Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(COc1cccnc1)N1CCc2cc(NS(=O)(=O)C3CCN(C4COC4)CC3)ccc2C1
InChiKey
GPYPJEKBDVMLSW-UHFFFAOYSA-N
Route Content Hash
5c02dab670c6c5ab3daa77775043adf0fb8f624965eba9b2aca606ed67fd5a5c
Route Signature
6994a80992261d2ccba8df441b5d01a754261ddd88c8dd18059b63210f18da93
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": "cmisc00d602pl19dd3otr4hmc",
"signature": "6994a80992261d2ccba8df441b5d01a754261ddd88c8dd18059b63210f18da93",
"contentHash": "5c02dab670c6c5ab3daa77775043adf0fb8f624965eba9b2aca606ed67fd5a5c",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00d602pk19ddozrjlo5k",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01636",
"moleculeId": "w907mv7uxs1fn7mo5xnxo8v6",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "w907mv7uxs1fn7mo5xnxo8v6",
"inchikey": "GPYPJEKBDVMLSW-UHFFFAOYSA-N",
"smiles": "O=C(COc1cccnc1)N1CCc2cc(NS(=O)(=O)C3CCN(C4COC4)CC3)ccc2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00d602pm19dd0hylwxaz",
"routeId": "cmisc00d602pl19dd3otr4hmc",
"moleculeId": "w907mv7uxs1fn7mo5xnxo8v6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160229835A1;0116;1918339\",\"rsmi\":\"O=[C:25]1[CH2:26][O:27][CH2:28]1.[O:1]=[C:2]([CH2:3][O:4][c:5]1[cH:6][cH:7][cH:8][n:9][cH:10]1)[N:11]1[CH2:12][CH2:13][c:14]2[cH:15][c:16]([NH:17][S:18](=[O:19])(=[O:20])[CH:21]3[CH2:22][CH2:23][NH:24][CH2:29][CH2:30]3)[cH:31][cH:32][c:33]2[CH2:34]1>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.[Na+]>[O:1]=[C:2]([CH2:3][O:4][c:5]1[cH:6][cH:7][cH:8][n:9][cH:10]1)[N:11]1[CH2:12][CH2:13][c:14]2[cH:15][c:16]([NH:17][S:18](=[O:19])(=[O:20])[CH:21]3[CH2:22][CH2:23][N:24]([CH:25]4[CH2:26][O:27][CH2:28]4)[CH2:29][CH2:30]3)[cH:31][cH:32][c:33]2[CH2:34]1\"}",
"molecule": {
"id": "w907mv7uxs1fn7mo5xnxo8v6",
"inchikey": "GPYPJEKBDVMLSW-UHFFFAOYSA-N",
"smiles": "O=C(COc1cccnc1)N1CCc2cc(NS(=O)(=O)C3CCN(C4COC4)CC3)ccc2C1"
},
"children": [
{
"id": "cmisc00d702pn19ddjg5pv98s",
"routeId": "cmisc00d602pl19dd3otr4hmc",
"moleculeId": "gzac39fm15psadhsaibmzh5e",
"parentId": "cmisc00d602pm19dd0hylwxaz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160229835A1;0079;1918323\",\"rsmi\":\"CC(C)(C)OC(=O)[N:24]1[CH2:23][CH2:22][CH:21]([S:18]([NH:17][c:16]2[cH:15][c:14]3[c:29]([cH:28][cH:27]2)[CH2:30][N:11]([C:2](=[O:1])[CH2:3][O:4][c:5]2[cH:6][cH:7][cH:8][n:9][cH:10]2)[CH2:12][CH2:13]3)(=[O:19])=[O:20])[CH2:26][CH2:25]1>Cl.ClCCl>[O:1]=[C:2]([CH2:3][O:4][c:5]1[cH:6][cH:7][cH:8][n:9][cH:10]1)[N:11]1[CH2:12][CH2:13][c:14]2[cH:15][c:16]([NH:17][S:18](=[O:19])(=[O:20])[CH:21]3[CH2:22][CH2:23][NH:24][CH2:25][CH2:26]3)[cH:27][cH:28][c:29]2[CH2:30]1\"}",
"molecule": {
"id": "gzac39fm15psadhsaibmzh5e",
"inchikey": "KHGDZTKVYOZBDN-UHFFFAOYSA-N",
"smiles": "O=C(COc1cccnc1)N1CCc2cc(NS(=O)(=O)C3CCNCC3)ccc2C1"
},
"children": [
{
"id": "cmisc00d702pp19dd8tq70hb8",
"routeId": "cmisc00d602pl19dd3otr4hmc",
"moleculeId": "h7vjvxi9jrl0231dxonhydz0",
"parentId": "cmisc00d702pn19ddjg5pv98s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160229835A1;0077;1918322\",\"rsmi\":\"Cl[S:12]([CH:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:37][CH2:36]1)(=[O:13])=[O:14].[NH2:15][c:16]1[cH:17][cH:18][c:19]2[c:34]([cH:35]1)[CH2:33][CH2:32][N:21]([C:22](=[O:23])[CH2:24][O:25][c:26]1[cH:27][cH:28][cH:29][n:30][cH:31]1)[CH2:20]2>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([S:12](=[O:13])(=[O:14])[NH:15][c:16]2[cH:17][cH:18][c:19]3[c:34]([cH:35]2)[CH2:33][CH2:32][N:21]([C:22](=[O:23])[CH2:24][O:25][c:26]2[cH:27][cH:28][cH:29][n:30][cH:31]2)[CH2:20]3)[CH2:36][CH2:37]1\"}",
"molecule": {
"id": "h7vjvxi9jrl0231dxonhydz0",
"inchikey": "DZYVQACAFTYBPW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(S(=O)(=O)Nc2ccc3c(c2)CCN(C(=O)COc2cccnc2)C3)CC1"
},
"children": [
{
"id": "cmisc00d702pq19dd7f143san",
"routeId": "cmisc00d602pl19dd3otr4hmc",
"moleculeId": "zyev01skmscagv1gjn9x1s7g",
"parentId": "cmisc00d702pp19dd8tq70hb8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zyev01skmscagv1gjn9x1s7g",
"inchikey": "VJAHMDQRVLEOFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(S(=O)(=O)Cl)CC1"
},
"children": []
},
{
"id": "cmisc00d702pr19dd8b7jfvmd",
"routeId": "cmisc00d602pl19dd3otr4hmc",
"moleculeId": "iejyfjm0tqtdxo5amtsnkdz9",
"parentId": "cmisc00d702pp19dd8tq70hb8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160229835A1;0075;1918321\",\"rsmi\":\"O[C:8](=[O:9])[CH2:10][O:11][c:12]1[cH:13][cH:14][cH:15][n:16][cH:17]1.[NH2:1][c:2]1[cH:3][cH:4][c:5]2[c:20]([cH:21]1)[CH2:19][CH2:18][NH:7][CH2:6]2>CN(C)C=O.O=C(n1ccnc1)n1ccnc1>[NH2:1][c:2]1[cH:3][cH:4][c:5]2[c:20]([cH:21]1)[CH2:19][CH2:18][N:7]([C:8](=[O:9])[CH2:10][O:11][c:12]1[cH:13][cH:14][cH:15][n:16][cH:17]1)[CH2:6]2\"}",
"molecule": {
"id": "iejyfjm0tqtdxo5amtsnkdz9",
"inchikey": "BQNNQZJGOJXRPU-UHFFFAOYSA-N",
"smiles": "Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2"
},
"children": [
{
"id": "cmisc00d702ps19ddopp2mt6o",
"routeId": "cmisc00d602pl19dd3otr4hmc",
"moleculeId": "ggc7k80qrof4micmnqluwz2a",
"parentId": "cmisc00d702pr19dd8b7jfvmd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160229835A1;0073;1918320\",\"rsmi\":\"CC(C)(C)OC(=O)[N:7]1[CH2:6][c:5]2[cH:4][cH:3][c:2]([NH2:1])[cH:11][c:10]2[CH2:9][CH2:8]1>Cl.ClCCl>[NH2:1][c:2]1[cH:3][cH:4][c:5]2[c:10]([cH:11]1)[CH2:9][CH2:8][NH:7][CH2:6]2\"}",
"molecule": {
"id": "ggc7k80qrof4micmnqluwz2a",
"inchikey": "SAAFIVJVSQVSSW-UHFFFAOYSA-N",
"smiles": "Nc1ccc2c(c1)CCNC2"
},
"children": [
{
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"moleculeId": "xzyqd3oj51p3kyl14u7mdmh6",
"parentId": "cmisc00d702ps19ddopp2mt6o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xzyqd3oj51p3kyl14u7mdmh6",
"inchikey": "OLOIFCYZWOTWRO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1"
},
"children": []
}
]
},
{
"id": "cmisc00d802pt19ddgnvjbdzg",
"routeId": "cmisc00d602pl19dd3otr4hmc",
"moleculeId": "tw42dco1595em1s13q6qef9a",
"parentId": "cmisc00d702pr19dd8b7jfvmd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "O=C(O)COc1cccnc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00d702po19dd80xu55zh",
"routeId": "cmisc00d602pl19dd3otr4hmc",
"moleculeId": "mdehdz6eueu0se88nq46g6by",
"parentId": "cmisc00d602pm19dd0hylwxaz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "ROADCYAOHVSOLQ-UHFFFAOYSA-N",
"smiles": "O=C1COC1"
},
"children": []
}
]
}
}