SMIRKS
[C:1]([C:2](=[O:3])[O:4][H:85])([H:86])([H:87])[H:88].[H]OP(=O)(O[H])O[P:70]([O:69][P:66]([O:65][C:64]([C@@:63]1([H:133])[O:62][C@:61]([N:60]2:[C:56]3:[N:55]:[C:54]([N:53]([H:139])[H:140]):[N:84]([H:138]):[C:82](=[O:83]):[C:57]:3:[N:58]:[C:59]:2[H:125])([H:126])[C@@:80]([O:81][H:136])([H:137])[C@@:78]1([O:79][H:134])[H:135])([H:131])[H:132])(=[O:67])[O:68][H:127])(=[O:71])[O:72][H:128]>>[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:86])([H:87])[H:88])=[O:3])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[O:4]([P:70]([O:69][P:66]([O:65][C:64]([C@@:63]1([H:133])[O:62][C@:61]([N:60]2:[C:56]3:[N:55]:[C:54]([N:53]([H:139])[H:140]):[N:84]([H:138]):[C:82](=[O:83]):[C:57]:3:[N:58]:[C:59]:2[H:125])([H:126])[C@@:80]([O:81][H:136])([H:137])[C@@:78]1([O:79][H:134])[H:135])([H:131])[H:132])(=[O:67])[O:68][H:127])(=[O:71])[O:72][H:128])[H:85]
Derived Operators
EVODEX.1-F342 - Elemental Balance
| P | 2 |
| O | 12 |
| C | 21 |
| S | 1 |
| N | 7 |
| H | 33 |
EVODEX.1-M149 - Mass Difference
669.1385899999999
EVODEX.1-E1130 - Reaction Operator E
[#6:4]-[#6:5](=[#8:6])-[#8:7]-[H:130].([#8:78]-[#15:79](=[#8:80])(-[#8:81])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:88]-[#6@@:87](-[#6@@:72])(-[H:150])-[#6@:89](-[#6@:70])(-[#8:90])-[H:152])>>[#6:4]-[#6:5](=[#8:6])-[#16]-[#6](-[#6](-[#7](-[#6](-[#6](-[#6](-[#7](-[#6](-[#6@@](-[#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])(-[#8]-[H])-[H])=[#8])-[H])(-[H])-[H])(-[H])-[H])=[#8])-[H])(-[H])-[H])(-[H])-[H].([#8:7](-[#15:79](-[#8:78])(=[#8:80])-[#8:81])-[H:130].[#8:90]-[#6@:89](-[#6@:70])(-[H:152])-[#6@@:87](-[#6@@:72])(-[#8:88])-[H:150])
EVODEX.1-C774 - Reaction Operator C
[#6:53]-[#8:55].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:75]>>[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]-[#6:53])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#8:55]-[#15:75]
EVODEX.1-N985 - Reaction Operator N
[#6:52]-[#6:53](=[#8:54])-[#8:55]-[H:123].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:75](-[#8:74])(=[#8:76])-[#8:77]>>[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]-[#6:53](-[#6:52])=[#8:54])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#8:55](-[#15:75](-[#8:74])(=[#8:76])-[#8:77])-[H:123]
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-R7273
[C:1]([C:2](=[O:3])[O:4][H:85])([H:86])([H:87])[H:88].[H][S:52][C:51]([C:50]([N:49]([C:47]([C:46]([C:45]([N:44]([C:42]([C@@:40]([C:6]([C:5]([H:122])([H:123])[H:124])([C:7]([H:89])([H:90])[H:91])[C:8]([O:9][P:10](=[O:11])([O:12][H:92])[O:13][P:14](=[O:15])([O:16][H:93])[O:17][C:18]([C@@:19]1([H:94])[O:20][C@:21]([N:22]2:[C:23]([H:95]):[N:24]:[C:25]3:[C:26]([N:27]([H:96])[H:97]):[N:28]:[C:29]([H:98]):[N:30]:[C:31]:2:3)([H:99])[C@@:32]([O:33][H:100])([H:101])[C@@:34]1([O:35][P:36](=[O:37])([O:38][H:102])[O:39][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])([O:41][H:109])[H:121])=[O:43])[H:120])([H:118])[H:119])([H:116])[H:117])=[O:48])[H:115])([H:113])[H:114])([H:111])[H:112].[N:53]([C:54]1:[N:55]:[C:56]2:[C:57](:[N:58]:[C:59]([H:125]):[N:60]:2[C@:61]2([H:126])[O:62][C@@:63]([C:64]([O:65][P:66](=[O:67])([O:68][H:127])[O:69][P:70](=[O:71])([O:72][H:128])[O:73][P:74](=[O:75])([O:76][H:129])[O:77][H:130])([H:131])[H:132])([H:133])[C@:78]([O:79][H:134])([H:135])[C@:80]2([O:81][H:136])[H:137]):[C:82](=[O:83]):[N:84]:1[H:138])([H:139])[H:140]>>[C:1]([C:2](=[O:3])[S:52][C:51]([C:50]([N:49]([C:47]([C:46]([C:45]([N:44]([C:42]([C@@:40]([C:6]([C:5]([H:122])([H:123])[H:124])([C:7]([H:89])([H:90])[H:91])[C:8]([O:9][P:10](=[O:11])([O:12][H:92])[O:13][P:14](=[O:15])([O:16][H:93])[O:17][C:18]([C@@:19]1([H:94])[O:20][C@:21]([N:22]2:[C:23]([H:95]):[N:24]:[C:25]3:[C:26]([N:27]([H:96])[H:97]):[N:28]:[C:29]([H:98]):[N:30]:[C:31]:2:3)([H:99])[C@@:32]([O:33][H:100])([H:101])[C@@:34]1([O:35][P:36](=[O:37])([O:38][H:102])[O:39][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])([O:41][H:109])[H:121])=[O:43])[H:120])([H:118])[H:119])([H:116])[H:117])=[O:48])[H:115])([H:113])[H:114])([H:111])[H:112])([H:86])([H:87])[H:88].[O:4]([P:70]([O:69][P:66]([O:65][C:64]([C@@:63]1([H:133])[O:62][C@:61]([N:60]2:[C:56]3:[N:55]:[C:54]([N:53]([H:139])[H:140]):[N:84]([H:138]):[C:82](=[O:83]):[C:57]:3:[N:58]:[C:59]:2[H:125])([H:126])[C@@:80]([O:81][H:136])([H:137])[C@@:78]1([O:79][H:134])[H:135])([H:131])[H:132])(=[O:67])[O:68][H:127])(=[O:71])[O:72][H:128])[H:85].[H][O:73][P:74](=[O:75])([O:76][H:129])[O:77][H:130]