Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC[C@H](NC(=O)c1c(OCCN2CCc3ccccc3C2=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChiKey
JBIYJMFXYHDDLV-PMERELPUSA-N
Route Signature
10727e89827ccf8120ee1b4756da1400a41988004bfd4c3247c254b2eb5c6e2d
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_d097741bde5204a7c4074dde",
"signature": "10727e89827ccf8120ee1b4756da1400a41988004bfd4c3247c254b2eb5c6e2d",
"contentHash": "6501c4c96bf45f40d3d01502bbd9372986270f6c880790512a44b7687fc59d62",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_6276eaf882934c5cb193e244",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-09706",
"moleculeId": "sa_ed2258757360570fcedb2863",
"smiles": "CC[C@H](NC(=O)c1c(OCCN2CCc3ccccc3C2=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_ed2258757360570fcedb2863",
"inchikey": "JBIYJMFXYHDDLV-PMERELPUSA-N",
"smiles": "CC[C@H](NC(=O)c1c(OCCN2CCc3ccccc3C2=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12057",
"routeId": "sa_d097741bde5204a7c4074dde",
"moleculeId": "sa_ed2258757360570fcedb2863",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ed2258757360570fcedb2863",
"inchikey": "JBIYJMFXYHDDLV-PMERELPUSA-N",
"smiles": "CC[C@H](NC(=O)c1c(OCCN2CCc3ccccc3C2=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1"
},
"smiles": "CC[C@H](NC(=O)c1c(OCCN2CCc3ccccc3C2=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1",
"reactionStepId": "sa_ab4950c8b870c80a54c821d6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20020068827A1;0509;26602\",\"rsmi\":\"Cl[CH2:10][CH2:11][N:12]1[CH2:13][CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]2[C:21]1=[O:22].[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[c:7]1[c:8]([OH:9])[c:23](-[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[n:30][c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]12)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1>C1CCOC1.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[c:7]1[c:8]([O:9][CH2:10][CH2:11][N:12]2[CH2:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]3[C:21]2=[O:22])[c:23](-[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[n:30][c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]12)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:10][CH2:11][N:12]1[CH2:13][CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]2[C:21]1=[O:22].[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[c:7]1[c:8]([OH:9])[c:23](-[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[n:30][c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]12)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1>C1CCOC1.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[c:7]1[c:8]([O:9][CH2:10][CH2:11][N:12]2[CH2:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]3[C:21]2=[O:22])[c:23](-[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[n:30][c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]12)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1\"}",
"reactionStep": {
"id": "sa_ab4950c8b870c80a54c821d6",
"reactionHash": "e2d23d2cc3cd3d125df10bd4b5ec11e0a6de3593a717ff1c5dc02a6370aa85fd"
},
"children": [
{
"id": "12058",
"routeId": "sa_d097741bde5204a7c4074dde",
"moleculeId": "sa_817d5419f53e492332f468ea",
"parentId": "12057",
"isLeaf": false,
"molecule": {
"id": "sa_817d5419f53e492332f468ea",
"inchikey": "BIAVGWDGIJKWRM-FQEVSTJZSA-N",
"smiles": "CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1"
},
"smiles": "CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1",
"reactionStepId": "sa_7c6d5d490a3b99c91be5b462",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20020068827A1;0175;26584\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[c:8]([OH:9])[c:10](-[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[n:17][c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]12.[CH3:1][CH2:2][C@H:3]([NH2:4])[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1>C(=NC1CCCCC1)=NC1CCCCC1.C1CCOC1.CC#N.ClCCl.On1nnc2ccccc21>[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[c:7]1[c:8]([OH:9])[c:10](-[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[n:17][c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]12)[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1\"},\"mapped_reaction_smiles\":\"O[C:5](=[O:6])[c:7]1[c:8]([OH:9])[c:10](-[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[n:17][c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]12.[CH3:1][CH2:2][C@H:3]([NH2:4])[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1>C(=NC1CCCCC1)=NC1CCCCC1.C1CCOC1.CC#N.ClCCl.On1nnc2ccccc21>[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[c:7]1[c:8]([OH:9])[c:10](-[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[n:17][c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]12)[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1\"}",
"reactionStep": {
"id": "sa_7c6d5d490a3b99c91be5b462",
"reactionHash": "8817ee2a6ab95dfcba14148e8d61eba057ac86569021e0300b6e9584d44f8162"
},
"children": [
{
"id": "12059",
"routeId": "sa_d097741bde5204a7c4074dde",
"moleculeId": "sa_b230f8fd7e22d5dabf83b295",
"parentId": "12058",
"isLeaf": true,
"molecule": {
"id": "sa_b230f8fd7e22d5dabf83b295",
"inchikey": "AQFLVLHRZFLDDV-VIFPVBQESA-N",
"smiles": "CC[C@H](N)c1ccccc1"
},
"smiles": "CC[C@H](N)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12060",
"routeId": "sa_d097741bde5204a7c4074dde",
"moleculeId": "sa_5ab17bcf3ac9d7187ce3327c",
"parentId": "12058",
"isLeaf": true,
"molecule": {
"id": "sa_5ab17bcf3ac9d7187ce3327c",
"inchikey": "XAPRFLSJBSXESP-UHFFFAOYSA-N",
"smiles": "O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12"
},
"smiles": "O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "12061",
"routeId": "sa_d097741bde5204a7c4074dde",
"moleculeId": "sa_6468c1b7b7be001449b4ece0",
"parentId": "12057",
"isLeaf": false,
"molecule": {
"id": "sa_6468c1b7b7be001449b4ece0",
"inchikey": "NTNZBFQMQVGECO-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2CCN1CCCl"
},
"smiles": "O=C1c2ccccc2CCN1CCCl",
"reactionStepId": "sa_7f8f6e8bb1590fea623e6922",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20020068827A1;0369;26596\",\"rsmi\":\"ClC(Cl)[Cl:14].O[CH2:13][CH2:12][N:11]1[C:2](=[O:1])[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[CH2:9][CH2:10]1>O=S(Cl)Cl>[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][Cl:14]\"},\"mapped_reaction_smiles\":\"ClC(Cl)[Cl:14].O[CH2:13][CH2:12][N:11]1[C:2](=[O:1])[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[CH2:9][CH2:10]1>O=S(Cl)Cl>[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][Cl:14]\"}",
"reactionStep": {
"id": "sa_7f8f6e8bb1590fea623e6922",
"reactionHash": "379832b3532d55301b5e2d0b4ca0e18cb067bac5942390808de6994c69adede0"
},
"children": [
{
"id": "12062",
"routeId": "sa_d097741bde5204a7c4074dde",
"moleculeId": "sa_dc22e7a2b152e64af529fbf5",
"parentId": "12061",
"isLeaf": true,
"molecule": {
"id": "sa_dc22e7a2b152e64af529fbf5",
"inchikey": "HEDRZPFGACZZDS-UHFFFAOYSA-N",
"smiles": "ClC(Cl)Cl"
},
"smiles": "ClC(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12063",
"routeId": "sa_d097741bde5204a7c4074dde",
"moleculeId": "sa_157eab70e9608ddc1ed03b11",
"parentId": "12061",
"isLeaf": true,
"molecule": {
"id": "sa_157eab70e9608ddc1ed03b11",
"inchikey": "LEEFBCLMPJQYAK-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2CCN1CCO"
},
"smiles": "O=C1c2ccccc2CCN1CCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}