Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccccc1Nc1ccc2c(-c3ccccc3)nn(C(=O)OC(C)(C)C)c2c1
InChiKey
LOSSUVVYVGLPPB-UHFFFAOYSA-N
Route Content Hash
e4ab4a078022c6325f0608404ea09876934874d04f07963ff2ff550e938877ee
Route Signature
e6c6252e4e0df46b690600d541242afe317b841d97249c6e8c147e69f648545a
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": "cmisc00fs02zv19dddrliy2ad",
"signature": "e6c6252e4e0df46b690600d541242afe317b841d97249c6e8c147e69f648545a",
"contentHash": "e4ab4a078022c6325f0608404ea09876934874d04f07963ff2ff550e938877ee",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d6001xba8ddg1prjhfz",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00404",
"moleculeId": "dllrmtkndgjidhopeyl1rytp",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dllrmtkndgjidhopeyl1rytp",
"inchikey": "LOSSUVVYVGLPPB-UHFFFAOYSA-N",
"smiles": "COc1ccccc1Nc1ccc2c(-c3ccccc3)nn(C(=O)OC(C)(C)C)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc00fs02zw19ddqlf49108",
"routeId": "cmisc00fs02zv19dddrliy2ad",
"moleculeId": "dllrmtkndgjidhopeyl1rytp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050113370A1;0192;253432\",\"rsmi\":\"Br[c:4]1[c:3]([O:2][CH3:1])[cH:31][cH:30][cH:29][cH:28]1.[NH2:5][c:6]1[cH:7][cH:8][c:9]2[c:10]([cH:11]1)[n:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[n:20][c:21]2-[c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1>>[CH3:1][O:2][c:3]1[c:4]([NH:5][c:6]2[cH:7][cH:8][c:9]3[c:10]([cH:11]2)[n:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[n:20][c:21]3-[c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[cH:28][cH:29][cH:30][cH:31]1\"}",
"molecule": {
"id": "dllrmtkndgjidhopeyl1rytp",
"inchikey": "LOSSUVVYVGLPPB-UHFFFAOYSA-N",
"smiles": "COc1ccccc1Nc1ccc2c(-c3ccccc3)nn(C(=O)OC(C)(C)C)c2c1"
},
"children": [
{
"id": "cmisc00fs02zx19ddymlj2cvf",
"routeId": "cmisc00fs02zv19dddrliy2ad",
"moleculeId": "unhfqq14xoq337jnvkxopw01",
"parentId": "cmisc00fs02zw19ddqlf49108",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050113370A1;0168;253422\",\"rsmi\":\"O=[N+:21]([O-])[c:20]1[cH:19][cH:18][c:17]2[c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[n:9][n:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[c:23]2[cH:22]1>C1CCOC1.CCO.CCOC(C)=O.O=[Pt]=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[n:8]1[n:9][c:10](-[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[c:17]2[cH:18][cH:19][c:20]([NH2:21])[cH:22][c:23]12\"}",
"molecule": {
"id": "unhfqq14xoq337jnvkxopw01",
"inchikey": "RBYDEPOIPYYEDS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)n1nc(-c2ccccc2)c2ccc(N)cc21"
},
"children": [
{
"id": "cmisc00ft02zz19ddbiz3bnxd",
"routeId": "cmisc00fs02zv19dddrliy2ad",
"moleculeId": "v80nq36hjclzz0jgl4ow68bn",
"parentId": "cmisc00fs02zx19ddymlj2cvf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050113370A1;0167;253421\",\"rsmi\":\"I[c:10]1[n:9][n:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[c:25]2[c:17]1[cH:18][cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24]2.OB(O)[c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1>CCO.Cc1ccccc1.ClCCl.Cl[Pd]Cl.O.O=C(O)O.[Fe+2].[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[n:8]1[n:9][c:10](-[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[c:17]2[cH:18][cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24][c:25]12\"}",
"molecule": {
"id": "v80nq36hjclzz0jgl4ow68bn",
"inchikey": "FFXWUKMQSVZFCV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)n1nc(-c2ccccc2)c2ccc([N+](=O)[O-])cc21"
},
"children": [
{
"id": "cmisc00ft030019ddfd03js95",
"routeId": "cmisc00fs02zv19dddrliy2ad",
"moleculeId": "q20pmabczhtotn4jv9vsfsuy",
"parentId": "cmisc00ft02zz19ddbiz3bnxd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050113370A1;0166;253420\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[nH:8]1[n:9][c:10]([I:11])[c:12]2[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][c:20]12>CC#N.CCN(CC)CC.CN(C)c1ccncc1.CO.ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[n:8]1[n:9][c:10]([I:11])[c:12]2[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][c:20]12\"}",
"molecule": {
"id": "q20pmabczhtotn4jv9vsfsuy",
"inchikey": "LDINLYRPDJPXTG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)n1nc(I)c2ccc([N+](=O)[O-])cc21"
},
"children": [
{
"id": "cmisc00ft030219ddarl52p1l",
"routeId": "cmisc00fs02zv19dddrliy2ad",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc00ft030019ddfd03js95",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc00ft030319ddmf79qmoy",
"routeId": "cmisc00fs02zv19dddrliy2ad",
"moleculeId": "z2ld34fmpl6p1wlpsl7i60lh",
"parentId": "cmisc00ft030019ddfd03js95",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050113370A1;0165;253419\",\"rsmi\":\"I[I:13].[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[nH:10][n:11][cH:12]2>CN(C)C=O.O=S(O)O.[K+].[Na+].O>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[nH:10][n:11][c:12]2[I:13]\"}",
"molecule": {
"id": "z2ld34fmpl6p1wlpsl7i60lh",
"inchikey": "GZCGNGLOCQEDMT-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2c(I)[nH]nc2c1"
},
"children": [
{
"id": "cmisc00ft030419dds4pf3wsq",
"routeId": "cmisc00fs02zv19dddrliy2ad",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisc00ft030319ddmf79qmoy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jgr163woggqzrdt1u6h8sx60",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"children": []
},
{
"id": "cmisc00ft030519ddcjt5q4sy",
"routeId": "cmisc00fs02zv19dddrliy2ad",
"moleculeId": "wn95t3exhtnbkrxixp550cf4",
"parentId": "cmisc00ft030319ddmf79qmoy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wn95t3exhtnbkrxixp550cf4",
"inchikey": "ORZRMRUXSPNQQL-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2cn[nH]c2c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00ft030119ddfobsty57",
"routeId": "cmisc00fs02zv19dddrliy2ad",
"moleculeId": "wyu0ac67w7zr1yrh8gd7rvdj",
"parentId": "cmisc00ft02zz19ddbiz3bnxd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wyu0ac67w7zr1yrh8gd7rvdj",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00fs02zy19ddwht9ipi9",
"routeId": "cmisc00fs02zv19dddrliy2ad",
"moleculeId": "jmo2q6t0mjy7ukvtnru4px9y",
"parentId": "cmisc00fs02zw19ddqlf49108",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jmo2q6t0mjy7ukvtnru4px9y",
"inchikey": "HTDQSWDEWGSAMN-UHFFFAOYSA-N",
"smiles": "COc1ccccc1Br"
},
"children": []
}
]
}
}