SMIRKS
[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:12]([C:11]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:124])([H:125])[H:126])([H:122])[H:123])([H:120])[H:121])([H:118])[H:119])([H:116])[H:117])([H:114])[H:115])([H:112])[H:113])([H:110])[H:111])([H:108])[H:109])([H:106])[H:107])([H:104])[H:105])=[O:13])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:68][C:66]([C@@:63]([N:62]([H:132])[H:133])([C:64]([O:65][H:127])([H:128])[H:129])[H:131])=[O:67]>>[C:66](=[O:67])=[O:68].[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12](=[O:13])[C:63]([N:62]([H:132])[H:133])([C:64]([O:65][H:127])([H:128])[H:129])[H:131])([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])[H:121])([H:122])[H:123])([H:124])([H:125])[H:126]
Derived Operators
EVODEX.1-F49 - Elemental Balance
| P | -3 |
| O | -16 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -36 |
EVODEX.1-M7 - Mass Difference
-767.1154799999999
EVODEX.1-E551 - Reaction Operator E
[#6:11]-[#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].[#7:62]-[#6@@:63](-[#6:64])(-[#6:66](=[#8:67])-[#8:68]-[H])-[H:131]>>[#6:66](=[#8:67])=[#8:68].[#6:11]-[#6:12](=[#8:13])-[#6:63](-[#7:62])(-[#6:64])-[H:131]
EVODEX.1-C117 - Reaction Operator C
[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]-[#6:12])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:68]-[#6:66]-[#6@@:63]>>[#6:66]=[#8:68].[#6:12]-[#6:63]
EVODEX.1-N377 - Reaction Operator N
[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]-[#6:12](-[#6:11])=[#8:13])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:68]-[#6:66](-[#6@@:63](-[#7:62])(-[#6:64])-[H:131])=[#8:67]>>[#6:66](=[#8:67])=[#8:68].[#6:11]-[#6:12](=[#8:13])-[#6:63](-[#7:62])(-[#6:64])-[H:131]
EVODEX.1-Em459 - Reaction Operator Em
[#6]-[#16]-[#6:12](-[#6:11])=[#8:13].[H]-[#8:68]-[#6:66](-[#6:63](-[#7:62])-[#6:64])=[#8:67]>>[#6:66](=[#8:67])=[#8:68].[#6:11]-[#6:12](=[#8:13])-[#6:63](-[#7:62])-[#6:64]
EVODEX.1-Cm140 - Reaction Operator Cm
[#16]-[#6:12].[H]-[#8:68]-[#6:66]-[#6:63]>>[#6:66]=[#8:68].[#6:12]-[#6:63]
EVODEX.1-Nm412 - Reaction Operator Nm
[#6]-[#16]-[#6:12](-[#6:11])=[#8:13].[H]-[#8:68]-[#6:66](-[#6:63](-[#7:62])-[#6:64])=[#8:67]>>[#6:66](=[#8:67])=[#8:68].[#6:11]-[#6:12](=[#8:13])-[#6:63](-[#7:62])-[#6:64]
Source Full Reactions
EVODEX.1-R2451
[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12](=[O:13])[S:14][C:15]([C:16]([N:17]([C:18](=[O:19])[C:20]([C:21]([N:22]([C:23](=[O:24])[C@:25]([O:26][H:69])([C:27]([C:28]([H:70])([H:71])[H:72])([C:29]([H:73])([H:74])[H:75])[C:30]([O:31][P:32](=[O:33])([O:34][H:76])[O:35][P:36](=[O:37])([O:38][H:77])[O:39][C:40]([C@@:41]1([H:78])[O:42][C@:43]([N:44]2:[C:45]([H:79]):[N:46]:[C:47]3:[C:48]([N:49]([H:80])[H:81]):[N:50]:[C:51]([H:82]):[N:52]:[C:53]:2:3)([H:83])[C@@:54]([O:55][H:84])([H:85])[C@@:56]1([O:57][P:58](=[O:59])([O:60][H:86])[O:61][H:87])[H:88])([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])[H:121])([H:122])[H:123])([H:124])([H:125])[H:126].[H][O:68][C:66]([C@@:63]([N:62]([H:132])[H:133])([C:64]([O:65][H:127])([H:128])[H:129])[H:131])=[O:67]>>[C:66](=[O:67])=[O:68].[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12](=[O:13])[C:63]([N:62]([H:132])[H:133])([C:64]([O:65][H:127])([H:128])[H:129])[H:131])([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])[H:121])([H:122])[H:123])([H:124])([H:125])[H:126].[H][S:14][C:15]([C:16]([N:17]([C:18](=[O:19])[C:20]([C:21]([N:22]([C:23](=[O:24])[C@:25]([O:26][H:69])([C:27]([C:28]([H:70])([H:71])[H:72])([C:29]([H:73])([H:74])[H:75])[C:30]([O:31][P:32](=[O:33])([O:34][H:76])[O:35][P:36](=[O:37])([O:38][H:77])[O:39][C:40]([C@@:41]1([H:78])[O:42][C@:43]([N:44]2:[C:45]([H:79]):[N:46]:[C:47]3:[C:48]([N:49]([H:80])[H:81]):[N:50]:[C:51]([H:82]):[N:52]:[C:53]:2:3)([H:83])[C@@:54]([O:55][H:84])([H:85])[C@@:56]1([O:57][P:58](=[O:59])([O:60][H:86])[O:61][H:87])[H:88])([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]