Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChiKey
ZUAIKXPYDVUTIG-UHFFFAOYSA-N
Route Content Hash
155177ab04a45a78237ccafa6526054f0633937ba4e5ee5778ea9922680edba0
Route Signature
099f2f54f632181e60686c648dc643ae89b5183f4f07e3304394efafee99bb01
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwwb00u9zfddzzmvruyw",
"signature": "099f2f54f632181e60686c648dc643ae89b5183f4f07e3304394efafee99bb01",
"contentHash": "155177ab04a45a78237ccafa6526054f0633937ba4e5ee5778ea9922680edba0",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzwwb00u8zfddb43ctrgk",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-01576",
"moleculeId": "vv3nc6etdg8ilm0tv0q54el3",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "vv3nc6etdg8ilm0tv0q54el3",
"inchikey": "ZUAIKXPYDVUTIG-UHFFFAOYSA-N",
"smiles": "CCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwwc00uazfdd99j9jwo6",
"routeId": "cmisbzwwb00u9zfddzzmvruyw",
"moleculeId": "vv3nc6etdg8ilm0tv0q54el3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080125468A1;0581;576754\",\"rsmi\":\"C[O:18][C:16]([CH2:15][CH2:14][NH:13][C:11]([c:10]1[cH:9][cH:8][c:7]([O:6][CH:5]([CH2:4][CH2:3][CH2:2][CH3:1])[c:21]2[cH:22][cH:23][c:24](-[c:25]3[n:26][cH:27][c:28]([C:29]([F:30])([F:31])[F:32])[cH:33][cH:34]3)[cH:35][cH:36]2)[cH:20][cH:19]1)=[O:12])=[O:17]>C1CCOC1.Cl.[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][CH:5]([O:6][c:7]1[cH:8][cH:9][c:10]([C:11](=[O:12])[NH:13][CH2:14][CH2:15][C:16](=[O:17])[OH:18])[cH:19][cH:20]1)[c:21]1[cH:22][cH:23][c:24](-[c:25]2[n:26][cH:27][c:28]([C:29]([F:30])([F:31])[F:32])[cH:33][cH:34]2)[cH:35][cH:36]1\"}",
"molecule": {
"id": "vv3nc6etdg8ilm0tv0q54el3",
"inchikey": "ZUAIKXPYDVUTIG-UHFFFAOYSA-N",
"smiles": "CCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1"
},
"children": [
{
"id": "cmisbzwwc00ubzfdd912b7xmv",
"routeId": "cmisbzwwb00u9zfddzzmvruyw",
"moleculeId": "fzsqgxjjpczcp2p72g4qkd65",
"parentId": "cmisbzwwc00uazfdd99j9jwo6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080125468A1;0580;576753\",\"rsmi\":\"O[c:7]1[cH:8][cH:9][c:10]([C:11](=[O:12])[NH:13][CH2:14][CH2:15][C:16](=[O:17])[O:18][CH3:19])[cH:20][cH:21]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH:5]([OH:6])[c:22]1[cH:23][cH:24][c:25](-[c:26]2[n:27][cH:28][c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]2)[cH:36][cH:37]1>CCCCP(CCCC)CCCC.Cc1ccccc1.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1>[CH3:1][CH2:2][CH2:3][CH2:4][CH:5]([O:6][c:7]1[cH:8][cH:9][c:10]([C:11](=[O:12])[NH:13][CH2:14][CH2:15][C:16](=[O:17])[O:18][CH3:19])[cH:20][cH:21]1)[c:22]1[cH:23][cH:24][c:25](-[c:26]2[n:27][cH:28][c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]2)[cH:36][cH:37]1\"}",
"molecule": {
"id": "fzsqgxjjpczcp2p72g4qkd65",
"inchikey": "ANKQLBSHXVUQRG-UHFFFAOYSA-N",
"smiles": "CCCCC(Oc1ccc(C(=O)NCCC(=O)OC)cc1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1"
},
"children": [
{
"id": "cmisbzwwc00uczfdd5z4abszo",
"routeId": "cmisbzwwb00u9zfddzzmvruyw",
"moleculeId": "xl3hddov6ln1z5tymdbgfbvk",
"parentId": "cmisbzwwc00ubzfdd912b7xmv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080125468A1;0579;576752\",\"rsmi\":\"Br[Mg][CH2:4][CH2:3][CH2:2][CH3:1].[CH:5](=[O:6])[c:7]1[cH:8][cH:9][c:10](-[c:11]2[n:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[cH:21][cH:22]1>C1CCOC1>[CH3:1][CH2:2][CH2:3][CH2:4][CH:5]([OH:6])[c:7]1[cH:8][cH:9][c:10](-[c:11]2[n:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "xl3hddov6ln1z5tymdbgfbvk",
"inchikey": "QOXJIXIGTLIJKT-UHFFFAOYSA-N",
"smiles": "CCCCC(O)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1"
},
"children": [
{
"id": "cmisbzwwd00uezfddxyeg2vj8",
"routeId": "cmisbzwwb00u9zfddzzmvruyw",
"moleculeId": "wnhjj3i92ytjrhi3aycms53s",
"parentId": "cmisbzwwc00uczfdd5z4abszo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wnhjj3i92ytjrhi3aycms53s",
"inchikey": "OKULOIZBIQQWSM-UHFFFAOYSA-M",
"smiles": "CCC[CH2][Mg][Br]"
},
"children": []
},
{
"id": "cmisbzwwd00ufzfdd9lurcgd3",
"routeId": "cmisbzwwb00u9zfddzzmvruyw",
"moleculeId": "olba6dis2luerp35tmz0z323",
"parentId": "cmisbzwwc00uczfdd5z4abszo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "olba6dis2luerp35tmz0z323",
"inchikey": "SBXWMOPSHGIWEN-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzwwd00udzfddpbtgki8f",
"routeId": "cmisbzwwb00u9zfddzzmvruyw",
"moleculeId": "kimu7b2bm5xgrnc51u37hh2d",
"parentId": "cmisbzwwc00ubzfdd912b7xmv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080125468A1;0179;576671\",\"rsmi\":\"c1ccc(C[O:14][c:13]2[cH:12][cH:11][c:10]([C:8]([NH:7][CH2:6][CH2:5][C:3]([O:2][CH3:1])=[O:4])=[O:9])[cH:16][cH:15]2)cc1>CO.O.O.[Pd+2]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][NH:7][C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]([OH:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "kimu7b2bm5xgrnc51u37hh2d",
"inchikey": "UHOIUZFPTOBBTI-UHFFFAOYSA-N",
"smiles": "COC(=O)CCNC(=O)c1ccc(O)cc1"
},
"children": [
{
"id": "cmisbzwwd00ugzfddkljhfal4",
"routeId": "cmisbzwwb00u9zfddzzmvruyw",
"moleculeId": "uzhkiewokr5uo0srflro1kno",
"parentId": "cmisbzwwd00udzfddpbtgki8f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080125468A1;0178;576670\",\"rsmi\":\"O[C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]([O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][NH2:7]>CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][NH:7][C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]([O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "uzhkiewokr5uo0srflro1kno",
"inchikey": "RDYUQGULKOZXAJ-UHFFFAOYSA-N",
"smiles": "COC(=O)CCNC(=O)c1ccc(OCc2ccccc2)cc1"
},
"children": [
{
"id": "cmisbzwwd00uhzfddbjy4ck38",
"routeId": "cmisbzwwb00u9zfddzzmvruyw",
"moleculeId": "dyh5a4oh3qwpr1wfi1kdcfuq",
"parentId": "cmisbzwwd00ugzfddkljhfal4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyh5a4oh3qwpr1wfi1kdcfuq",
"inchikey": "UZCXPYDBYUEZCV-UHFFFAOYSA-N",
"smiles": "COC(=O)CCN"
},
"children": []
},
{
"id": "cmisbzwwd00uizfddabkbz5sz",
"routeId": "cmisbzwwb00u9zfddzzmvruyw",
"moleculeId": "ku42k4qn1pvcdxwb0s2ut4rn",
"parentId": "cmisbzwwd00ugzfddkljhfal4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ku42k4qn1pvcdxwb0s2ut4rn",
"inchikey": "AQSCHALQLXXKKC-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(OCc2ccccc2)cc1"
},
"children": []
}
]
}
]
}
]
}
]
}
}