Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccccc1S(=O)(=O)N(C)c1cccc2cc(C3=NCC(CC(=O)Nc4nnn[nH]4)S3)[nH]c12
InChiKey
REJOUTFFZLZIDY-UHFFFAOYSA-N
Route Content Hash
2a0c6e6fb0aca791e8719a960b0746b7fdc9a8806e6bda95e930778faef038cf
Route Signature
8ae3bcd6f11d14e5a0511eb983063cbdd8b6faafa812e5e1031bea363452e26f
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": "cmisc0ak602gt7qddmfgrksfz",
"signature": "8ae3bcd6f11d14e5a0511eb983063cbdd8b6faafa812e5e1031bea363452e26f",
"contentHash": "2a0c6e6fb0aca791e8719a960b0746b7fdc9a8806e6bda95e930778faef038cf",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ak602gs7qddpxequr7u",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01009",
"moleculeId": "t92pwbm7ewfevmshahhzsx5n",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "t92pwbm7ewfevmshahhzsx5n",
"inchikey": "REJOUTFFZLZIDY-UHFFFAOYSA-N",
"smiles": "COc1ccccc1S(=O)(=O)N(C)c1cccc2cc(C3=NCC(CC(=O)Nc4nnn[nH]4)S3)[nH]c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ak802gu7qdd2ofafytv",
"routeId": "cmisc0ak602gt7qddmfgrksfz",
"moleculeId": "t92pwbm7ewfevmshahhzsx5n",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100137610A1;2732;891321\",\"rsmi\":\"O[C:19]([CH2:18][CH:17]1[CH2:16][N:15]=[C:14]([c:13]2[nH:12][c:11]3[c:10]([N:8]([S:5]([c:4]4[c:3]([O:2][CH3:1])[cH:36][cH:35][cH:34][cH:33]4)(=[O:6])=[O:7])[CH3:9])[cH:32][cH:31][cH:30][c:29]3[cH:28]2)[S:27]1)=[O:20].[NH2:21][c:22]1[n:23][n:24][n:25][nH:26]1>CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.Cl.On1nnc2ccccc21>[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[N:8]([CH3:9])[c:10]2[c:11]3[nH:12][c:13]([C:14]4=[N:15][CH2:16][CH:17]([CH2:18][C:19](=[O:20])[NH:21][c:22]5[n:23][n:24][n:25][nH:26]5)[S:27]4)[cH:28][c:29]3[cH:30][cH:31][cH:32]2)[cH:33][cH:34][cH:35][cH:36]1\"}",
"molecule": {
"id": "t92pwbm7ewfevmshahhzsx5n",
"inchikey": "REJOUTFFZLZIDY-UHFFFAOYSA-N",
"smiles": "COc1ccccc1S(=O)(=O)N(C)c1cccc2cc(C3=NCC(CC(=O)Nc4nnn[nH]4)S3)[nH]c12"
},
"children": [
{
"id": "cmisc0ak802gv7qddkpzyizzi",
"routeId": "cmisc0ak602gt7qddmfgrksfz",
"moleculeId": "y0tu99cgn5nyo32fe0i69mir",
"parentId": "cmisc0ak802gu7qdd2ofafytv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100137610A1;2721;891316\",\"rsmi\":\"CC[O:21][C:19]([CH2:18][CH:17]1[CH2:16][N:15]=[C:14]([c:13]2[nH:12][c:11]3[c:10]([N:8]([S:5]([c:4]4[c:3]([O:2][CH3:1])[cH:31][cH:30][cH:29][cH:28]4)(=[O:6])=[O:7])[CH3:9])[cH:27][cH:26][cH:25][c:24]3[cH:23]2)[S:22]1)=[O:20]>C1CCOC1.CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.[K+].O>[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[N:8]([CH3:9])[c:10]2[c:11]3[nH:12][c:13]([C:14]4=[N:15][CH2:16][CH:17]([CH2:18][C:19](=[O:20])[OH:21])[S:22]4)[cH:23][c:24]3[cH:25][cH:26][cH:27]2)[cH:28][cH:29][cH:30][cH:31]1\"}",
"molecule": {
"id": "y0tu99cgn5nyo32fe0i69mir",
"inchikey": "LQRWAEPEIPOVDD-UHFFFAOYSA-N",
"smiles": "COc1ccccc1S(=O)(=O)N(C)c1cccc2cc(C3=NCC(CC(=O)O)S3)[nH]c12"
},
"children": [
{
"id": "cmisc0ak802gx7qddubm6atx2",
"routeId": "cmisc0ak602gt7qddmfgrksfz",
"moleculeId": "smzfeq5qjrefyfuibeg8ys9z",
"parentId": "cmisc0ak802gv7qddkpzyizzi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100137610A1;2716;891314\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[C:7][CH3:8].[NH2:9][C:10]([c:11]1[cH:12][c:13]2[cH:14][cH:15][cH:16][c:17]([N:18]([CH3:19])[S:20](=[O:21])(=[O:22])[c:23]3[c:24]([O:25][CH3:26])[cH:27][cH:28][cH:29][cH:30]3)[c:31]2[nH:32]1)=[S:33]>C1CCOC1.CCCCP(CCCC)CCCC.Cc1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]1[CH2:8][N:9]=[C:10]([c:11]2[cH:12][c:13]3[cH:14][cH:15][cH:16][c:17]([N:18]([CH3:19])[S:20](=[O:21])(=[O:22])[c:23]4[c:24]([O:25][CH3:26])[cH:27][cH:28][cH:29][cH:30]4)[c:31]3[nH:32]2)[S:33]1\"}",
"molecule": {
"id": "smzfeq5qjrefyfuibeg8ys9z",
"inchikey": "DGMIEMVGYNPRMU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4ccccc4OC)c3[nH]2)S1"
},
"children": [
{
"id": "cmisc0ak802gy7qddsvjf2xhs",
"routeId": "cmisc0ak602gt7qddmfgrksfz",
"moleculeId": "oh2qp3xg02ygkz181vos4sns",
"parentId": "cmisc0ak802gx7qddubm6atx2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oh2qp3xg02ygkz181vos4sns",
"inchikey": "FCJJZKCJURDYNF-UHFFFAOYSA-N",
"smiles": "CC#CC(=O)OCC"
},
"children": []
},
{
"id": "cmisc0ak802gz7qdd0nrq2tgu",
"routeId": "cmisc0ak602gt7qddmfgrksfz",
"moleculeId": "xsy80txezhfe7iyfy1fs333w",
"parentId": "cmisc0ak802gx7qddubm6atx2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100137610A1;2281;891181\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:16])S2)cc1.O=[C:14]([c:13]1[nH:12][c:11]2[c:10]([N:8]([S:5]([c:4]3[c:3]([O:2][CH3:1])[cH:25][cH:24][cH:23][cH:22]3)(=[O:6])=[O:7])[CH3:9])[cH:21][cH:20][cH:19][c:18]2[cH:17]1)[NH2:15]>C1CCOC1>[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[N:8]([CH3:9])[c:10]2[c:11]3[nH:12][c:13]([C:14]([NH2:15])=[S:16])[cH:17][c:18]3[cH:19][cH:20][cH:21]2)[cH:22][cH:23][cH:24][cH:25]1\"}",
"molecule": {
"id": "xsy80txezhfe7iyfy1fs333w",
"inchikey": "BIOHUTJBTFZOPI-UHFFFAOYSA-N",
"smiles": "COc1ccccc1S(=O)(=O)N(C)c1cccc2cc(C(N)=S)[nH]c12"
},
"children": [
{
"id": "cmisc0ak802h07qdd5z39eh0h",
"routeId": "cmisc0ak602gt7qddmfgrksfz",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
"parentId": "cmisc0ak802gz7qdd0nrq2tgu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjekodfsed5v9biubn64b6dh",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"children": []
},
{
"id": "cmisc0ak802h17qdd8i22w8bx",
"routeId": "cmisc0ak602gt7qddmfgrksfz",
"moleculeId": "lfo93dals20t6x4rw60kk1ex",
"parentId": "cmisc0ak802gz7qdd0nrq2tgu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100137610A1;2279;891180\",\"rsmi\":\"CC[N:15]=C=NCCCN(C)C.O[C:14]([c:13]1[nH:12][c:11]2[c:10]([N:8]([S:5]([c:4]3[c:3]([O:2][CH3:1])[cH:25][cH:24][cH:23][cH:22]3)(=[O:6])=[O:7])[CH3:9])[cH:21][cH:20][cH:19][c:18]2[cH:17]1)=[O:16]>CCOC(C)=O.CN(C)C=O.Cl>[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[N:8]([CH3:9])[c:10]2[c:11]3[nH:12][c:13]([C:14]([NH2:15])=[O:16])[cH:17][c:18]3[cH:19][cH:20][cH:21]2)[cH:22][cH:23][cH:24][cH:25]1\"}",
"molecule": {
"id": "lfo93dals20t6x4rw60kk1ex",
"inchikey": "YRYZJXLCBJYIED-UHFFFAOYSA-N",
"smiles": "COc1ccccc1S(=O)(=O)N(C)c1cccc2cc(C(N)=O)[nH]c12"
},
"children": [
{
"id": "cmisc0ak802h27qddt34mkkeo",
"routeId": "cmisc0ak602gt7qddmfgrksfz",
"moleculeId": "gbpky4jgsc2iho0u31mhkz0f",
"parentId": "cmisc0ak802h17qdd8i22w8bx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "LMDZBCPBFSXMTL-UHFFFAOYSA-N",
"smiles": "CCN=C=NCCCN(C)C"
},
"children": []
},
{
"id": "cmisc0ak902h37qdd7tif4jfz",
"routeId": "cmisc0ak602gt7qddmfgrksfz",
"moleculeId": "dgucpxlydv03fdarkvng8fy4",
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"reactionHash": null,
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"molecule": {
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"smiles": "COc1ccccc1S(=O)(=O)N(C)c1cccc2cc(C(=O)O)[nH]c12"
},
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}
]
}
]
}
]
}
]
},
{
"id": "cmisc0ak802gw7qdd13hl5gmh",
"routeId": "cmisc0ak602gt7qddmfgrksfz",
"moleculeId": "demqc7x84c80uwfj6ii46epg",
"parentId": "cmisc0ak802gu7qdd2ofafytv",
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"reactionHash": null,
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"molecule": {
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"inchikey": "ULRPISSMEBPJLN-UHFFFAOYSA-N",
"smiles": "Nc1nnn[nH]1"
},
"children": []
}
]
}
}