Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCCCOC1CCN(c2ccc(-c3nnc(N)s3)cc2)CC1
InChiKey
AGNKKCSUPBFRON-UHFFFAOYSA-N
Route Content Hash
f4e9c1c1ea89d19142f96a60d8ef3bbbace907f2b1770f81470e986b27664d87
Route Signature
3c3c5d2ddd9cb132713967be897c17618948b3c116770c8ce7b0f73343826b22
Synthesis route with 5 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc008p027b19ddmwosn0ow",
"signature": "3c3c5d2ddd9cb132713967be897c17618948b3c116770c8ce7b0f73343826b22",
"contentHash": "f4e9c1c1ea89d19142f96a60d8ef3bbbace907f2b1770f81470e986b27664d87",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc008p027a19dd1tck3bp3",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00377",
"moleculeId": "sjc9jy4ybeanmqi47c64tobq",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sjc9jy4ybeanmqi47c64tobq",
"inchikey": "AGNKKCSUPBFRON-UHFFFAOYSA-N",
"smiles": "COCCCCCOC1CCN(c2ccc(-c3nnc(N)s3)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc008q027c19dd2vzsz2bf",
"routeId": "cmisc008p027b19ddmwosn0ow",
"moleculeId": "sjc9jy4ybeanmqi47c64tobq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030083238A1;0308;71098\",\"rsmi\":\"N#[C:17][c:16]1[cH:15][cH:14][c:13]([N:12]2[CH2:11][CH2:10][CH:9]([O:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][O:2][CH3:1])[CH2:26][CH2:25]2)[cH:24][cH:23]1.[NH2:18][NH:19][C:20]([NH2:21])=[S:22]>C1CCOC1.CCOC(C)=O.CO.Cc1ccccc1.O.O=C(O)C(F)(F)F.[Na+].O>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][CH:9]1[CH2:10][CH2:11][N:12]([c:13]2[cH:14][cH:15][c:16](-[c:17]3[n:18][n:19][c:20]([NH2:21])[s:22]3)[cH:23][cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "sjc9jy4ybeanmqi47c64tobq",
"inchikey": "AGNKKCSUPBFRON-UHFFFAOYSA-N",
"smiles": "COCCCCCOC1CCN(c2ccc(-c3nnc(N)s3)cc2)CC1"
},
"children": [
{
"id": "cmisc008q027d19ddflb7gddt",
"routeId": "cmisc008p027b19ddmwosn0ow",
"moleculeId": "bsqzo75dz2aydm9vyo1jvpfa",
"parentId": "cmisc008q027c19dd2vzsz2bf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030083238A1;0304;71097\",\"rsmi\":\"F[c:13]1[cH:14][cH:15][c:16]([C:17]#[N:18])[cH:19][cH:20]1.[CH3:1][O:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][CH:9]1[CH2:10][CH2:11][NH:12][CH2:21][CH2:22]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][CH:9]1[CH2:10][CH2:11][N:12]([c:13]2[cH:14][cH:15][c:16]([C:17]#[N:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1\"}",
"molecule": {
"id": "bsqzo75dz2aydm9vyo1jvpfa",
"inchikey": "OIMXGPFFNLECBS-UHFFFAOYSA-N",
"smiles": "COCCCCCOC1CCN(c2ccc(C#N)cc2)CC1"
},
"children": [
{
"id": "cmisc008q027f19ddkjc5zs0d",
"routeId": "cmisc008p027b19ddmwosn0ow",
"moleculeId": "tvorv6v6zk4e1wlxkjjlxnm5",
"parentId": "cmisc008q027d19ddflb7gddt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030083238A1;0300;71096\",\"rsmi\":\"CC(C)(C)OC(=O)[N:12]1[CH2:11][CH2:10][CH:9]([O:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][O:2][CH3:1])[CH2:14][CH2:13]1>CCOC(C)=O.CCOC(C)=O.Cl>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][CH:9]1[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]1\"}",
"molecule": {
"id": "tvorv6v6zk4e1wlxkjjlxnm5",
"inchikey": "JJBHCINKQKOGBT-UHFFFAOYSA-N",
"smiles": "COCCCCCOC1CCNCC1"
},
"children": [
{
"id": "cmisc008q027h19dd8cj7fedd",
"routeId": "cmisc008p027b19ddmwosn0ow",
"moleculeId": "ack457mvcczned2e583wk1nj",
"parentId": "cmisc008q027f19ddkjc5zs0d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030083238A1;0296;71095\",\"rsmi\":\"Br[CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][CH:9]1[CH2:10][CH2:11][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][CH2:21]1.[CH3:1][OH:2]>CO.CO.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][CH:9]1[CH2:10][CH2:11][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][CH2:21]1\"}",
"molecule": {
"id": "ack457mvcczned2e583wk1nj",
"inchikey": "HEWMOCKMUTXWDI-UHFFFAOYSA-N",
"smiles": "COCCCCCOC1CCN(C(=O)OC(C)(C)C)CC1"
},
"children": [
{
"id": "cmisc008q027i19ddfbxllfzy",
"routeId": "cmisc008p027b19ddmwosn0ow",
"moleculeId": "j5pie5m2dwkawxizarcn67ed",
"parentId": "cmisc008q027h19dd8cj7fedd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030083238A1;0292;71094\",\"rsmi\":\"Br[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][Br:18].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([OH:12])[CH2:19][CH2:20]1>CN(C)C=O.O.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][Br:18])[CH2:19][CH2:20]1\"}",
"molecule": {
"id": "j5pie5m2dwkawxizarcn67ed",
"inchikey": "QFEKOOAYOMNKTO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(OCCCCCBr)CC1"
},
"children": [
{
"id": "cmisc008r027k19ddw8iy57au",
"routeId": "cmisc008p027b19ddmwosn0ow",
"moleculeId": "w5vgt2riqpjeuvhokippmw4r",
"parentId": "cmisc008q027i19ddfbxllfzy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w5vgt2riqpjeuvhokippmw4r",
"inchikey": "IBODDUNKEPPBKW-UHFFFAOYSA-N",
"smiles": "BrCCCCCBr"
},
"children": []
},
{
"id": "cmisc008r027l19ddnes88pf0",
"routeId": "cmisc008p027b19ddmwosn0ow",
"moleculeId": "u0f7f0jsae0t5uv41xbnptv4",
"parentId": "cmisc008q027i19ddfbxllfzy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u0f7f0jsae0t5uv41xbnptv4",
"inchikey": "PWQLFIKTGRINFF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(O)CC1"
},
"children": []
}
]
},
{
"id": "cmisc008q027j19dd8dxtc9dy",
"routeId": "cmisc008p027b19ddmwosn0ow",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc008q027h19dd8cj7fedd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
}
]
}
]
},
{
"id": "cmisc008q027g19ddk6lgi8hc",
"routeId": "cmisc008p027b19ddmwosn0ow",
"moleculeId": "j4t9yn9m2ccamm8wrjl2p0bm",
"parentId": "cmisc008q027d19ddflb7gddt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j4t9yn9m2ccamm8wrjl2p0bm",
"inchikey": "AEKVBBNGWBBYLL-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(F)cc1"
},
"children": []
}
]
},
{
"id": "cmisc008q027e19ddb5ib6n97",
"routeId": "cmisc008p027b19ddmwosn0ow",
"moleculeId": "loz09z357szc5josn65ur132",
"parentId": "cmisc008q027c19dd2vzsz2bf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "loz09z357szc5josn65ur132",
"inchikey": "BRWIZMBXBAOCCF-UHFFFAOYSA-N",
"smiles": "N=C(S)NN"
},
"children": []
}
]
}
}