Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OCC(O)Cc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1
InChiKey
ACOCMIULALYAJU-MDWZMJQESA-N
Route Content Hash
1efdb396c7e6162146633e076b5c8ad1d7d7c242d918c3311e30970fa648f6cf
Route Signature
2f00ae8d61ae7980fed03e71305247fda46eeb6fa3c32752e9dd074e3af97395
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": "cmisc07z801nn5idd0ban4jhq",
"signature": "2f00ae8d61ae7980fed03e71305247fda46eeb6fa3c32752e9dd074e3af97395",
"contentHash": "1efdb396c7e6162146633e076b5c8ad1d7d7c242d918c3311e30970fa648f6cf",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07z801nm5iddqfcr5dpr",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00984",
"moleculeId": "fwtc759qrkrv7fowpbf29jw4",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "fwtc759qrkrv7fowpbf29jw4",
"inchikey": "ACOCMIULALYAJU-MDWZMJQESA-N",
"smiles": "OCC(O)Cc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07z901no5iddc5vwh2rs",
"routeId": "cmisc07z801nn5idd0ban4jhq",
"moleculeId": "fwtc759qrkrv7fowpbf29jw4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040138160A1;0780;172304\",\"rsmi\":\"Cl[CH2:20][c:21]1[cH:22][o:23][c:24](/[CH:25]=[CH:26]/[c:27]2[cH:28][cH:29][c:30]([C:31]([F:32])([F:33])[F:34])[cH:35][cH:36]2)[n:37]1.[OH:1][CH2:2][CH:3]([OH:4])[CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([OH:19])[cH:38][cH:39]1>[HH].[Na+]>[OH:1][CH2:2][CH:3]([OH:4])[CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]2[cH:22][o:23][c:24](/[CH:25]=[CH:26]/[c:27]3[cH:28][cH:29][c:30]([C:31]([F:32])([F:33])[F:34])[cH:35][cH:36]3)[n:37]2)[cH:38][cH:39]1\"}",
"molecule": {
"id": "fwtc759qrkrv7fowpbf29jw4",
"inchikey": "ACOCMIULALYAJU-MDWZMJQESA-N",
"smiles": "OCC(O)Cc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1"
},
"children": [
{
"id": "cmisc07z901np5iddgk32gyqn",
"routeId": "cmisc07z801nn5idd0ban4jhq",
"moleculeId": "ls4rom07jodhs9wdy8lmeh2c",
"parentId": "cmisc07z901no5iddc5vwh2rs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040138160A1;0466;172255\",\"rsmi\":\"O=[C:13]([CH2:14][Cl:15])[CH2:16]Cl.[F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][cH:7][c:8](/[CH:9]=[CH:10]/[C:11]([NH2:12])=[O:17])[cH:18][cH:19]1>Cc1ccccc1.O>[F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][cH:7][c:8](/[CH:9]=[CH:10]/[c:11]2[n:12][c:13]([CH2:14][Cl:15])[cH:16][o:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "ls4rom07jodhs9wdy8lmeh2c",
"inchikey": "ZEQYDQVZMNVSES-ZZXKWVIFSA-N",
"smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CCl)co2)cc1"
},
"children": [
{
"id": "cmisc07za01nr5iddsaj576yd",
"routeId": "cmisc07z801nn5idd0ban4jhq",
"moleculeId": "cpghwveienvzlwlx18x84ifq",
"parentId": "cmisc07z901np5iddgk32gyqn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cpghwveienvzlwlx18x84ifq",
"inchikey": "BPRFEFAHXYCKRO-ZZXKWVIFSA-N",
"smiles": "NC(=O)/C=C/c1ccc(C(F)(F)F)cc1"
},
"children": []
},
{
"id": "cmisc07za01ns5idd8qk1seeg",
"routeId": "cmisc07z801nn5idd0ban4jhq",
"moleculeId": "mh0fqrplvk0ek37ovxtb9rvd",
"parentId": "cmisc07z901np5iddgk32gyqn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mh0fqrplvk0ek37ovxtb9rvd",
"inchikey": "SUNMBRGCANLOEG-UHFFFAOYSA-N",
"smiles": "O=C(CCl)CCl"
},
"children": []
}
]
},
{
"id": "cmisc07za01nq5iddhhin0bko",
"routeId": "cmisc07z801nn5idd0ban4jhq",
"moleculeId": "ccagiftlnm2mwv25oibgsu5m",
"parentId": "cmisc07z901no5iddc5vwh2rs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040138160A1;0602;172282\",\"rsmi\":\"c1ccc(C[O:19][c:18]2[cH:17][cH:16][c:15]([CH2:14][CH2:13][CH2:12][CH2:11][n:10]3[c:6]([CH2:5][CH:3]([CH2:2][OH:1])[OH:4])[n:7][cH:8][cH:9]3)[cH:21][cH:20]2)cc1>C.[Pd]>[OH:1][CH2:2][CH:3]([OH:4])[CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([OH:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "ccagiftlnm2mwv25oibgsu5m",
"inchikey": "ZZBZKYUPGULJRS-UHFFFAOYSA-N",
"smiles": "OCC(O)Cc1nccn1CCCCc1ccc(O)cc1"
},
"children": [
{
"id": "cmisc07za01nt5iddi1zmport",
"routeId": "cmisc07z801nn5idd0ban4jhq",
"moleculeId": "zdqpnxhnc7jkp8achpy05p3o",
"parentId": "cmisc07za01nq5iddhhin0bko",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040138160A1;0598;172281\",\"rsmi\":\"I[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1.[OH:1][CH2:2][CH:3]([OH:4])[CH2:5][c:6]1[n:7][cH:8][cH:9][nH:10]1>[HH].[Na+]>[OH:1][CH2:2][CH:3]([OH:4])[CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "zdqpnxhnc7jkp8achpy05p3o",
"inchikey": "CCOXMOVRTOYXFA-UHFFFAOYSA-N",
"smiles": "OCC(O)Cc1nccn1CCCCc1ccc(OCc2ccccc2)cc1"
},
"children": [
{
"id": "cmisc07za01nu5iddiqd71e9t",
"routeId": "cmisc07z801nn5idd0ban4jhq",
"moleculeId": "uh9o6jzqcqomdpsq19y009qn",
"parentId": "cmisc07za01nt5iddi1zmport",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040138160A1;0525;172267\",\"rsmi\":\"CS(=O)(=O)O[CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1.[IH:1]>CC(C)=O.[Na+]>[I:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "uh9o6jzqcqomdpsq19y009qn",
"inchikey": "QXHJDHDJEJLWJQ-UHFFFAOYSA-N",
"smiles": "ICCCCc1ccc(OCc2ccccc2)cc1"
},
"children": [
{
"id": "cmisc07za01nw5iddeoqtqiv0",
"routeId": "cmisc07z801nn5idd0ban4jhq",
"moleculeId": "fkx0z1kd2k35cxrv5t4lskwx",
"parentId": "cmisc07za01nu5iddiqd71e9t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fkx0z1kd2k35cxrv5t4lskwx",
"inchikey": "JRIYLMISMPAZJP-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCCCCc1ccc(OCc2ccccc2)cc1"
},
"children": []
},
{
"id": "cmisc07za01nx5iddfqhnpkq6",
"routeId": "cmisc07z801nn5idd0ban4jhq",
"moleculeId": "s107gvlc4pzztfirosic0o7c",
"parentId": "cmisc07za01nu5iddiqd71e9t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s107gvlc4pzztfirosic0o7c",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"children": []
}
]
},
{
"id": "cmisc07za01nv5iddybcfxvzy",
"routeId": "cmisc07z801nn5idd0ban4jhq",
"moleculeId": "h23h93gngbmdq70weac0c748",
"parentId": "cmisc07za01nt5iddi1zmport",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h23h93gngbmdq70weac0c748",
"inchikey": "LSIAFBPICWRWLE-UHFFFAOYSA-N",
"smiles": "OCC(O)Cc1ncc[nH]1"
},
"children": []
}
]
}
]
}
]
}
}