SMIRKS
[C:49]([O:50][C:51]1:[C:52]([H:132]):[C:53]([H:133]):[C:54]2:[C:55]([H:134]):[C:56]([H:135]):[C:57]([O:58][H:136]):[C:59]([C:60](=[O:61])[O:62][H:137]):[C:63]:2:[C:64]:1[H:138])([H:139])([H:140])[H:141]>>[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:60]([C:59]2:[C:57]([O:58][H:136]):[C:56]([H:135]):[C:55]([H:134]):[C:54]3:[C:53]([H:133]):[C:52]([H:132]):[C:51]([O:50][C:49]([H:139])([H:140])[H:141]):[C:64]([H:138]):[C:63]:3:2)=[O:61])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(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])[O:62][H:137]
Derived Operators
EVODEX.1-F122 - Elemental Balance
| P | 4 |
| O | 22 |
| C | 31 |
| S | 1 |
| N | 12 |
| H | 48 |
EVODEX.1-M112 - Mass Difference
1096.1681399999998
EVODEX.1-E748 - Reaction Operator E
[#6:78](-[#6@:50])(=[#8:79])-[#8:80]-[H:189]>>[#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]-[#6:78](-[#6@:50])=[#8:79])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:80](-[#15](-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6]3:[#7]:[#6](-[H]):[#7]:[#6](-[#7](-[H])-[H]):[#6]:3:[#7]:[#6]:2-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(=[#8])-[#8]-[H])-[H:189]
EVODEX.1-C151 - Reaction Operator C
[#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.[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:82]
EVODEX.1-N67 - Reaction Operator N
[#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.[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:82]-[H:144]
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-R7453
[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:129])([H:130])[H:131])([C:3]([H:96])([H:97])[H:98])[C:4]([O:5][P:6](=[O:7])([O:8][H:99])[O:9][P:10](=[O:11])([O:12][H:100])[O:13][C:14]([C@@:15]1([H:101])[O:16][C@:17]([N:18]2:[C:19]([H:102]):[N:20]:[C:21]3:[C:22]([N:23]([H:103])[H:104]):[N:24]:[C:25]([H:105]):[N:26]:[C:27]:2:3)([H:106])[C@@:28]([O:29][H:107])([H:108])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:109])[O:35][H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([O:37][H:116])[H:128])=[O:39])[H:127])([H:125])[H:126])([H:123])[H:124])=[O:44])[H:122])([H:120])[H:121])([H:118])[H:119].[C:49]([O:50][C:51]1:[C:52]([H:132]):[C:53]([H:133]):[C:54]2:[C:55]([H:134]):[C:56]([H:135]):[C:57]([O:58][H:136]):[C:59]([C:60](=[O:61])[O:62][H:137]):[C:63]:2:[C:64]:1[H:138])([H:139])([H:140])[H:141].[N:65]([C:66]1:[N:67]:[C:68]([H:142]):[N:69]:[C:70]2:[C:71]:1:[N:72]:[C:73]([H:143]):[N:74]:2[C@:75]1([H:144])[O:76][C@@:77]([C:78]([O:79][P:80](=[O:81])([O:82][H:145])[O:83][P:84](=[O:85])([O:86][H:146])[O:87][P:88](=[O:89])([O:90][H:147])[O:91][H:148])([H:149])[H:150])([H:151])[C@:92]([O:93][H:152])([H:153])[C@:94]1([O:95][H:154])[H:155])([H:156])[H:157]>>[C:1]([C:2]([C:3]([H:96])([H:97])[H:98])([C:4]([O:5][P:6](=[O:7])([O:8][H:99])[O:9][P:10](=[O:11])([O:12][H:100])[O:13][C:14]([C@@:15]1([H:101])[O:16][C@:17]([N:18]2:[C:19]([H:102]):[N:20]:[C:21]3:[C:22]([N:23]([H:103])[H:104]):[N:24]:[C:25]([H:105]):[N:26]:[C:27]:2:3)([H:106])[C@@:28]([O:29][H:107])([H:108])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:109])[O:35][H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[C@@:36]([O:37][H:116])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:60]([C:59]1:[C:57]([O:58][H:136]):[C:56]([H:135]):[C:55]([H:134]):[C:54]2:[C:53]([H:133]):[C:52]([H:132]):[C:51]([O:50][C:49]([H:139])([H:140])[H:141]):[C:64]([H:138]):[C:63]:2:1)=[O:61])([H:118])[H:119])([H:120])[H:121])[H:122])([H:123])[H:124])([H:125])[H:126])[H:127])[H:128])([H:129])([H:130])[H:131].[O:62]([P:80]([O:79][C:78]([C@@:77]1([H:151])[O:76][C@:75]([N:74]2:[C:70]3:[N:69]:[C:68]([H:142]):[N:67]:[C:66]([N:65]([H:156])[H:157]):[C:71]:3:[N:72]:[C:73]:2[H:143])([H:144])[C@@:94]([O:95][H:154])([H:155])[C@@:92]1([O:93][H:152])[H:153])([H:149])[H:150])(=[O:81])[O:82][H:145])[H:137].[H][O:83][P:84](=[O:85])([O:86][H:146])[O:87][P:88](=[O:89])([O:90][H:147])[O:91][H:148]