SMIRKS
[H][O:20][C:19]([C@@:18]12[C@@:6]3([H:68])[C:5]([H:67])=[C:4]([C:2]([C:1]([H:89])([H:90])[H:91])([C:3]([H:64])([H:65])[H:66])[H:88])[C@:21]1([C:22](=[O:23])[O:24][H:87])[C@:8]([C:9](=[O:10])[H:71])([C:7]3([H:69])[H:70])[C@:11]1([H:72])[C:12]([H:73])([H:74])[C:13]([H:75])([H:76])[C@:14]([C:15]([H:77])([H:78])[H:79])([H:80])[C@@:16]1([H:81])[C:17]2([H:82])[H:83])([H:85])[H:86].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(=O):N([H]):C(N([H])[H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[C@@:46]1([H:96])[O:47][C@@:48]([C:49]([O:50][H:97])([H:98])[H:99])([H:100])[C@:51]([O:52][H:101])([H:102])[C@@:53]([O:54][H:103])([H:104])[C@@:55]1([O:56][H:105])[H:106]>>[C:1]([C:2]([C:3]([H:64])([H:65])[H:66])([C:4]1=[C:5]([H:67])[C@@:6]2([H:68])[C:7]([H:69])([H:70])[C@:8]3([C:9](=[O:10])[H:71])[C@:11]4([H:72])[C:12]([H:73])([H:74])[C:13]([H:75])([H:76])[C@:14]([C:15]([H:77])([H:78])[H:79])([H:80])[C@@:16]4([H:81])[C:17]([H:82])([H:83])[C@@:18]2([C:19]([O:20][C@:46]2([H:96])[O:47][C@@:48]([C:49]([O:50][H:97])([H:98])[H:99])([H:100])[C@:51]([O:52][H:101])([H:102])[C@@:53]([O:54][H:103])([H:104])[C@@:55]2([O:56][H:105])[H:106])([H:85])[H:86])[C@:21]13[C:22](=[O:23])[O:24][H:87])[H:88])([H:89])([H:90])[H:91]
Derived Operators
EVODEX.1-F390 - Elemental Balance
| P | -2 |
| O | -11 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M39 - Mass Difference
-443.02444999999994
EVODEX.1-E1192 - Reaction Operator E
[#7](-[#6]1:[#7]:[#6]2:[#6](:[#7]:[#6](-[H]):[#7]:2-[#6@]2(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:22](-[H:66])(-[#8:23])-[#6@:31])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-2(-[#8]-[H])-[H]):[#6](=[#8]):[#7]:1-[H])(-[H])-[H].[#6:42]-[#8:43]-[H]>>[#8:43](-[#6@:22](-[H:66])(-[#8:23])-[#6@:31])-[#6:42]
EVODEX.1-C186 - Reaction Operator C
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:22].[H]-[#8:42]>>[#6:22]-[#8:42]
EVODEX.1-N1570 - Reaction Operator N
[H]-[#8:20]-[#6:19].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:46](-[H:96])(-[#8:47])-[#6@@:55]>>[#6:19]-[#8:20]-[#6@:46](-[H:96])(-[#8:47])-[#6@@:55]
EVODEX.1-Em13 - Reaction Operator Em
[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]
EVODEX.1-Nm17 - Reaction Operator Nm
[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]
Source Full Reactions
EVODEX.1-R3167
[H][O:20][C:19]([C@@:18]12[C@@:6]3([H:68])[C:5]([H:67])=[C:4]([C:2]([C:1]([H:89])([H:90])[H:91])([C:3]([H:64])([H:65])[H:66])[H:88])[C@:21]1([C:22](=[O:23])[O:24][H:87])[C@:8]([C:9](=[O:10])[H:71])([C:7]3([H:69])[H:70])[C@:11]1([H:72])[C:12]([H:73])([H:74])[C:13]([H:75])([H:76])[C@:14]([C:15]([H:77])([H:78])[H:79])([H:80])[C@@:16]1([H:81])[C:17]2([H:82])[H:83])([H:85])[H:86].[N:25]([C:26]1:[N:27]:[C:28]2:[C:29](:[N:30]:[C:31]([H:92]):[N:32]:2[C@:33]2([H:93])[O:34][C@@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:94])[O:41][P:42](=[O:43])([O:44][H:95])[O:45][C@@:46]3([H:96])[O:47][C@@:48]([C:49]([O:50][H:97])([H:98])[H:99])([H:100])[C@:51]([O:52][H:101])([H:102])[C@@:53]([O:54][H:103])([H:104])[C@@:55]3([O:56][H:105])[H:106])([H:107])[H:108])([H:109])[C@:57]([O:58][H:110])([H:111])[C@:59]2([O:60][H:112])[H:113]):[C:61](=[O:62]):[N:63]:1[H:114])([H:115])[H:116]>>[C:1]([C:2]([C:3]([H:64])([H:65])[H:66])([C:4]1=[C:5]([H:67])[C@@:6]2([H:68])[C:7]([H:69])([H:70])[C@:8]3([C:9](=[O:10])[H:71])[C@:11]4([H:72])[C:12]([H:73])([H:74])[C:13]([H:75])([H:76])[C@:14]([C:15]([H:77])([H:78])[H:79])([H:80])[C@@:16]4([H:81])[C:17]([H:82])([H:83])[C@@:18]2([C:19]([O:20][C@:46]2([H:96])[O:47][C@@:48]([C:49]([O:50][H:97])([H:98])[H:99])([H:100])[C@:51]([O:52][H:101])([H:102])[C@@:53]([O:54][H:103])([H:104])[C@@:55]2([O:56][H:105])[H:106])([H:85])[H:86])[C@:21]13[C:22](=[O:23])[O:24][H:87])[H:88])([H:89])([H:90])[H:91].[H][O:45][P:42]([O:41][P:38]([O:37][C:36]([C@@:35]1([H:109])[O:34][C@:33]([N:32]2:[C:28]3:[N:27]:[C:26]([N:25]([H:115])[H:116]):[N:63]([H:114]):[C:61](=[O:62]):[C:29]:3:[N:30]:[C:31]:2[H:92])([H:93])[C@@:59]([O:60][H:112])([H:113])[C@@:57]1([O:58][H:110])[H:111])([H:107])[H:108])(=[O:39])[O:40][H:94])(=[O:43])[O:44][H:95]