SMIRKS
[H][O:23][C:22]([C@:20]([C@:18]([C@:16]([C:15]([N:14]1:[C:13]2:[N:12]:[C:10](=[O:11]):[N:9]([H:58]):[C:7](=[O:8]):[C:6]2:[N:5]:[C:4]2:[C:3]([H:57]):[C:2]([C:1]([H:74])([H:75])[H:76]):[C:26]([C:27]([H:71])([H:72])[H:73]):[C:25]([H:70]):[C:24]:2:1)([H:68])[H:69])([O:17][H:59])[H:67])([O:19][H:60])[H:66])([O:21][H:61])[H:65])([H:63])[H:64].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):C([H]):C(N([H])[H]):N:C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:46](=[O:47])([O:48][H:82])[O:49][H:83]>>[C:1]([C:2]1:[C:3]([H:57]):[C:4]2:[N:5]:[C:6]3:[C:7](=[O:8]):[N:9]([H:58]):[C:10](=[O:11]):[N:12]:[C:13]3:[N:14]([C:15]([C@:16]([O:17][H:59])([C@:18]([O:19][H:60])([C@:20]([O:21][H:61])([C:22]([O:23][P:46](=[O:47])([O:48][H:82])[O:49][H:83])([H:63])[H:64])[H:65])[H:66])[H:67])([H:68])[H:69]):[C:24]:2:[C:25]([H:70]):[C:26]:1[C:27]([H:71])([H:72])[H:73])([H:74])([H:75])[H:76]
Derived Operators
EVODEX.1-F401 - Elemental Balance
| P | -2 |
| O | -11 |
| C | -9 |
| N | -3 |
| H | -15 |
EVODEX.1-M394 - Mass Difference
-403.01825
EVODEX.1-E1207 - Reaction Operator E
[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#7](-[#6@]2(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:19](=[#8:20])(-[#8:21])-[#8:22])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-2(-[#8]-[H])-[H]):[#6](=[#8]):[#7]:1)(-[H])-[H].[#6:31]-[#8:32]-[H]>>[#15:19](=[#8:20])(-[#8:21])(-[#8:22])-[#8:32]-[#6:31]
EVODEX.1-C469 - Reaction Operator C
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:19].[H]-[#8:32]>>[#15:19]-[#8:32]
EVODEX.1-N572 - Reaction Operator N
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:19](=[#8:20])(-[#8:21])-[#8:22].[H]-[#8:32]-[#6:31]>>[#15:19](=[#8:20])(-[#8:21])(-[#8:22])-[#8:32]-[#6:31]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R3950
[H][O:23][C:22]([C@:20]([C@:18]([C@:16]([C:15]([N:14]1:[C:13]2:[N:12]:[C:10](=[O:11]):[N:9]([H:58]):[C:7](=[O:8]):[C:6]2:[N:5]:[C:4]2:[C:3]([H:57]):[C:2]([C:1]([H:74])([H:75])[H:76]):[C:26]([C:27]([H:71])([H:72])[H:73]):[C:25]([H:70]):[C:24]:2:1)([H:68])[H:69])([O:17][H:59])[H:67])([O:19][H:60])[H:66])([O:21][H:61])[H:65])([H:63])[H:64].[N:28]([C:29]1:[C:30]([H:77]):[C:31]([H:78]):[N:32]([C@:33]2([H:79])[O:34][C@@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:80])[O:41][P:42](=[O:43])([O:44][H:81])[O:45][P:46](=[O:47])([O:48][H:82])[O:49][H:83])([H:84])[H:85])([H:86])[C@:50]([O:51][H:87])([H:88])[C@:52]2([O:53][H:89])[H:90]):[C:54](=[O:55]):[N:56]:1)([H:91])[H:92]>>[C:1]([C:2]1:[C:3]([H:57]):[C:4]2:[N:5]:[C:6]3:[C:7](=[O:8]):[N:9]([H:58]):[C:10](=[O:11]):[N:12]:[C:13]3:[N:14]([C:15]([C@:16]([O:17][H:59])([C@:18]([O:19][H:60])([C@:20]([O:21][H:61])([C:22]([O:23][P:46](=[O:47])([O:48][H:82])[O:49][H:83])([H:63])[H:64])[H:65])[H:66])[H:67])([H:68])[H:69]):[C:24]:2:[C:25]([H:70]):[C:26]:1[C:27]([H:71])([H:72])[H:73])([H:74])([H:75])[H:76].[H][O:45][P:42]([O:41][P:38]([O:37][C:36]([C@@:35]1([H:86])[O:34][C@:33]([N:32]2:[C:31]([H:78]):[C:30]([H:77]):[C:29]([N:28]([H:91])[H:92]):[N:56]:[C:54]:2=[O:55])([H:79])[C@@:52]([O:53][H:89])([H:90])[C@@:50]1([O:51][H:87])[H:88])([H:84])[H:85])(=[O:39])[O:40][H:80])(=[O:43])[O:44][H:81]