Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1
InChiKey
FCPFBRLAHIQHPT-UHFFFAOYSA-N
Route Content Hash
93767e5dc17de5c36e9e57380bc979f3764b249b15dc5f684fde86d9562a3a80
Route Signature
80108f83771c0670ed34f01f45642185f6bd058675f19c62495e31e30a7d72c6
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc001q01gu19dd4uxpelse",
"signature": "80108f83771c0670ed34f01f45642185f6bd058675f19c62495e31e30a7d72c6",
"contentHash": "93767e5dc17de5c36e9e57380bc979f3764b249b15dc5f684fde86d9562a3a80",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cxm00wra8ddh86ft479",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03921",
"moleculeId": "svfxicr5s0sludil7b9dl2kp",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "svfxicr5s0sludil7b9dl2kp",
"inchikey": "FCPFBRLAHIQHPT-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc001r01gv19ddhpm942qv",
"routeId": "cmisc001q01gu19dd4uxpelse",
"moleculeId": "svfxicr5s0sludil7b9dl2kp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110306588A1;0891;1146869\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[NH:4]1[CH2:5][CH2:6][N:7]([c:8]2[n:9][cH:10][cH:11][n:12][c:13]2[O:14][CH:15]2[CH2:16][CH2:17][N:18]([c:19]3[n:20][c:21]4[cH:22][cH:23][cH:24][cH:25][c:26]4[cH:27][cH:28]3)[CH2:29][CH2:30]2)[CH2:31][CH2:32]1>CCN(CC)CC.ClCCl>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][N:7]([c:8]2[n:9][cH:10][cH:11][n:12][c:13]2[O:14][CH:15]2[CH2:16][CH2:17][N:18]([c:19]3[n:20][c:21]4[cH:22][cH:23][cH:24][cH:25][c:26]4[cH:27][cH:28]3)[CH2:29][CH2:30]2)[CH2:31][CH2:32]1\"}",
"molecule": {
"id": "svfxicr5s0sludil7b9dl2kp",
"inchikey": "FCPFBRLAHIQHPT-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1"
},
"children": [
{
"id": "cmisc001r01gw19dd95o7jxtm",
"routeId": "cmisc001q01gu19dd4uxpelse",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc001r01gv19ddhpm942qv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc001r01gx19ddup3l59xs",
"routeId": "cmisc001q01gu19dd4uxpelse",
"moleculeId": "iv2h5mp1qz92i5q6dy3ux0jb",
"parentId": "cmisc001r01gv19ddhpm942qv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110306588A1;0890;1146868\",\"rsmi\":\"Cl[c:17]1[c:12]([O:11][CH:10]2[CH2:9][CH2:8][N:7]([c:6]3[n:5][c:4]4[cH:3][cH:2][cH:1][cH:29][c:28]4[cH:27][cH:26]3)[CH2:25][CH2:24]2)[n:13][cH:14][cH:15][n:16]1.[NH:18]1[CH2:19][CH2:20][NH:21][CH2:22][CH2:23]1>CC(C)O.O.O=C(O)O.[K+].[K+]>[cH:1]1[cH:2][cH:3][c:4]2[n:5][c:6]([N:7]3[CH2:8][CH2:9][CH:10]([O:11][c:12]4[n:13][cH:14][cH:15][n:16][c:17]4[N:18]4[CH2:19][CH2:20][NH:21][CH2:22][CH2:23]4)[CH2:24][CH2:25]3)[cH:26][cH:27][c:28]2[cH:29]1\"}",
"molecule": {
"id": "iv2h5mp1qz92i5q6dy3ux0jb",
"inchikey": "WPHCQQVLEDDMHZ-UHFFFAOYSA-N",
"smiles": "c1ccc2nc(N3CCC(Oc4nccnc4N4CCNCC4)CC3)ccc2c1"
},
"children": [
{
"id": "cmisc001r01gy19dds09ybxf3",
"routeId": "cmisc001q01gu19dd4uxpelse",
"moleculeId": "bdrn9sc0m79r24owe28sdsu4",
"parentId": "cmisc001r01gx19ddup3l59xs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bdrn9sc0m79r24owe28sdsu4",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"children": []
},
{
"id": "cmisc001s01gz19ddkupkor43",
"routeId": "cmisc001q01gu19dd4uxpelse",
"moleculeId": "c1mkoxnx98vfg5dns0krcvvx",
"parentId": "cmisc001r01gx19ddup3l59xs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110306588A1;0803;1146821\",\"rsmi\":\"Cl[c:7]1[c:2]([Cl:1])[n:3][cH:4][cH:5][n:6]1.[OH:8][CH:9]1[CH2:10][CH2:11][N:12]([c:13]2[n:14][c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]3[cH:21][cH:22]2)[CH2:23][CH2:24]1>CN(C)C=O.O.[HH].[Na+]>[Cl:1][c:2]1[n:3][cH:4][cH:5][n:6][c:7]1[O:8][CH:9]1[CH2:10][CH2:11][N:12]([c:13]2[n:14][c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]3[cH:21][cH:22]2)[CH2:23][CH2:24]1\"}",
"molecule": {
"id": "c1mkoxnx98vfg5dns0krcvvx",
"inchikey": "WELZIMFIPPRXCM-UHFFFAOYSA-N",
"smiles": "Clc1nccnc1OC1CCN(c2ccc3ccccc3n2)CC1"
},
"children": [
{
"id": "cmisc001s01h019ddm08pkt0r",
"routeId": "cmisc001q01gu19dd4uxpelse",
"moleculeId": "mzjnlxfvkh674srx1zi5x52b",
"parentId": "cmisc001s01gz19ddkupkor43",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mzjnlxfvkh674srx1zi5x52b",
"inchikey": "MLCNOCRGSBCAGH-UHFFFAOYSA-N",
"smiles": "Clc1nccnc1Cl"
},
"children": []
},
{
"id": "cmisc001s01h119dd5t92x006",
"routeId": "cmisc001q01gu19dd4uxpelse",
"moleculeId": "onz9475a6zw5vy19ctskga04",
"parentId": "cmisc001s01gz19ddkupkor43",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110306588A1;0801;1146820\",\"rsmi\":\"Cl[c:6]1[n:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2[cH:14][cH:15]1.[OH:1][CH:2]1[CH2:3][CH2:4][NH:5][CH2:16][CH2:17]1>CCN(CC)CC.CN(C)C=O.O>[OH:1][CH:2]1[CH2:3][CH2:4][N:5]([c:6]2[n:7][c:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[cH:14][cH:15]2)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "onz9475a6zw5vy19ctskga04",
"inchikey": "ZFZDBEHRXKCLNH-UHFFFAOYSA-N",
"smiles": "OC1CCN(c2ccc3ccccc3n2)CC1"
},
"children": [
{
"id": "cmisc001s01h219dd7mxrz0wi",
"routeId": "cmisc001q01gu19dd4uxpelse",
"moleculeId": "k4pbs6u84mh415y3g6y1zo1b",
"parentId": "cmisc001s01h119dd5t92x006",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k4pbs6u84mh415y3g6y1zo1b",
"inchikey": "OFUFXTHGZWIDDB-UHFFFAOYSA-N",
"smiles": "Clc1ccc2ccccc2n1"
},
"children": []
},
{
"id": "cmisc001s01h319ddoy0hawvf",
"routeId": "cmisc001q01gu19dd4uxpelse",
"moleculeId": "rc120vbteow200ovlb81lixc",
"parentId": "cmisc001s01h119dd5t92x006",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rc120vbteow200ovlb81lixc",
"inchikey": "HDOWRFHMPULYOA-UHFFFAOYSA-N",
"smiles": "OC1CCNCC1"
},
"children": []
}
]
}
]
}
]
}
]
}
}