Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCC(C(c2ccc(F)cc2)N2CCN(C(=O)NC(c3ccccc3)c3ccccc3)CC2)CC1
InChiKey
RQQGDSYPMQKCNG-UHFFFAOYSA-N
Route Content Hash
c0fd4778d9801a01bde926f80d7e82e7545c92c758c46561e5edd826345c9436
Route Signature
b0830264bc49ff121759062086a8a48127f26dedbfbb9b24d5c5512a137857a1
Synthesis route with 5 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc009q02bj19ddqp42ygwe",
"signature": "b0830264bc49ff121759062086a8a48127f26dedbfbb9b24d5c5512a137857a1",
"contentHash": "c0fd4778d9801a01bde926f80d7e82e7545c92c758c46561e5edd826345c9436",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc009q02bi19ddlinvbiyr",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00872",
"moleculeId": "wfy3bqtj559zp8xrqkrbx3k4",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wfy3bqtj559zp8xrqkrbx3k4",
"inchikey": "RQQGDSYPMQKCNG-UHFFFAOYSA-N",
"smiles": "CN1CCC(C(c2ccc(F)cc2)N2CCN(C(=O)NC(c3ccccc3)c3ccccc3)CC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc009r02bk19dd84b2isjq",
"routeId": "cmisc009q02bj19ddqp42ygwe",
"moleculeId": "wfy3bqtj559zp8xrqkrbx3k4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221117A1;0132;609427\",\"rsmi\":\"[C:18](=[O:19])=[N:20][CH:21]([c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1.[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([CH:6]([c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[N:14]2[CH2:15][CH2:16][NH:17][CH2:34][CH2:35]2)[CH2:36][CH2:37]1>ClCCl>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([CH:6]([c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[N:14]2[CH2:15][CH2:16][N:17]([C:18](=[O:19])[NH:20][CH:21]([c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[c:28]3[cH:29][cH:30][cH:31][cH:32][cH:33]3)[CH2:34][CH2:35]2)[CH2:36][CH2:37]1\"}",
"molecule": {
"id": "wfy3bqtj559zp8xrqkrbx3k4",
"inchikey": "RQQGDSYPMQKCNG-UHFFFAOYSA-N",
"smiles": "CN1CCC(C(c2ccc(F)cc2)N2CCN(C(=O)NC(c3ccccc3)c3ccccc3)CC2)CC1"
},
"children": [
{
"id": "cmisc009r02bl19ddbxcigu2g",
"routeId": "cmisc009q02bj19ddqp42ygwe",
"moleculeId": "nt2lfqm9z5wbpwsoyxf03sqa",
"parentId": "cmisc009r02bk19dd84b2isjq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221117A1;0130;609426\",\"rsmi\":\"Cl[CH:6]([CH:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:21][CH2:20]1)[c:7]1[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]1.[NH:14]1[CH2:15][CH2:16][NH:17][CH2:18][CH2:19]1>CCC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([CH:6]([c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[N:14]2[CH2:15][CH2:16][NH:17][CH2:18][CH2:19]2)[CH2:20][CH2:21]1\"}",
"molecule": {
"id": "nt2lfqm9z5wbpwsoyxf03sqa",
"inchikey": "DDXVTPXBISVDKA-UHFFFAOYSA-N",
"smiles": "CN1CCC(C(c2ccc(F)cc2)N2CCNCC2)CC1"
},
"children": [
{
"id": "cmisc009r02bn19ddve13lcpv",
"routeId": "cmisc009q02bj19ddqp42ygwe",
"moleculeId": "bdrn9sc0m79r24owe28sdsu4",
"parentId": "cmisc009r02bl19ddbxcigu2g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bdrn9sc0m79r24owe28sdsu4",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"children": []
},
{
"id": "cmisc009r02bo19ddo9mlfxwv",
"routeId": "cmisc009q02bj19ddqp42ygwe",
"moleculeId": "egp0118nchkgwi590xug8uze",
"parentId": "cmisc009r02bl19ddbxcigu2g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221117A1;0128;609425\",\"rsmi\":\"O=S(Cl)[Cl:7].O[CH:6]([CH:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:16][CH2:15]1)[c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1>Cc1ccccc1.[Na+].O>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([CH:6]([Cl:7])[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[CH2:15][CH2:16]1\"}",
"molecule": {
"id": "egp0118nchkgwi590xug8uze",
"inchikey": "VWLDWSVZNJGRQU-UHFFFAOYSA-N",
"smiles": "CN1CCC(C(Cl)c2ccc(F)cc2)CC1"
},
"children": [
{
"id": "cmisc009r02bp19dd2p9kp785",
"routeId": "cmisc009q02bj19ddqp42ygwe",
"moleculeId": "y9bubh9c25w7qbx1kgdnsh1w",
"parentId": "cmisc009r02bo19ddo9mlfxwv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221117A1;0126;609424\",\"rsmi\":\"[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[CH2:15][CH2:16]1>CO.B.[Na+]>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([CH:6]([OH:7])[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[CH2:15][CH2:16]1\"}",
"molecule": {
"id": "y9bubh9c25w7qbx1kgdnsh1w",
"inchikey": "KYTVYIIZJZFCLH-UHFFFAOYSA-N",
"smiles": "CN1CCC(C(O)c2ccc(F)cc2)CC1"
},
"children": [
{
"id": "cmisc009s02br19ddnhatmkx2",
"routeId": "cmisc009q02bj19ddqp42ygwe",
"moleculeId": "igkayijkx2dwzo6pim4iwh9h",
"parentId": "cmisc009r02bp19dd2p9kp785",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221117A1;0124;609423\",\"rsmi\":\"O=[CH:1]O.[NH:2]1[CH2:3][CH2:4][CH:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[CH2:15][CH2:16]1>C=O.O.[K+].O>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[CH2:15][CH2:16]1\"}",
"molecule": {
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"inchikey": "ISGZTZNRWOQFNW-UHFFFAOYSA-N",
"smiles": "CN1CCC(C(=O)c2ccc(F)cc2)CC1"
},
"children": [
{
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"routeId": "cmisc009q02bj19ddqp42ygwe",
"moleculeId": "uzk5n4qilcpigcnl6hyk9so3",
"parentId": "cmisc009s02br19ddnhatmkx2",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "ABERUOJGWHYBJL-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(F)cc1)C1CCNCC1"
},
"children": []
},
{
"id": "cmisc009s02bt19ddqjdpo0b9",
"routeId": "cmisc009q02bj19ddqp42ygwe",
"moleculeId": "dyeojncnbz3zhmr7p10rfdd4",
"parentId": "cmisc009s02br19ddnhatmkx2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyeojncnbz3zhmr7p10rfdd4",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"children": []
}
]
}
]
},
{
"id": "cmisc009s02bq19ddplua8wca",
"routeId": "cmisc009q02bj19ddqp42ygwe",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc009r02bo19ddo9mlfxwv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc009r02bm19ddmio1cijk",
"routeId": "cmisc009q02bj19ddqp42ygwe",
"moleculeId": "iagcmyc43htex52vez9tlens",
"parentId": "cmisc009r02bk19dd84b2isjq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iagcmyc43htex52vez9tlens",
"inchikey": "BWLKKFSDKDJGDZ-UHFFFAOYSA-N",
"smiles": "O=C=NC(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
}