Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OCCNC[C@H](Nc1cncc(-c2ccc3[nH]nc(F)c3c2)c1)c1ccccc1
InChiKey
RPWPZQWBUFBSCQ-NRFANRHFSA-N
Route Content Hash
710aec45210987e85f5ef3769131b05a874b9abf9879c26524beaaa47314bb64
Route Signature
931fed6002d92811c0e46795efe6b212b3d74dfb4a592c6201834c3d88fed429
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": "cmisc08am02vc5iddojk0x61f",
"signature": "931fed6002d92811c0e46795efe6b212b3d74dfb4a592c6201834c3d88fed429",
"contentHash": "710aec45210987e85f5ef3769131b05a874b9abf9879c26524beaaa47314bb64",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08am02vb5iddoofjazcm",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00864",
"moleculeId": "j9sawnexetuyhmrtrsy6hdea",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "j9sawnexetuyhmrtrsy6hdea",
"inchikey": "RPWPZQWBUFBSCQ-NRFANRHFSA-N",
"smiles": "OCCNC[C@H](Nc1cncc(-c2ccc3[nH]nc(F)c3c2)c1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08an02vd5idda3em6iof",
"routeId": "cmisc08am02vc5iddojk0x61f",
"moleculeId": "j9sawnexetuyhmrtrsy6hdea",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150266878A1;0356;1758429\",\"rsmi\":\"O=[C:3]([CH2:2][OH:1])[NH:4][CH2:5][C@H:6]([NH:7][c:8]1[cH:9][c:10](-[c:11]2[cH:12][cH:13][c:14]3[nH:15][n:16][c:17]([F:18])[c:19]3[cH:20]2)[cH:21][n:22][cH:23]1)[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1>C1CCOC1>[OH:1][CH2:2][CH2:3][NH:4][CH2:5][C@H:6]([NH:7][c:8]1[cH:9][c:10](-[c:11]2[cH:12][cH:13][c:14]3[nH:15][n:16][c:17]([F:18])[c:19]3[cH:20]2)[cH:21][n:22][cH:23]1)[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1\"}",
"molecule": {
"id": "j9sawnexetuyhmrtrsy6hdea",
"inchikey": "RPWPZQWBUFBSCQ-NRFANRHFSA-N",
"smiles": "OCCNC[C@H](Nc1cncc(-c2ccc3[nH]nc(F)c3c2)c1)c1ccccc1"
},
"children": [
{
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"routeId": "cmisc08am02vc5iddojk0x61f",
"moleculeId": "rsaas524rsillhtkkqqodl0w",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150266878A1;0355;1758428\",\"rsmi\":\"Br[c:11]1[cH:10][c:9]([NH:8][C@@H:7]([CH2:6][NH:5][C:2](=[O:1])[CH2:3][OH:4])[c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[cH:24][n:23][cH:22]1.CC1(C)OB([c:12]2[cH:13][cH:14][c:15]3[nH:16][n:17][c:18]([F:19])[c:20]3[cH:21]2)OC1(C)C>C1COCCO1.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[O:1]=[C:2]([CH2:3][OH:4])[NH:5][CH2:6][C@H:7]([NH:8][c:9]1[cH:10][c:11](-[c:12]2[cH:13][cH:14][c:15]3[nH:16][n:17][c:18]([F:19])[c:20]3[cH:21]2)[cH:22][n:23][cH:24]1)[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "rsaas524rsillhtkkqqodl0w",
"inchikey": "VKZPXVAKVGBVBB-FQEVSTJZSA-N",
"smiles": "O=C(CO)NC[C@H](Nc1cncc(-c2ccc3[nH]nc(F)c3c2)c1)c1ccccc1"
},
"children": [
{
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"parentId": "cmisc08ao02ve5idd8gtzl6wx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150266878A1;0289;1758394\",\"rsmi\":\"Br[c:6]1[cH:7][cH:8][c:9]2[nH:10][n:11][c:12]([F:13])[c:14]2[cH:15]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:17]([CH3:18])([CH3:19])[O:16]2)OC1(C)C>C1COCCO1.CC(=O)O[K].Cl[Pd]Cl.[CH]1[CH][CH]C(P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH]C(P(c2ccccc2)c2ccccc2)[CH]1.[Fe]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]3[nH:10][n:11][c:12]([F:13])[c:14]3[cH:15]2)[O:16][C:17]1([CH3:18])[CH3:19]\"}",
"molecule": {
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"inchikey": "HICQYIDVMJLTRA-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc3[nH]nc(F)c3c2)OC1(C)C"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
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},
{
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"moleculeId": "tdsy43vvacrwa6zkguttcrvz",
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"reactionHash": null,
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"molecule": {
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"inchikey": "YGAXEFQRZVEQAZ-UHFFFAOYSA-N",
"smiles": "Fc1n[nH]c2ccc(Br)cc12"
},
"children": []
}
]
},
{
"id": "cmisc08ao02vg5iddqy32vy6c",
"routeId": "cmisc08am02vc5iddojk0x61f",
"moleculeId": "ph44w1gukmse5j94pn1lvsbo",
"parentId": "cmisc08ao02ve5idd8gtzl6wx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150266878A1;0354;1758427\",\"rsmi\":\"O[C:2](=[O:1])[CH2:3][OH:4].[NH2:5][CH2:6][C@H:7]([NH:8][c:9]1[cH:10][c:11]([Br:12])[cH:13][n:14][cH:15]1)[c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1>CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F.O>[O:1]=[C:2]([CH2:3][OH:4])[NH:5][CH2:6][C@H:7]([NH:8][c:9]1[cH:10][c:11]([Br:12])[cH:13][n:14][cH:15]1)[c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1\"}",
"molecule": {
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"inchikey": "WVFGJUAXCLTMCP-AWEZNQCLSA-N",
"smiles": "O=C(CO)NC[C@H](Nc1cncc(Br)c1)c1ccccc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20150266878A1;0318;1758406\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:1]1[CH2:2][C@H:3]([NH:4][c:5]1[cH:6][c:7]([Br:8])[cH:9][n:10][cH:11]1)[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1>CCO.NN.O.O>[NH2:1][CH2:2][C@H:3]([NH:4][c:5]1[cH:6][c:7]([Br:8])[cH:9][n:10][cH:11]1)[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1\"}",
"molecule": {
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"smiles": "NC[C@H](Nc1cncc(Br)c1)c1ccccc1"
},
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"metadata": "{\"ID\":\"US20150266878A1;0316;1758405\",\"rsmi\":\"O[CH2:12][C@H:13]([NH:14][c:15]1[cH:16][c:17]([Br:18])[cH:19][n:20][cH:21]1)[c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1.[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[NH:11]1>C1CCOC1.CCOC(=O)N=NC(=O)OCC.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]1[CH2:12][C@H:13]([NH:14][c:15]1[cH:16][c:17]([Br:18])[cH:19][n:20][cH:21]1)[c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1\"}",
"molecule": {
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{
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]
}
]
}
}