Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)Cc1cccc(OCCCN(Cc2cccc(OC(F)(F)F)c2)CC(c2ccccc2)c2ccccc2)c1
InChiKey
ONYLCUYSUHWEDH-UHFFFAOYSA-N
Route Content Hash
a4115f6a1b9c289e069842b1707f235738424e321a887b8723beae0f35bc1848
Route Signature
53eccee1a1e7a3b255ac5f577b1e21503469c5076a601cdb20142b36c274548f
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": "cmisc00d002ou19ddc4lqbt34",
"signature": "53eccee1a1e7a3b255ac5f577b1e21503469c5076a601cdb20142b36c274548f",
"contentHash": "a4115f6a1b9c289e069842b1707f235738424e321a887b8723beae0f35bc1848",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d4c01pma8ddue2ru50v",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02986",
"moleculeId": "wnxq7qf9mcxg3fronuggvmv7",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wnxq7qf9mcxg3fronuggvmv7",
"inchikey": "ONYLCUYSUHWEDH-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1cccc(OCCCN(Cc2cccc(OC(F)(F)F)c2)CC(c2ccccc2)c2ccccc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc00d102ov19ddh60evsmv",
"routeId": "cmisc00d002ou19ddc4lqbt34",
"moleculeId": "wnxq7qf9mcxg3fronuggvmv7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08993628B2;0076;1599368\",\"rsmi\":\"C[O:3][C:2](=[O:1])[CH2:4][c:5]1[cH:6][c:7]([O:8][CH2:9][CH2:10][CH2:11][N:12]([CH2:13][c:14]2[cH:15][c:16]([O:17][C:18]([F:19])([F:20])[F:21])[cH:22][cH:23][cH:24]2)[CH2:25][CH:26]([c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)[cH:39][cH:40][cH:41]1>CO.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[cH:6][c:7]([O:8][CH2:9][CH2:10][CH2:11][N:12]([CH2:13][c:14]2[cH:15][c:16]([O:17][C:18]([F:19])([F:20])[F:21])[cH:22][cH:23][cH:24]2)[CH2:25][CH:26]([c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)[cH:39][cH:40][cH:41]1\"}",
"molecule": {
"id": "wnxq7qf9mcxg3fronuggvmv7",
"inchikey": "ONYLCUYSUHWEDH-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1cccc(OCCCN(Cc2cccc(OC(F)(F)F)c2)CC(c2ccccc2)c2ccccc2)c1"
},
"children": [
{
"id": "cmisc00d102ow19dd4bz0jqwz",
"routeId": "cmisc00d002ou19ddc4lqbt34",
"moleculeId": "eloxi5d6jlaszmz2u848978g",
"parentId": "cmisc00d102ov19ddh60evsmv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08993628B2;0066;1599358\",\"rsmi\":\"Br[CH2:14][c:15]1[cH:16][c:17]([O:18][C:19]([F:20])([F:21])[F:22])[cH:23][cH:24][cH:25]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][NH:13][CH2:26][CH:27]([c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[c:34]2[cH:35][cH:36][cH:37][cH:38][cH:39]2)[cH:40][cH:41][cH:42]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][c:17]([O:18][C:19]([F:20])([F:21])[F:22])[cH:23][cH:24][cH:25]2)[CH2:26][CH:27]([c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[c:34]2[cH:35][cH:36][cH:37][cH:38][cH:39]2)[cH:40][cH:41][cH:42]1\"}",
"molecule": {
"id": "eloxi5d6jlaszmz2u848978g",
"inchikey": "HPFOCJLYJZXMHF-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1cccc(OCCCN(Cc2cccc(OC(F)(F)F)c2)CC(c2ccccc2)c2ccccc2)c1"
},
"children": [
{
"id": "cmisc00d102ox19ddlyc80vma",
"routeId": "cmisc00d002ou19ddc4lqbt34",
"moleculeId": "ipfotatirh0h54snlp0hvkyq",
"parentId": "cmisc00d102ow19dd4bz0jqwz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08993628B2;0063;1599356\",\"rsmi\":\"Br[CH2:12][CH2:11][CH2:10][O:9][c:8]1[cH:7][c:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[cH:30][cH:29][cH:28]1.[NH2:13][CH2:14][CH:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1>CS(C)=O.O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][NH:13][CH2:14][CH:15]([c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[cH:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "ipfotatirh0h54snlp0hvkyq",
"inchikey": "ATGDXFDBYPMODJ-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1cccc(OCCCNCC(c2ccccc2)c2ccccc2)c1"
},
"children": [
{
"id": "cmisc00d202oz19ddpfyxft1f",
"routeId": "cmisc00d002ou19ddc4lqbt34",
"moleculeId": "vx5uakuex3nolltep0s272xz",
"parentId": "cmisc00d102ox19ddlyc80vma",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08993628B2;0062;1599355\",\"rsmi\":\"O[c:8]1[cH:7][c:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[cH:16][cH:15][cH:14]1.[OH:9][CH2:10][CH2:11][CH2:12][Br:13]>CC(C)OC(=O)N=NC(=O)OC(C)C.ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][Br:13])[cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "vx5uakuex3nolltep0s272xz",
"inchikey": "UDKUNKJCVDYGCB-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1cccc(OCCCBr)c1"
},
"children": [
{
"id": "cmisc00d202p119ddrualhjg2",
"routeId": "cmisc00d002ou19ddc4lqbt34",
"moleculeId": "t2ye7i4vczxnsdbz33fbwyj0",
"parentId": "cmisc00d202oz19ddpfyxft1f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08993628B2;0061;1599354\",\"rsmi\":\"O[C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([OH:9])[cH:10][cH:11][cH:12]1.[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([OH:9])[cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "t2ye7i4vczxnsdbz33fbwyj0",
"inchikey": "AMDDOQIUPAINLH-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1cccc(O)c1"
},
"children": [
{
"id": "cmisc00d202p319dd6slytqvz",
"routeId": "cmisc00d002ou19ddc4lqbt34",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc00d202p119ddrualhjg2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc00d202p419ddxql5j32g",
"routeId": "cmisc00d002ou19ddc4lqbt34",
"moleculeId": "di9potrqgul4l7t4fp5lcxdf",
"parentId": "cmisc00d202p119ddrualhjg2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "di9potrqgul4l7t4fp5lcxdf",
"inchikey": "FVMDYYGIDFPZAX-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1cccc(O)c1"
},
"children": []
}
]
},
{
"id": "cmisc00d202p219dd4oz2mq3u",
"routeId": "cmisc00d002ou19ddc4lqbt34",
"moleculeId": "icxzp3vulc6tjmhqlxrqhzij",
"parentId": "cmisc00d202oz19ddpfyxft1f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "icxzp3vulc6tjmhqlxrqhzij",
"inchikey": "RQFUZUMFPRMVDX-UHFFFAOYSA-N",
"smiles": "OCCCBr"
},
"children": []
}
]
},
{
"id": "cmisc00d202p019ddciepsc0z",
"routeId": "cmisc00d002ou19ddc4lqbt34",
"moleculeId": "t9k6oojj8a8uy1jh6tjqt76a",
"parentId": "cmisc00d102ox19ddlyc80vma",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t9k6oojj8a8uy1jh6tjqt76a",
"inchikey": "RXMTUVIKZRXSSM-UHFFFAOYSA-N",
"smiles": "NCC(c1ccccc1)c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc00d102oy19ddge2yk3sn",
"routeId": "cmisc00d002ou19ddc4lqbt34",
"moleculeId": "lvsf3i031dnibda86rq6yrdb",
"parentId": "cmisc00d102ow19dd4bz0jqwz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lvsf3i031dnibda86rq6yrdb",
"inchikey": "QSIVWRRHVXSDNE-UHFFFAOYSA-N",
"smiles": "FC(F)(F)Oc1cccc(CBr)c1"
},
"children": []
}
]
}
]
}
}