SMIRKS
[H]C([H])([H])C(=O)C([H])([H])C(=O)[O:7][H:65].[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:15]([C:14]([C:13]([C:12]([C:11]([C:10]([C:9]([C:8]([H:118])([H:119])[H:120])([H:116])[H:117])([H:114])[H:115])([H:112])[H:113])([H:110])[H:111])([H:108])[H:109])([H:106])[H:107])=[O:16])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[O:7]([C:15]([C:14]([C:13]([C:12]([C:11]([C:10]([C:9]([C:8]([H:118])([H:119])[H:120])([H:116])[H:117])([H:114])[H:115])([H:112])[H:113])([H:110])[H:111])([H:108])[H:109])([H:106])[H:107])=[O:16])[H:65]
Derived Operators
EVODEX.1-F344 - Elemental Balance
| P | -3 |
| O | -18 |
| C | -25 |
| S | -1 |
| N | -7 |
| H | -40 |
EVODEX.1-M350 - Mass Difference
-851.1366
EVODEX.1-E1133 - Reaction Operator E
[#6](-[#6](=[#8])-[#6](-[#6](=[#8])-[#8:7]-[H:62])(-[H])-[H])(-[H])(-[H])-[H].[#6:10]-[#6:12](=[#8:13])-[#16]-[#6](-[#6](-[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6](=[#8])-[#6@](-[#8]-[H])(-[#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])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H]>>[#8:7](-[#6:12](-[#6:10])=[#8:13])-[H:62]
EVODEX.1-C490 - Reaction Operator C
[H]-[#6](-[H])(-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:7].[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]-[#6:13])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#8:7]-[#6:13]
EVODEX.1-N600 - Reaction Operator N
[H]-[#6](-[H])(-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:7]-[H:63].[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]-[#6:13](-[#6:11])=[#8:14])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#8:7](-[#6:13](-[#6:11])=[#8:14])-[H:63]
EVODEX.1-Em581 - Reaction Operator Em
[#6]-[#6](=[#8])-[#8:7].[#6]-[#16]-[#6:13](-[#6:11])=[#8:14]>>[#8:7]-[#6:13](-[#6:11])=[#8:14]
EVODEX.1-Nm521 - Reaction Operator Nm
[#6]-[#6](=[#8])-[#8:7].[#6]-[#16]-[#6:13](-[#6:11])=[#8:14]>>[#8:7]-[#6:13](-[#6:11])=[#8:14]
Source Full Reactions
EVODEX.1-R4691
[C:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[O:7][H:65])([H:66])[H:67])([H:68])([H:69])[H:70].[C:8]([C:9]([C:10]([C:11]([C:12]([C:13]([C:14]([C:15](=[O:16])[S:17][C:18]([C:19]([N:20]([C:21](=[O:22])[C:23]([C:24]([N:25]([C:26](=[O:27])[C@:28]([O:29][H:71])([C:30]([C:31]([H:72])([H:73])[H:74])([C:32]([H:75])([H:76])[H:77])[C:33]([O:34][P:35](=[O:36])([O:37][H:78])[O:38][P:39](=[O:40])([O:41][H:79])[O:42][C:43]([C@@:44]1([H:80])[O:45][C@:46]([N:47]2:[C:48]([H:81]):[N:49]:[C:50]3:[C:51]([N:52]([H:82])[H:83]):[N:53]:[C:54]([H:84]):[N:55]:[C:56]:2:3)([H:85])[C@@:57]([O:58][H:86])([H:87])[C@@:59]1([O:60][P:61](=[O:62])([O:63][H:88])[O:64][H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:95])[H:96])([H:97])[H:98])([H:99])[H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([H:116])[H:117])([H:118])([H:119])[H:120]>>[C:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[S:17][C:18]([C:19]([N:20]([C:21](=[O:22])[C:23]([C:24]([N:25]([C:26](=[O:27])[C@:28]([O:29][H:71])([C:30]([C:31]([H:72])([H:73])[H:74])([C:32]([H:75])([H:76])[H:77])[C:33]([O:34][P:35](=[O:36])([O:37][H:78])[O:38][P:39](=[O:40])([O:41][H:79])[O:42][C:43]([C@@:44]1([H:80])[O:45][C@:46]([N:47]2:[C:48]([H:81]):[N:49]:[C:50]3:[C:51]([N:52]([H:82])[H:83]):[N:53]:[C:54]([H:84]):[N:55]:[C:56]:2:3)([H:85])[C@@:57]([O:58][H:86])([H:87])[C@@:59]1([O:60][P:61](=[O:62])([O:63][H:88])[O:64][H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:95])[H:96])([H:97])[H:98])([H:99])[H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:66])[H:67])([H:68])([H:69])[H:70].[O:7]([C:15]([C:14]([C:13]([C:12]([C:11]([C:10]([C:9]([C:8]([H:118])([H:119])[H:120])([H:116])[H:117])([H:114])[H:115])([H:112])[H:113])([H:110])[H:111])([H:108])[H:109])([H:106])[H:107])=[O:16])[H:65]