SMIRKS
[H][N:47]([C@@:46]([C:45]([H:168])([H:169])[H:170])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([S:59][C:60]([C@:61]([N:62]([H:143])[H:144])([C:63]([C:64]1:[C:65]([H:145]):[C:66]([H:146]):[C:67]([H:147]):[C:68]([H:148]):[C:69]:1[H:149])([H:150])[H:151])[C:70](=[O:71])[O:72][H:152])([H:153])[H:154])([H:155])[H:156])([C:73](=[O:74])[O:75][H:157])[H:158])[H:159])([H:160])[H:161])([H:162])[H:163])([C:76](=[O:77])[O:78][H:164])[H:165])[H:166])[H:167])[H:141].[N:79]([C:80]1:[N:81]:[C:82]([H:171]):[N:83]:[C:84]2:[C:85]:1:[N:86]:[C:87]([H:172]):[N:88]:2[C@:89]1([H:173])[O:90][C@@:91]([C:92]([O:93][P:94](=[O:95])([O:96][H:174])[O:97][P:98](=[O:99])([O:100][H:175])[O:101][P:102](=[O:103])([O:104][H:176])[O:105][H:177])([H:178])[H:179])([H:180])[C@:106]([O:107][H:181])([H:182])[C@:108]1([O:109][H:183])[H:184])([H:185])[H:186]>>[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])[C@@]2([H])O[C@@]([H])(N3:C([H]):C([H]):C(=O):N([H]):C:3=O)[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[C@@]([H])(C(=O)[N:47]([C@@:46]([C:45]([H:168])([H:169])[H:170])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([S:59][C:60]([C@:61]([N:62]([H:143])[H:144])([C:63]([C:64]2:[C:65]([H:145]):[C:66]([H:146]):[C:67]([H:147]):[C:68]([H:148]):[C:69]:2[H:149])([H:150])[H:151])[C:70](=[O:71])[O:72][H:152])([H:153])[H:154])([H:155])[H:156])([C:73](=[O:74])[O:75][H:157])[H:158])[H:159])([H:160])[H:161])([H:162])[H:163])([C:76](=[O:77])[O:78][H:164])[H:165])[H:166])[H:167])[H:141])C([H])([H])[H])[C@]1([H])O[H].[H][O:101][P:102](=[O:103])([O:104][H:176])[O:105][H:177].[H]O[P:98]([O:97][P:94]([O:93][C:92]([C@@:91]1([H:180])[O:90][C@:89]([N:88]2:[C:84]3:[N:83]:[C:82]([H:171]):[N:81]:[C:80]([N:79]([H:185])[H:186]):[C:85]:3:[N:86]:[C:87]:2[H:172])([H:173])[C@@:108]([O:109][H:183])([H:184])[C@@:106]1([O:107][H:181])[H:182])([H:178])[H:179])(=[O:95])[O:96][H:174])(=[O:99])[O:100][H:175]
Derived Operators
EVODEX.1-F574 - Elemental Balance
| P | 2 |
| O | 19 |
| C | 20 |
| N | 3 |
| H | 31 |
EVODEX.1-M542 - Mass Difference
679.10273
EVODEX.1-E1397 - Reaction Operator E
[#6:45]-[#6:46](-[#7:47](-[H:118])-[H])(-[#6:48])-[H:130].([#8:74]-[#15:75](=[#8:76])(-[#8:77])-[#8:78]-[#15:79].[#8:84]-[#6@@:83](-[#6@@:68])(-[H:145])-[#6@:85](-[#6@:66])(-[#8:86])-[H:147])>>[#6](-[#6](=[#8])-[#7](-[#6@@]1(-[H])-[#6@](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]2(-[H])-[#8]-[#6@](-[#7]3:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:3=[#8])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-2(-[#8]-[H])-[H])(-[H])-[H])(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#6@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#7:47](-[#6@@:46](-[#6:45])(-[#6:48])-[H:130])-[H:118])-[H])-[H])-[H])(-[H])(-[H])-[H].([#8](-[#15:75](-[#8:74])(=[#8:76])-[#8:77])-[H].[#8:86]-[#6@:85](-[#6@:66])(-[H:147])-[#6@@:83](-[#6@@:68])(-[#8:84])-[H:145]).[#8:78](-[#15:79])-[H]
EVODEX.1-C942 - Reaction Operator C
[H]-[#7:50].([#15:73]-[#8:76].[#6@:81]-[#6@:83])>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6@@]2(-[H])-[#8]-[#6@@](-[H])(-[#7]3:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:3=[#8])-[#6@](-[H])(-[#8]-[H])-[#6@]-2(-[H])-[#8]-[H])-[#6@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[#6@@](-[H])(-[#6](=[#8])-[#7:50])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].([H]-[#8]-[#15:73].[#6@@:83]-[#6@@:81]).[H]-[#8:76]
EVODEX.1-N1179 - Reaction Operator N
[H]-[#7:50](-[#6@@:49])-[H:119].([#8:72]-[#15:73](=[#8:74])(-[#8:75])-[#8:76]-[#15:77].[#8:82]-[#6@@:81](-[#6@@:66])(-[H:140])-[#6@:83](-[#6@:64])(-[#8:84])-[H:142])>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6@@]2(-[H])-[#8]-[#6@@](-[H])(-[#7]3:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:3=[#8])-[#6@](-[H])(-[#8]-[H])-[#6@]-2(-[H])-[#8]-[H])-[#6@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[#6@@](-[H])(-[#6](=[#8])-[#7:50](-[#6@@:49])-[H:119])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].([H]-[#8]-[#15:73](-[#8:72])(=[#8:74])-[#8:75].[#8:84]-[#6@:83](-[#6@:64])(-[H:142])-[#6@@:81](-[#6@@:66])(-[#8:82])-[H:140]).[H]-[#8:76]-[#15:77]
EVODEX.1-Em22 - Reaction Operator Em
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
EVODEX.1-Cm36 - Reaction Operator Cm
[H]-[#7:47].[#15:74]-[#8:77]>>[#6]-[#7:47].[#8]-[#15:74].[H]-[#8:77]
EVODEX.1-Nm22 - Reaction Operator Nm
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
Source Full Reactions
EVODEX.1-R7740
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:110])[C@:6]([O:7][P:8](=[O:9])([O:10][H:111])[O:11][P:12](=[O:13])([O:14][H:112])[O:15][C:16]([C@@:17]2([H:113])[O:18][C@:19]([N:20]3:[C:21]([H:114]):[C:22]([H:115]):[C:23](=[O:24]):[N:25]([H:116]):[C:26]:3=[O:27])([H:117])[C@@:28]([O:29][H:118])([H:119])[C@@:30]2([O:31][H:120])[H:121])([H:122])[H:123])([H:124])[O:32][C@@:33]([C:34]([O:35][H:125])([H:126])[H:127])([H:128])[C@:36]([O:37][H:129])([H:130])[C@@:38]1([O:39][C@:40]([C:41]([H:131])([H:132])[H:133])([C:42](=[O:43])[O:44][H:134])[H:135])[H:136])[H:137])([H:138])([H:139])[H:140].[H][N:47]([C@@:46]([C:45]([H:168])([H:169])[H:170])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([S:59][C:60]([C@:61]([N:62]([H:143])[H:144])([C:63]([C:64]1:[C:65]([H:145]):[C:66]([H:146]):[C:67]([H:147]):[C:68]([H:148]):[C:69]:1[H:149])([H:150])[H:151])[C:70](=[O:71])[O:72][H:152])([H:153])[H:154])([H:155])[H:156])([C:73](=[O:74])[O:75][H:157])[H:158])[H:159])([H:160])[H:161])([H:162])[H:163])([C:76](=[O:77])[O:78][H:164])[H:165])[H:166])[H:167])[H:141].[N:79]([C:80]1:[N:81]:[C:82]([H:171]):[N:83]:[C:84]2:[C:85]:1:[N:86]:[C:87]([H:172]):[N:88]:2[C@:89]1([H:173])[O:90][C@@:91]([C:92]([O:93][P:94](=[O:95])([O:96][H:174])[O:97][P:98](=[O:99])([O:100][H:175])[O:101][P:102](=[O:103])([O:104][H:176])[O:105][H:177])([H:178])[H:179])([H:180])[C@:106]([O:107][H:181])([H:182])[C@:108]1([O:109][H:183])[H:184])([H:185])[H:186]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:110])[C@:6]([O:7][P:8](=[O:9])([O:10][H:111])[O:11][P:12](=[O:13])([O:14][H:112])[O:15][C:16]([C@@:17]2([H:113])[O:18][C@:19]([N:20]3:[C:21]([H:114]):[C:22]([H:115]):[C:23](=[O:24]):[N:25]([H:116]):[C:26]:3=[O:27])([H:117])[C@@:28]([O:29][H:118])([H:119])[C@@:30]2([O:31][H:120])[H:121])([H:122])[H:123])([H:124])[O:32][C@@:33]([C:34]([O:35][H:125])([H:126])[H:127])([H:128])[C@:36]([O:37][H:129])([H:130])[C@@:38]1([O:39][C@:40]([C:41]([H:131])([H:132])[H:133])([C:42](=[O:43])[N:47]([C@@:46]([C:45]([H:168])([H:169])[H:170])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([S:59][C:60]([C@:61]([N:62]([H:143])[H:144])([C:63]([C:64]1:[C:65]([H:145]):[C:66]([H:146]):[C:67]([H:147]):[C:68]([H:148]):[C:69]:1[H:149])([H:150])[H:151])[C:70](=[O:71])[O:72][H:152])([H:153])[H:154])([H:155])[H:156])([C:73](=[O:74])[O:75][H:157])[H:158])[H:159])([H:160])[H:161])([H:162])[H:163])([C:76](=[O:77])[O:78][H:164])[H:165])[H:166])[H:167])[H:141])[H:135])[H:136])[H:137])([H:138])([H:139])[H:140].[H][O:101][P:102](=[O:103])([O:104][H:176])[O:105][H:177].[O:44]([P:98]([O:97][P:94]([O:93][C:92]([C@@:91]1([H:180])[O:90][C@:89]([N:88]2:[C:84]3:[N:83]:[C:82]([H:171]):[N:81]:[C:80]([N:79]([H:185])[H:186]):[C:85]:3:[N:86]:[C:87]:2[H:172])([H:173])[C@@:108]([O:109][H:183])([H:184])[C@@:106]1([O:107][H:181])[H:182])([H:178])[H:179])(=[O:95])[O:96][H:174])(=[O:99])[O:100][H:175])[H:134]