |
EVODEX.1-M43 - Mass Difference
589.1722599999999
EVODEX.1-E744 - Reaction Operator E
[#8:63]-[#15:64](=[#8:65])(-[#8:66])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:80]=[#6:81](-[#8:82]-[H:144])-[#6:83]>>[#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]-[#6:81](=[#8:80])-[#6:83])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:63]-[#15:64](=[#8:65])(-[#8:66])-[#8:82]-[H:144]
EVODEX.1-C153 - Reaction Operator C
([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:64].[#6@@:78]-[#6@@:76]).[#6:81]-[#8:82]>>[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]-[#6:81])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.([#15:64]-[#8:82].[#6@:76]-[#6@:78])
EVODEX.1-N69 - Reaction Operator N
([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:64](-[#8:63])(=[#8:65])-[#8:66].[#8:79]-[#6@:78](-[#6@:59])(-[H:141])-[#6@@:76](-[#6@@:61])(-[#8:77])-[H:139]).[#8:80]=[#6:81](-[#8:82]-[H:144])-[#6:83]>>[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]-[#6:81](=[#8:80])-[#6:83])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.([#8:63]-[#15:64](=[#8:65])(-[#8:66])-[#8:82]-[H:144].[#8:77]-[#6@@:76](-[#6@@:61])(-[H:139])-[#6@:78](-[#6@:59])(-[#8:79])-[H:141])
EVODEX.1-Em46 - Reaction Operator Em
[#15]-[#8]-[#15:68](-[#8:67])(=[#8:69])-[#8:70].[#6:84]-[#6:86](=[#8:87])-[#8:88]>>[#6]-[#16]-[#6:86](-[#6:84])=[#8:87].[#8:67]-[#15:68](=[#8:69])(-[#8:70])-[#8:88]
EVODEX.1-Nm38 - Reaction Operator Nm
[#15]-[#8]-[#15:68](-[#8:67])(=[#8:69])-[#8:70].[#6:84]-[#6:86](=[#8:87])-[#8:88]>>[#6]-[#16]-[#6:86](-[#6:84])=[#8:87].[#8:67]-[#15:68](=[#8:69])(-[#8:70])-[#8:88]
Source Full Reactions
EVODEX.1-R7428
[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:123])([H:124])[H:125])([C:3]([H:90])([H:91])[H:92])[C:4]([O:5][P:6](=[O:7])([O:8][H:93])[O:9][P:10](=[O:11])([O:12][H:94])[O:13][C:14]([C@@:15]1([H:95])[O:16][C@:17]([N:18]2:[C:19]([H:96]):[N:20]:[C:21]3:[C:22]([N:23]([H:97])[H:98]):[N:24]:[C:25]([H:99]):[N:26]:[C:27]:2:3)([H:100])[C@@:28]([O:29][H:101])([H:102])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:103])[O:35][H:104])[H:105])([H:106])[H:107])([H:108])[H:109])([O:37][H:110])[H:122])=[O:39])[H:121])([H:119])[H:120])([H:117])[H:118])=[O:44])[H:116])([H:114])[H:115])([H:112])[H:113].[N:49]([C:50]1:[N:51]:[C:52]([H:126]):[N:53]:[C:54]2:[C:55]:1:[N:56]:[C:57]([H:127]):[N:58]:2[C@:59]1([H:128])[O:60][C@@:61]([C:62]([O:63][P:64](=[O:65])([O:66][H:129])[O:67][P:68](=[O:69])([O:70][H:130])[O:71][P:72](=[O:73])([O:74][H:131])[O:75][H:132])([H:133])[H:134])([H:135])[C@:76]([O:77][H:136])([H:137])[C@:78]1([O:79][H:138])[H:139])([H:140])[H:141].[O:80]=[C:81]([O:82][H:142])[C:83]1:[C:84]([H:143]):[C:85]([H:144]):[C:86]([I:87]):[C:88]([H:145]):[C:89]:1[H:146]>>[C:1]([C:2]([C:3]([H:90])([H:91])[H:92])([C:4]([O:5][P:6](=[O:7])([O:8][H:93])[O:9][P:10](=[O:11])([O:12][H:94])[O:13][C:14]([C@@:15]1([H:95])[O:16][C@:17]([N:18]2:[C:19]([H:96]):[N:20]:[C:21]3:[C:22]([N:23]([H:97])[H:98]):[N:24]:[C:25]([H:99]):[N:26]:[C:27]:2:3)([H:100])[C@@:28]([O:29][H:101])([H:102])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:103])[O:35][H:104])[H:105])([H:106])[H:107])([H:108])[H:109])[C@@:36]([O:37][H:110])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:81](=[O:80])[C:83]1:[C:84]([H:143]):[C:85]([H:144]):[C:86]([I:87]):[C:88]([H:145]):[C:89]:1[H:146])([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:125].[N:49]([C:50]1:[N:51]:[C:52]([H:126]):[N:53]:[C:54]2:[C:55]:1:[N:56]:[C:57]([H:127]):[N:58]:2[C@:59]1([H:128])[O:60][C@@:61]([C:62]([O:63][P:64](=[O:65])([O:66][H:129])[O:82][H:142])([H:133])[H:134])([H:135])[C@:76]([O:77][H:136])([H:137])[C@:78]1([O:79][H:138])[H:139])([H:140])[H:141].[H][O:67][P:68](=[O:69])([O:70][H:130])[O:71][P:72](=[O:73])([O:74][H:131])[O:75][H:132]