Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC(Cc1ccccc1)=NO2
InChiKey
PHQDVMIDBKHSKP-UHFFFAOYSA-N
Route Signature
ef73f2754096c807c79c7d71cb78c221c03c017cb0e097bc7b44c81eba8d613e
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwso00gizfdd3m5wz93n",
"signature": "ef73f2754096c807c79c7d71cb78c221c03c017cb0e097bc7b44c81eba8d613e",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwso00ghzfddg0xwitt3",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-02681",
"moleculeId": "qcfzkixxb5vzs26vlhfyjepo",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qcfzkixxb5vzs26vlhfyjepo",
"inchikey": "PHQDVMIDBKHSKP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(Cc1ccccc1)=NO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwso00gjzfddaltp09sy",
"routeId": "cmisbzwso00gizfdd3m5wz93n",
"moleculeId": "qcfzkixxb5vzs26vlhfyjepo",
"parentId": null,
"reactionStepId": "kbna8mctoqjtuoocyht8p1fm",
"isLeaf": false,
"molecule": {
"id": "qcfzkixxb5vzs26vlhfyjepo",
"inchikey": "PHQDVMIDBKHSKP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(Cc1ccccc1)=NO2"
},
"reactionStep": {
"id": "kbna8mctoqjtuoocyht8p1fm",
"reactionHash": "6f946500aea3658a4e2f126ec4949a56103dafe218739857234e028b60132757",
"template": null,
"metadata": "{\"ID\":\"US20080269271A1;0377;627059\",\"rsmi\":\"Cl[C:15]([CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)=[N:23][OH:24].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11](=[CH2:14])[CH2:12][CH2:13]1>CCN(CC)CC.ClCCl.O.Cl.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]2([CH2:12][CH2:13]1)[CH2:14][C:15]([CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)=[N:23][O:24]2\"}"
},
"children": [
{
"id": "cmisbzwsp00gkzfddurp8manz",
"routeId": "cmisbzwso00gizfdd3m5wz93n",
"moleculeId": "fs0b5vtmmxp6yydiehcw6u11",
"parentId": "cmisbzwso00gjzfddaltp09sy",
"reactionStepId": "i5jyjqdcdysl0t4rls6s3q5s",
"isLeaf": false,
"molecule": {
"id": "fs0b5vtmmxp6yydiehcw6u11",
"inchikey": "PDTZMULNKGUIEJ-UHFFFAOYSA-N",
"smiles": "C=C1CCN(C(=O)OC(C)(C)C)CC1"
},
"reactionStep": {
"id": "i5jyjqdcdysl0t4rls6s3q5s",
"reactionHash": "9fcd260d95514a676fcefaab248d7d0e264fee47bf501280dee2fbeda4423a20",
"template": null,
"metadata": "{\"ID\":\"US20080269271A1;0349;627049\",\"rsmi\":\"O=[C:2]1[CH2:3][CH2:4][N:5]([C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[CH2:13][CH2:14]1.c1ccc([P+](c2ccccc2)(c2ccccc2)[CH3:1])cc1>CC(C)(C)O.CCOCC.Br.Cl.[K+].N>[CH2:1]=[C:2]1[CH2:3][CH2:4][N:5]([C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[CH2:13][CH2:14]1\"}"
},
"children": [
{
"id": "cmisbzwsp00gmzfdd6cxx1lut",
"routeId": "cmisbzwso00gizfdd3m5wz93n",
"moleculeId": "tg4wct363kt2a9sqmp9ecixu",
"parentId": "cmisbzwsp00gkzfddurp8manz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tg4wct363kt2a9sqmp9ecixu",
"inchikey": "ROUYFJUVMYHXFJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(=O)CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwsp00gnzfddgk1rv3ff",
"routeId": "cmisbzwso00gizfdd3m5wz93n",
"moleculeId": "jy7qmnms9otvcv9hxs65bdrn",
"parentId": "cmisbzwsp00gkzfddurp8manz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jy7qmnms9otvcv9hxs65bdrn",
"inchikey": "AZFQCTBZOPUVOW-UHFFFAOYSA-N",
"smiles": "C[P+](c1ccccc1)(c1ccccc1)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzwsp00glzfddi4ytwmz3",
"routeId": "cmisbzwso00gizfdd3m5wz93n",
"moleculeId": "oplzmi4h37fj5v9w5i8m5qi7",
"parentId": "cmisbzwso00gjzfddaltp09sy",
"reactionStepId": "jdnn7ccqdbggp7bmuhks3sx4",
"isLeaf": false,
"molecule": {
"id": "oplzmi4h37fj5v9w5i8m5qi7",
"inchikey": "GZBWRHWHHPBVHE-UHFFFAOYSA-N",
"smiles": "ON=C(Cl)Cc1ccccc1"
},
"reactionStep": {
"id": "jdnn7ccqdbggp7bmuhks3sx4",
"reactionHash": "e367bb7279b6ea0f6cbd229f7ef88938806c7b79ab5dd14484f3328eb3846f61",
"template": null,
"metadata": "{\"ID\":\"US20080269271A1;0376;627058\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:4].[OH:1][N:2]=[CH:3][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1>CCOCC.CN(C)C=O.O>[OH:1][N:2]=[C:3]([Cl:4])[CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1\"}"
},
"children": [
{
"id": "cmisbzwsp00gozfddxjiuellm",
"routeId": "cmisbzwso00gizfdd3m5wz93n",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
"parentId": "cmisbzwsp00glzfddi4ytwmz3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vox5yuq59rybvkh246qo7jdj",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwsp00gpzfddkduozufp",
"routeId": "cmisbzwso00gizfdd3m5wz93n",
"moleculeId": "gwkunyj70zd9x0djt4jms3br",
"parentId": "cmisbzwsp00glzfddi4ytwmz3",
"reactionStepId": "ezrcc0909ttsl7eut86keetg",
"isLeaf": false,
"molecule": {
"id": "gwkunyj70zd9x0djt4jms3br",
"inchikey": "CXISHLWVCSLKOJ-UHFFFAOYSA-N",
"smiles": "ON=CCc1ccccc1"
},
"reactionStep": {
"id": "ezrcc0909ttsl7eut86keetg",
"reactionHash": "b998d42a77d79ebc23f7ccc5e8b3460d9a0b5e95e24fd4730557ef6f3fe16a8c",
"template": null,
"metadata": "{\"ID\":\"US20080269271A1;0375;627057\",\"rsmi\":\"O=[CH:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1.[OH:1][NH2:2]>CCO.Cl.c1ccncc1>[OH:1][N:2]=[CH:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1\"}"
},
"children": [
{
"id": "cmisbzwsp00gqzfdd815oqv72",
"routeId": "cmisbzwso00gizfdd3m5wz93n",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisbzwsp00gpzfddkduozufp",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwsq00grzfdde722o2eg",
"routeId": "cmisbzwso00gizfdd3m5wz93n",
"moleculeId": "j1u274n0wcqbpuica0e1qfsb",
"parentId": "cmisbzwsp00gpzfddkduozufp",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "j1u274n0wcqbpuica0e1qfsb",
"inchikey": "DTUQWGWMVIHBKE-UHFFFAOYSA-N",
"smiles": "O=CCc1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}