Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(O)cc1
InChiKey
MHFBKOVCLNXVBK-UHFFFAOYSA-N
Route Content Hash
7c3d104214c1c2e22f225cdf3575fbc84717a2337f574c53bb88784f92a15a7b
Route Signature
4afbd0e8d1fc96e5e481c07275130400ea7ab52e20a79729734bf800ab8c0670
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0an402sm7qddcn0k7l7w",
"signature": "4afbd0e8d1fc96e5e481c07275130400ea7ab52e20a79729734bf800ab8c0670",
"contentHash": "7c3d104214c1c2e22f225cdf3575fbc84717a2337f574c53bb88784f92a15a7b",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0an402sl7qddish7j8lp",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01498",
"moleculeId": "zfz2i7w48legb1wv67a9alc9",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zfz2i7w48legb1wv67a9alc9",
"inchikey": "MHFBKOVCLNXVBK-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0an502sn7qddur0r0v0u",
"routeId": "cmisc0an402sm7qddcn0k7l7w",
"moleculeId": "zfz2i7w48legb1wv67a9alc9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120142686A1;0292;1225436\",\"rsmi\":\"Br[c:29]1[cH:28][cH:27][c:26](-[n:25]2[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6]3[cH:7][c:8]([CH:9]4[CH2:10][CH2:11]4)[c:12]([N:13]([CH2:14][CH2:15][CH2:16][OH:17])[S:18]([CH3:19])(=[O:20])=[O:21])[cH:22][c:23]3[n:24]2)[cH:32][cH:31]1.[OH2:30]>C1COCCO1.Cl.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[K+].[Pd].[Pd]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][c:8]([CH:9]3[CH2:10][CH2:11]3)[c:12]([N:13]([CH2:14][CH2:15][CH2:16][OH:17])[S:18]([CH3:19])(=[O:20])=[O:21])[cH:22][c:23]2[n:24][n:25]1-[c:26]1[cH:27][cH:28][c:29]([OH:30])[cH:31][cH:32]1\"}",
"molecule": {
"id": "zfz2i7w48legb1wv67a9alc9",
"inchikey": "MHFBKOVCLNXVBK-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(O)cc1"
},
"children": [
{
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"moleculeId": "j2ccahyh5l7vgbkkyg6xmrc3",
"parentId": "cmisc0an502sn7qddur0r0v0u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120142686A1;0274;1225433\",\"rsmi\":\"Br[CH2:14][CH2:15][CH2:16][OH:17].[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][c:8]([CH:9]3[CH2:10][CH2:11]3)[c:12]([NH:13][S:18]([CH3:19])(=[O:20])=[O:21])[cH:22][c:23]2[n:24][n:25]1-[c:26]1[cH:27][cH:28][c:29]([Br:30])[cH:31][cH:32]1>CC#N.CCOC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][c:8]([CH:9]3[CH2:10][CH2:11]3)[c:12]([N:13]([CH2:14][CH2:15][CH2:16][OH:17])[S:18]([CH3:19])(=[O:20])=[O:21])[cH:22][c:23]2[n:24][n:25]1-[c:26]1[cH:27][cH:28][c:29]([Br:30])[cH:31][cH:32]1\"}",
"molecule": {
"id": "j2ccahyh5l7vgbkkyg6xmrc3",
"inchikey": "YKUQIUYIIZRUPH-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1"
},
"children": [
{
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"moleculeId": "yf3k2s541ec47p1ly5qi2wyy",
"parentId": "cmisc0an502so7qdd0n6baw3v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120142686A1;0241;1225422\",\"rsmi\":\"Cl[S:14]([CH3:15])(=[O:16])=[O:17].[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][c:8]([CH:9]3[CH2:10][CH2:11]3)[c:12]([NH2:13])[cH:18][c:19]2[n:20][n:21]1-[c:22]1[cH:23][cH:24][c:25]([Br:26])[cH:27][cH:28]1>CCN(C(C)C)C(C)C.CCO.Cl.ClCCl.[K+].O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][c:8]([CH:9]3[CH2:10][CH2:11]3)[c:12]([NH:13][S:14]([CH3:15])(=[O:16])=[O:17])[cH:18][c:19]2[n:20][n:21]1-[c:22]1[cH:23][cH:24][c:25]([Br:26])[cH:27][cH:28]1\"}",
"molecule": {
"id": "yf3k2s541ec47p1ly5qi2wyy",
"inchikey": "QFMJUNJVFSANCQ-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c2cc(C3CC3)c(NS(C)(=O)=O)cc2nn1-c1ccc(Br)cc1"
},
"children": [
{
"id": "cmisc0an502ss7qddzkfiujzc",
"routeId": "cmisc0an402sm7qddcn0k7l7w",
"moleculeId": "d508cavj4iqab9ip7e8z789u",
"parentId": "cmisc0an502sq7qddt6kuj1dv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120142686A1;0240;1225421\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[c:8]([CH:9]2[CH2:10][CH2:11]2)[cH:7][c:6]2[c:5]([C:3]([NH:2][CH3:1])=[O:4])[n:17](-[c:18]3[cH:19][cH:20][c:21]([Br:22])[cH:23][cH:24]3)[n:16][c:15]2[cH:14]1>CCO.CO.ClCCl.O.Cl.[Fe].N>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][c:8]([CH:9]3[CH2:10][CH2:11]3)[c:12]([NH2:13])[cH:14][c:15]2[n:16][n:17]1-[c:18]1[cH:19][cH:20][c:21]([Br:22])[cH:23][cH:24]1\"}",
"molecule": {
"id": "d508cavj4iqab9ip7e8z789u",
"inchikey": "ATYMWMUFMVRUAS-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c2cc(C3CC3)c(N)cc2nn1-c1ccc(Br)cc1"
},
"children": [
{
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"routeId": "cmisc0an402sm7qddcn0k7l7w",
"moleculeId": "ujaui562dr1r8wnjbox68j0k",
"parentId": "cmisc0an502ss7qddzkfiujzc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120142686A1;0239;1225420\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6]2[cH:7][c:8]([CH:9]3[CH2:10][CH2:11]3)[c:12]([N+:13](=[O:14])[O-:15])[cH:16][c:17]2[n:18][n:19]1-[c:20]1[cH:21][cH:22][c:23]([Br:24])[cH:25][cH:26]1.[CH3:1][NH2:2]>O=P(Cl)(Cl)Cl.c1ccncc1>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][c:8]([CH:9]3[CH2:10][CH2:11]3)[c:12]([N+:13](=[O:14])[O-:15])[cH:16][c:17]2[n:18][n:19]1-[c:20]1[cH:21][cH:22][c:23]([Br:24])[cH:25][cH:26]1\"}",
"molecule": {
"id": "ujaui562dr1r8wnjbox68j0k",
"inchikey": "TVMRARIHPAIHNM-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c2cc(C3CC3)c([N+](=O)[O-])cc2nn1-c1ccc(Br)cc1"
},
"children": [
{
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"reactionHash": null,
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"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
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},
{
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"molecule": {
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"inchikey": "PBWOWHPUIDXSNG-UHFFFAOYSA-N",
"smiles": "O=C(O)c1c2cc(C3CC3)c([N+](=O)[O-])cc2nn1-c1ccc(Br)cc1"
},
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}
]
}
]
},
{
"id": "cmisc0an502st7qddcrmcgnn1",
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"molecule": {
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"smiles": "CS(=O)(=O)Cl"
},
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}
]
},
{
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"smiles": "OCCCBr"
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{
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"smiles": "O"
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}
}