SMIRKS
[C:1](=[C:2]([C:3]([C:4](=[O:5])[O:6][H:61])([H:62])[H:63])[H:64])([H:65])[H:66]>>[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:4]([C:3]([C:2](=[C:1]([H:65])[H:66])[H:64])([H:62])[H:63])=[O:5])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H]C([H])([H])C(=O)C([H])([H])C(=O)[O:6][H:61]
Derived Operators
EVODEX.1-F298 - Elemental Balance
| P | 3 |
| O | 18 |
| C | 25 |
| S | 1 |
| N | 7 |
| H | 40 |
EVODEX.1-M321 - Mass Difference
851.1366
EVODEX.1-E1066 - Reaction Operator E
[#6:57]-[#6:59](=[#8:60])-[#8:61]-[H:103]>>[#6](-[#6](=[#8])-[#6](-[#6](=[#8])-[#8:61]-[H:103])(-[H])-[H])(-[H])(-[H])-[H].[#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])-[#6:59](-[#6:57])=[#8:60]
EVODEX.1-C489 - Reaction Operator C
[#6:56]-[#8:57]>>[H]-[#6](-[H])(-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:57].[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]-[#6:56])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2
EVODEX.1-N599 - Reaction Operator N
[#8:55]=[#6:56](-[#8:57]-[H:102])-[#6:58]>>[H]-[#6](-[H])(-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:57]-[H:102].[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]-[#6:56](=[#8:55])-[#6:58])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2
EVODEX.1-Em114 - Reaction Operator Em
[#8:55]=[#6:56](-[#8:57])-[#6:58]>>[#6]-[#6](=[#8])-[#8:57].[#6]-[#16]-[#6:56](=[#8:55])-[#6:58]
EVODEX.1-Nm146 - Reaction Operator Nm
[#8:55]=[#6:56](-[#8:57])-[#6:58]>>[#6]-[#6](=[#8])-[#8:57].[#6]-[#16]-[#6:56](=[#8:55])-[#6:58]
Source Full Reactions
EVODEX.1-R4695
[C:1](=[C:2]([C:3]([C:4](=[O:5])[O:6][H:61])([H:62])[H:63])[H:64])([H:65])[H:66].[C:7]([C:8](=[O:9])[C:10]([C:11](=[O:12])[S:13][C:14]([C:15]([N:16]([C:17](=[O:18])[C:19]([C:20]([N:21]([C:22](=[O:23])[C@:24]([O:25][H:67])([C:26]([C:27]([H:68])([H:69])[H:70])([C:28]([H:71])([H:72])[H:73])[C:29]([O:30][P:31](=[O:32])([O:33][H:74])[O:34][P:35](=[O:36])([O:37][H:75])[O:38][C:39]([C@@:40]1([H:76])[O:41][C@:42]([N:43]2:[C:44]([H:77]):[N:45]:[C:46]3:[C:47]([N:48]([H:78])[H:79]):[N:49]:[C:50]([H:80]):[N:51]:[C:52]:2:3)([H:81])[C@@:53]([O:54][H:82])([H:83])[C@@:55]1([O:56][P:57](=[O:58])([O:59][H:84])[O:60][H:85])[H:86])([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]>>[C:1](=[C:2]([C:3]([C:4](=[O:5])[S:13][C:14]([C:15]([N:16]([C:17](=[O:18])[C:19]([C:20]([N:21]([C:22](=[O:23])[C@:24]([O:25][H:67])([C:26]([C:27]([H:68])([H:69])[H:70])([C:28]([H:71])([H:72])[H:73])[C:29]([O:30][P:31](=[O:32])([O:33][H:74])[O:34][P:35](=[O:36])([O:37][H:75])[O:38][C:39]([C@@:40]1([H:76])[O:41][C@:42]([N:43]2:[C:44]([H:77]):[N:45]:[C:46]3:[C:47]([N:48]([H:78])[H:79]):[N:49]:[C:50]([H:80]):[N:51]:[C:52]:2:3)([H:81])[C@@:53]([O:54][H:82])([H:83])[C@@:55]1([O:56][P:57](=[O:58])([O:59][H:84])[O:60][H:85])[H:86])([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:62])[H:63])[H:64])([H:65])[H:66].[O:6]([C:11]([C:10]([C:8]([C:7]([H:104])([H:105])[H:106])=[O:9])([H:102])[H:103])=[O:12])[H:61]