SMIRKS
[C:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[C@:7]([O:8][H:102])([C:9]([C:10](=[O:11])[O:12][H:103])([H:104])[H:105])[C:13]([N+:14]([C:15]([H:106])([H:107])[H:108])([C:16]([H:109])([H:110])[H:111])[C:17]([H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([H:119])([H:120])[H:121]>>[H][C@@:7]([O:8][H:102])([C:9]([C:10](=[O:11])[O:12][H:103])([H:104])[H:105])[C:13]([N+:14]([C:15]([H:106])([H:107])[H:108])([C:16]([H:109])([H:110])[H:111])[C:17]([H:112])([H:113])[H:114])([H:115])[H:116].[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:5]([C:4]([C:2]([C:1]([H:119])([H:120])[H:121])=[O:3])([H:117])[H:118])=[O:6])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1
Derived Operators
EVODEX.1-F117 - Elemental Balance
| P | 3 |
| O | 16 |
| C | 21 |
| S | 1 |
| N | 7 |
| H | 36 |
EVODEX.1-M20 - Mass Difference
767.1154799999999
EVODEX.1-E741 - Reaction Operator E
[#6:52]-[#6:53](=[#8:54])-[#6:55](-[#8:56])(-[#6:57])-[#6:61]>>[#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]-[#6:53](-[#6:52])=[#8:54])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#6:55](-[#8:56])(-[#6:57])(-[#6:61])-[H]
EVODEX.1-C114 - Reaction Operator C
[#6:2]-[#6:4]>>[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]-[#6:2])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#6:4]
EVODEX.1-N325 - Reaction Operator N
[#6:53]-[#6:54](-[#8:55])(-[#6:56])-[#6:60](=[#8:61])-[#6:62]>>[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]-[#6:60](=[#8:61])-[#6:62])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#6@@:54](-[#6:53])(-[#8:55])-[#6:56]
EVODEX.1-Em433 - Reaction Operator Em
[#6:53]-[#6:54](-[#8:55])(-[#6:56])-[#6:60](=[#8:61])-[#6:62]>>[#6]-[#16]-[#6:60](=[#8:61])-[#6:62].[H]-[#6:54](-[#6:53])(-[#8:55])-[#6:56]
EVODEX.1-Nm387 - Reaction Operator Nm
[#6:53]-[#6:54](-[#8:55])(-[#6:56])-[#6:60](=[#8:61])-[#6:62]>>[#6]-[#16]-[#6:60](=[#8:61])-[#6:62].[H]-[#6:54](-[#6:53])(-[#8:55])-[#6:56]
Source Full Reactions
EVODEX.1-R2031
[H][S:65][C:64]([C:63]([N:62]([C:60]([C:59]([C:58]([N:57]([C:55]([C@@:53]([C:19]([C:18]([H:99])([H:100])[H:101])([C:20]([H:66])([H:67])[H:68])[C:21]([O:22][P:23](=[O:24])([O:25][H:69])[O:26][P:27](=[O:28])([O:29][H:70])[O:30][C:31]([C@@:32]1([H:71])[O:33][C@:34]([N:35]2:[C:36]([H:72]):[N:37]:[C:38]3:[C:39]([N:40]([H:73])[H:74]):[N:41]:[C:42]([H:75]):[N:43]:[C:44]:2:3)([H:76])[C@@:45]([O:46][H:77])([H:78])[C@@:47]1([O:48][P:49](=[O:50])([O:51][H:79])[O:52][H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([O:54][H:86])[H:98])=[O:56])[H:97])([H:95])[H:96])([H:93])[H:94])=[O:61])[H:92])([H:90])[H:91])([H:88])[H:89].[C:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[C@:7]([O:8][H:102])([C:9]([C:10](=[O:11])[O:12][H:103])([H:104])[H:105])[C:13]([N+:14]([C:15]([H:106])([H:107])[H:108])([C:16]([H:109])([H:110])[H:111])[C:17]([H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([H:119])([H:120])[H:121]>>[H][C@@:7]([O:8][H:102])([C:9]([C:10](=[O:11])[O:12][H:103])([H:104])[H:105])[C:13]([N+:14]([C:15]([H:106])([H:107])[H:108])([C:16]([H:109])([H:110])[H:111])[C:17]([H:112])([H:113])[H:114])([H:115])[H:116].[C:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[S:65][C:64]([C:63]([N:62]([C:60]([C:59]([C:58]([N:57]([C:55]([C@@:53]([C:19]([C:18]([H:99])([H:100])[H:101])([C:20]([H:66])([H:67])[H:68])[C:21]([O:22][P:23](=[O:24])([O:25][H:69])[O:26][P:27](=[O:28])([O:29][H:70])[O:30][C:31]([C@@:32]1([H:71])[O:33][C@:34]([N:35]2:[C:36]([H:72]):[N:37]:[C:38]3:[C:39]([N:40]([H:73])[H:74]):[N:41]:[C:42]([H:75]):[N:43]:[C:44]:2:3)([H:76])[C@@:45]([O:46][H:77])([H:78])[C@@:47]1([O:48][P:49](=[O:50])([O:51][H:79])[O:52][H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([O:54][H:86])[H:98])=[O:56])[H:97])([H:95])[H:96])([H:93])[H:94])=[O:61])[H:92])([H:90])[H:91])([H:88])[H:89])([H:117])[H:118])([H:119])([H:120])[H:121]