Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)COC(=O)OC(=O)CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21
InChiKey
NOIPFWTWFMHTIG-UHFFFAOYSA-N
Route Content Hash
0616760abc44defdc865bd9dba9bec3a7205497154b7494cbc0665d7eb5719d9
Route Signature
d6af1b746772d3baa495f3797b17909fddb53ec6cf4c142d42762b253348ff89
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc08aw02wn5iddep29h28b",
"signature": "d6af1b746772d3baa495f3797b17909fddb53ec6cf4c142d42762b253348ff89",
"contentHash": "0616760abc44defdc865bd9dba9bec3a7205497154b7494cbc0665d7eb5719d9",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08aw02wm5idd4955pg0y",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07607",
"moleculeId": "k21hudur48hdav3blboja6pe",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "k21hudur48hdav3blboja6pe",
"inchikey": "NOIPFWTWFMHTIG-UHFFFAOYSA-N",
"smiles": "CC(C)COC(=O)OC(=O)CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08ax02wo5idd5gqwa7uy",
"routeId": "cmisc08aw02wn5iddep29h28b",
"moleculeId": "k21hudur48hdav3blboja6pe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120122909A9;1003;1217220\",\"rsmi\":\"Cl[C:6]([O:5][CH2:4][CH:2]([CH3:1])[CH3:3])=[O:7].[OH:8][C:9](=[O:10])[CH2:11][N:12]1[C:13](=[O:14])[C:15]2([CH2:16][O:17][c:18]3[cH:19][c:20]4[c:21]([cH:22][c:23]32)[O:24][CH2:25][O:26]4)[c:27]2[cH:28][cH:29][cH:30][cH:31][c:32]21>CN1CCOCC1.ClCCl>[CH3:1][CH:2]([CH3:3])[CH2:4][O:5][C:6](=[O:7])[O:8][C:9](=[O:10])[CH2:11][N:12]1[C:13](=[O:14])[C:15]2([CH2:16][O:17][c:18]3[cH:19][c:20]4[c:21]([cH:22][c:23]32)[O:24][CH2:25][O:26]4)[c:27]2[cH:28][cH:29][cH:30][cH:31][c:32]21\"}",
"molecule": {
"id": "k21hudur48hdav3blboja6pe",
"inchikey": "NOIPFWTWFMHTIG-UHFFFAOYSA-N",
"smiles": "CC(C)COC(=O)OC(=O)CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21"
},
"children": [
{
"id": "cmisc08ax02wp5iddetexh7k3",
"routeId": "cmisc08aw02wn5iddep29h28b",
"moleculeId": "wr74hvf39jecixwgy80nktu0",
"parentId": "cmisc08ax02wo5idd5gqwa7uy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wr74hvf39jecixwgy80nktu0",
"inchikey": "YOETUEMZNOLGDB-UHFFFAOYSA-N",
"smiles": "CC(C)COC(=O)Cl"
},
"children": []
},
{
"id": "cmisc08ax02wq5iddd8xvcoru",
"routeId": "cmisc08aw02wn5iddep29h28b",
"moleculeId": "t6wkn8nkvvkvsod3tilhxoti",
"parentId": "cmisc08ax02wo5idd5gqwa7uy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120122909A9;0989;1217213\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][N:5]1[C:6](=[O:7])[C:8]2([CH2:9][O:10][c:11]3[cH:12][c:13]4[c:14]([cH:15][c:16]32)[O:17][CH2:18][O:19]4)[c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]21>C1CCOC1.Cl.O.O.[Li+].O>[O:1]=[C:2]([OH:3])[CH2:4][N:5]1[C:6](=[O:7])[C:8]2([CH2:9][O:10][c:11]3[cH:12][c:13]4[c:14]([cH:15][c:16]32)[O:17][CH2:18][O:19]4)[c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]21\"}",
"molecule": {
"id": "t6wkn8nkvvkvsod3tilhxoti",
"inchikey": "APIBPJKXEFNJPQ-UHFFFAOYSA-N",
"smiles": "O=C(O)CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21"
},
"children": [
{
"id": "cmisc08ax02wr5iddvih43xey",
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"moleculeId": "whfliopv63qcx8fymljdexmg",
"parentId": "cmisc08ax02wq5iddd8xvcoru",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120122909A9;0885;1217165\",\"rsmi\":\"O[c:13]1[cH:14][c:15]2[c:16]([cH:17][c:18]1[C:10]1([CH2:11][OH:12])[C:8](=[O:9])[N:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:27]3[c:22]1[cH:23][cH:24][cH:25][cH:26]3)[O:19][CH2:20][O:21]2>O=C1N(CCC2CC2)c2ccccc2C1(CO)c1cc2c(cc1O)OCO2>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][N:7]1[C:8](=[O:9])[C:10]2([CH2:11][O:12][c:13]3[cH:14][c:15]4[c:16]([cH:17][c:18]32)[O:19][CH2:20][O:21]4)[c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]21\"}",
"molecule": {
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"inchikey": "FXZZPYZKZOQDMK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21"
},
"children": [
{
"id": "cmisc08ay02ws5idduwzqjvgb",
"routeId": "cmisc08aw02wn5iddep29h28b",
"moleculeId": "fxd9p3afgl13w3maf7pi8slw",
"parentId": "cmisc08ax02wr5iddvih43xey",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120122909A9;0704;1217021\",\"rsmi\":\"CCCCCN1c2cccc(Br)c2C(c2cc3c(cc2O)OCO3)[C:11]1=[O:12].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][N:7]1[C:8](=[O:9])[CH:10]([c:13]2[cH:14][c:15]3[c:16]([cH:17][c:18]2[OH:19])[O:20][CH2:21][O:22]3)[c:23]2[cH:24][cH:25][cH:26][cH:27][c:28]21>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][N:7]1[C:8](=[O:9])[C:10]([CH2:11][OH:12])([c:13]2[cH:14][c:15]3[c:16]([cH:17][c:18]2[OH:19])[O:20][CH2:21][O:22]3)[c:23]2[cH:24][cH:25][cH:26][cH:27][c:28]21\"}",
"molecule": {
"id": "fxd9p3afgl13w3maf7pi8slw",
"inchikey": "KSNDLAVXMJYHBP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CN1C(=O)C(CO)(c2cc3c(cc2O)OCO3)c2ccccc21"
},
"children": [
{
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"routeId": "cmisc08aw02wn5iddep29h28b",
"moleculeId": "epjuzdlbzxhtnesi12tsvrii",
"parentId": "cmisc08ay02ws5idduwzqjvgb",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120122909A9;0695;1217014\",\"rsmi\":\"O[C:9]1([c:10]2[cH:11][c:12]3[c:13]([cH:14][c:15]2[OH:16])[O:17][CH2:18][O:19]3)[C:7](=[O:8])[N:6]([CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[c:26]2[c:20]1[c:21]([Br:22])[cH:23][cH:24][cH:25]2>CC[SiH](CC)CC.ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][N:6]1[C:7](=[O:8])[CH:9]([c:10]2[cH:11][c:12]3[c:13]([cH:14][c:15]2[OH:16])[O:17][CH2:18][O:19]3)[c:20]2[c:21]([Br:22])[cH:23][cH:24][cH:25][c:26]21\"}",
"molecule": {
"id": "epjuzdlbzxhtnesi12tsvrii",
"inchikey": "JXQYISCRXLWTIT-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C(c2cc3c(cc2O)OCO3)c2c(Br)cccc21"
},
"children": [
{
"id": "cmisc08ay02wv5idda2xcbx4t",
"routeId": "cmisc08aw02wn5iddep29h28b",
"moleculeId": "e56sp6fe0u99xns18jwd2ewx",
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"isLeaf": true,
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"template": null,
"metadata": null,
"molecule": {
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"smiles": "CCCCCN1C(=O)C(O)(c2cc3c(cc2O)OCO3)c2c(Br)cccc21"
},
"children": []
}
]
},
{
"id": "cmisc08ay02wu5iddjc1tclot",
"routeId": "cmisc08aw02wn5iddep29h28b",
"moleculeId": "gmanv57vpyowtnwxubci5ky0",
"parentId": "cmisc08ay02ws5idduwzqjvgb",
"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US20120122909A9;0703;1217020\",\"rsmi\":\"O[C:10]1([c:11]2[cH:12][c:13]3[c:14]([cH:15][c:16]2[OH:17])[O:18][CH2:19][O:20]3)[C:8](=[O:9])[N:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:26]2[c:21]1[cH:22][cH:23][cH:24][cH:25]2>CCCCCN1C(=O)C(O)(c2cc3c(cc2O)OCO3)c2c(Br)cccc21>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][N:7]1[C:8](=[O:9])[CH:10]([c:11]2[cH:12][c:13]3[c:14]([cH:15][c:16]2[OH:17])[O:18][CH2:19][O:20]3)[c:21]2[cH:22][cH:23][cH:24][cH:25][c:26]21\"}",
"molecule": {
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"smiles": "CCOC(=O)CN1C(=O)C(c2cc3c(cc2O)OCO3)c2ccccc21"
},
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{
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"molecule": {
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"smiles": "CCOC(=O)CN1C(=O)C(O)(c2cc3c(cc2O)OCO3)c2ccccc21"
},
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}
]
}
]
}
]
}
]
}
]
}
}