SMIRKS
[H][O:21][C@:20]1([H:87])[C:19]([H:84])([H:85])[C:18]2([H:83])[C:17]([H:81])([H:82])[C:16]([H:79])([H:80])[C:15]3([H:78])[C:14]4([H:77])[C:13]([H:75])([H:76])[C:12]([H:73])([H:74])[C:11]([C@@:9]([C@:7]([C:6]([C@@:4]([C:2]([C:1]([H:109])([H:110])[H:111])([C:3]([H:62])([H:63])[H:64])[H:108])([C:5]([H:65])([H:66])[H:67])[H:107])([H:105])[H:106])([O:8][H:68])[H:104])([C:10]([H:69])([H:70])[H:71])[H:103])([H:72])[C@@:29]4([C:30]([H:100])([H:101])[H:102])[C:28]([H:98])([H:99])[C:27]([H:96])([H:97])[C:26]3([H:95])[C@@:24]2([C:25]([H:92])([H:93])[H:94])[C:23]([H:90])([H:91])[C:22]1([H:88])[H:89].[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])O[S:50](=[O:51])(=[O:52])[O:53][H:116])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[C:1]([C:2]([C:3]([H:62])([H:63])[H:64])([C@@:4]([C:5]([H:65])([H:66])[H:67])([C:6]([C@:7]([O:8][H:68])([C@@:9]([C:10]([H:69])([H:70])[H:71])([C:11]1([H:72])[C:12]([H:73])([H:74])[C:13]([H:75])([H:76])[C:14]2([H:77])[C:15]3([H:78])[C:16]([H:79])([H:80])[C:17]([H:81])([H:82])[C:18]4([H:83])[C:19]([H:84])([H:85])[C@:20]([O:21][S:50](=[O:51])(=[O:52])[O:53][H:116])([H:87])[C:22]([H:88])([H:89])[C:23]([H:90])([H:91])[C@:24]4([C:25]([H:92])([H:93])[H:94])[C:26]3([H:95])[C:27]([H:96])([H:97])[C:28]([H:98])([H:99])[C@:29]12[C:30]([H:100])([H:101])[H:102])[H:103])[H:104])([H:105])[H:106])[H:107])[H:108])([H:109])([H:110])[H:111]
Derived Operators
EVODEX.1-F125 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M11 - Mass Difference
-427.02955
EVODEX.1-E755 - Reaction Operator E
[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#16:37](=[#8:38])(=[#8:39])-[#8:40])(-[H])-[H])(-[H])-[#6@](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#6:7]-[#8:8]-[H]>>[#6:7]-[#8:8]-[#16:37](=[#8:38])(=[#8:39])-[#8:40]
EVODEX.1-C1360 - Reaction Operator C
([H]-[#8:21].[#6@@:29].[#6@@:24]).[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]-[#16:50])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>([#8:21]-[#16:50].[#6@:24].[#6@:29])
EVODEX.1-N1723 - Reaction Operator N
([H]-[#8:21]-[#6@:20].[#6:18]-[#6@:24](-[#6:26])(-[#6:25])-[#6:23].[#6:14]-[#6@:29](-[#6:11])(-[#6:30])-[#6:28]).[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]-[#16:50](=[#8:51])(=[#8:52])-[#8:53])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>([#6:11]-[#6@:29](-[#6:14])(-[#6:28])-[#6:30].[#6:18]-[#6@@:24](-[#6:23])(-[#6:25])-[#6:26].[#8:21](-[#6@:20])-[#16:50](=[#8:51])(=[#8:52])-[#8:53])
EVODEX.1-Em571 - Reaction Operator Em
[#15]-[#8]-[#16:20](=[#8:21])(=[#8:22])-[#8:23].[H]-[#8:32]-[#6:33]>>[#16:20](=[#8:21])(=[#8:22])(-[#8:23])-[#8:32]-[#6:33]
EVODEX.1-Nm517 - Reaction Operator Nm
[#15]-[#8]-[#16:20](=[#8:21])(=[#8:22])-[#8:23].[H]-[#8:32]-[#6:33]>>[#16:20](=[#8:21])(=[#8:22])(-[#8:23])-[#8:32]-[#6:33]
Source Full Reactions
EVODEX.1-R4575
[H][O:21][C@:20]1([H:87])[C:19]([H:84])([H:85])[C:18]2([H:83])[C:17]([H:81])([H:82])[C:16]([H:79])([H:80])[C:15]3([H:78])[C:14]4([H:77])[C:13]([H:75])([H:76])[C:12]([H:73])([H:74])[C:11]([C@@:9]([C@:7]([C:6]([C@@:4]([C:2]([C:1]([H:109])([H:110])[H:111])([C:3]([H:62])([H:63])[H:64])[H:108])([C:5]([H:65])([H:66])[H:67])[H:107])([H:105])[H:106])([O:8][H:68])[H:104])([C:10]([H:69])([H:70])[H:71])[H:103])([H:72])[C@@:29]4([C:30]([H:100])([H:101])[H:102])[C:28]([H:98])([H:99])[C:27]([H:96])([H:97])[C:26]3([H:95])[C@@:24]2([C:25]([H:92])([H:93])[H:94])[C:23]([H:90])([H:91])[C:22]1([H:88])[H:89].[N:31]([C:32]1:[N:33]:[C:34]([H:112]):[N:35]:[C:36]2:[C:37]:1:[N:38]:[C:39]([H:113]):[N:40]:2[C@:41]1([H:114])[O:42][C@@:43]([C:44]([O:45][P:46](=[O:47])([O:48][H:115])[O:49][S:50](=[O:51])(=[O:52])[O:53][H:116])([H:117])[H:118])([H:119])[C@:54]([O:55][P:56](=[O:57])([O:58][H:120])[O:59][H:121])([H:122])[C@:60]1([O:61][H:123])[H:124])([H:125])[H:126]>>[C:1]([C:2]([C:3]([H:62])([H:63])[H:64])([C@@:4]([C:5]([H:65])([H:66])[H:67])([C:6]([C@:7]([O:8][H:68])([C@@:9]([C:10]([H:69])([H:70])[H:71])([C:11]1([H:72])[C:12]([H:73])([H:74])[C:13]([H:75])([H:76])[C:14]2([H:77])[C:15]3([H:78])[C:16]([H:79])([H:80])[C:17]([H:81])([H:82])[C:18]4([H:83])[C:19]([H:84])([H:85])[C@:20]([O:21][S:50](=[O:51])(=[O:52])[O:53][H:116])([H:87])[C:22]([H:88])([H:89])[C:23]([H:90])([H:91])[C@:24]4([C:25]([H:92])([H:93])[H:94])[C:26]3([H:95])[C:27]([H:96])([H:97])[C:28]([H:98])([H:99])[C@:29]12[C:30]([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][O:49][P:46]([O:45][C:44]([C@@:43]1([H:119])[O:42][C@:41]([N:40]2:[C:36]3:[N:35]:[C:34]([H:112]):[N:33]:[C:32]([N:31]([H:125])[H:126]):[C:37]:3:[N:38]:[C:39]:2[H:113])([H:114])[C@@:60]([O:61][H:123])([H:124])[C@@:54]1([O:55][P:56](=[O:57])([O:58][H:120])[O:59][H:121])[H:122])([H:117])[H:118])(=[O:47])[O:48][H:115]