Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)NC1CCN(Cc2ccc(CCn3ccc(OCc4ccccc4F)cc3=O)cc2)CC1
InChiKey
AFWNMTQTWDSAPP-UHFFFAOYSA-N
Route Content Hash
414bb5f337ff1b17807ba8d29d10165ebd6f4c722372d67855fc13cc069c1120
Route Signature
057a9d010ce0b137d947cd5a2c07eb79e41fcd49fcb13a50fcc06dd13384fe39
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b1z04gm7qddm3sz8g2f",
"signature": "057a9d010ce0b137d947cd5a2c07eb79e41fcd49fcb13a50fcc06dd13384fe39",
"contentHash": "414bb5f337ff1b17807ba8d29d10165ebd6f4c722372d67855fc13cc069c1120",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b1z04gl7qdd1gf31ukb",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00317",
"moleculeId": "ffyq1y41bt5r29nflsb7vopl",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ffyq1y41bt5r29nflsb7vopl",
"inchikey": "AFWNMTQTWDSAPP-UHFFFAOYSA-N",
"smiles": "CC(=O)NC1CCN(Cc2ccc(CCn3ccc(OCc4ccccc4F)cc3=O)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b2004gn7qddt0tjjlun",
"routeId": "cmisc0b1z04gm7qddm3sz8g2f",
"moleculeId": "ffyq1y41bt5r29nflsb7vopl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080255083A1;0820;617709\",\"rsmi\":\"Br[CH2:9][c:10]1[cH:11][cH:12][c:13]([CH2:14][CH2:15][n:16]2[cH:17][cH:18][c:19]([O:20][CH2:21][c:22]3[c:23]([F:24])[cH:25][cH:26][cH:27][cH:28]3)[cH:29][c:30]2=[O:31])[cH:32][cH:33]1.[CH3:1][C:2](=[O:3])[NH:4][CH:5]1[CH2:6][CH2:7][NH:8][CH2:34][CH2:35]1>CCN(C(C)C)C(C)C>[CH3:1][C:2](=[O:3])[NH:4][CH:5]1[CH2:6][CH2:7][N:8]([CH2:9][c:10]2[cH:11][cH:12][c:13]([CH2:14][CH2:15][n:16]3[cH:17][cH:18][c:19]([O:20][CH2:21][c:22]4[c:23]([F:24])[cH:25][cH:26][cH:27][cH:28]4)[cH:29][c:30]3=[O:31])[cH:32][cH:33]2)[CH2:34][CH2:35]1\"}",
"molecule": {
"id": "ffyq1y41bt5r29nflsb7vopl",
"inchikey": "AFWNMTQTWDSAPP-UHFFFAOYSA-N",
"smiles": "CC(=O)NC1CCN(Cc2ccc(CCn3ccc(OCc4ccccc4F)cc3=O)cc2)CC1"
},
"children": [
{
"id": "cmisc0b2004go7qddqnrwxm5h",
"routeId": "cmisc0b1z04gm7qddm3sz8g2f",
"moleculeId": "oqlg504kq20x25xbifk6nk2v",
"parentId": "cmisc0b2004gn7qddt0tjjlun",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oqlg504kq20x25xbifk6nk2v",
"inchikey": "YLWUSMHZABTZGP-UHFFFAOYSA-N",
"smiles": "CC(O)=NC1CCNCC1"
},
"children": []
},
{
"id": "cmisc0b2004gp7qdd23axo1yx",
"routeId": "cmisc0b1z04gm7qddm3sz8g2f",
"moleculeId": "r1d6q34kw5bd6t6k6ici4p07",
"parentId": "cmisc0b2004gn7qddt0tjjlun",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080255083A1;0811;617707\",\"rsmi\":\"BrP(Br)[Br:24].O[CH2:23][c:22]1[cH:21][cH:20][c:19]([CH2:18][CH2:17][n:16]2[c:2](=[O:1])[cH:3][c:4]([O:5][CH2:6][c:7]3[c:8]([F:9])[cH:10][cH:11][cH:12][cH:13]3)[cH:14][cH:15]2)[cH:26][cH:25]1>ClCCl.O=C(O)O.[Na+]>[O:1]=[c:2]1[cH:3][c:4]([O:5][CH2:6][c:7]2[c:8]([F:9])[cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15][n:16]1[CH2:17][CH2:18][c:19]1[cH:20][cH:21][c:22]([CH2:23][Br:24])[cH:25][cH:26]1\"}",
"molecule": {
"id": "r1d6q34kw5bd6t6k6ici4p07",
"inchikey": "DLQBOBNBBUIFRX-UHFFFAOYSA-N",
"smiles": "O=c1cc(OCc2ccccc2F)ccn1CCc1ccc(CBr)cc1"
},
"children": [
{
"id": "cmisc0b2004gq7qddwk1mugga",
"routeId": "cmisc0b1z04gm7qddm3sz8g2f",
"moleculeId": "yp1gsf7hv8ml78bgl0wbgxes",
"parentId": "cmisc0b2004gp7qdd23axo1yx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yp1gsf7hv8ml78bgl0wbgxes",
"inchikey": "IPNPIHIZVLFAFP-UHFFFAOYSA-N",
"smiles": "BrP(Br)Br"
},
"children": []
},
{
"id": "cmisc0b2004gr7qddfd968usc",
"routeId": "cmisc0b1z04gm7qddm3sz8g2f",
"moleculeId": "nq13m4929e37djaef7uhvje4",
"parentId": "cmisc0b2004gp7qdd23axo1yx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080255083A1;0807;617706\",\"rsmi\":\"Br[CH2:6][c:7]1[c:8]([F:9])[cH:10][cH:11][cH:12][cH:13]1.[O:1]=[c:2]1[cH:3][c:4]([OH:5])[cH:14][cH:15][n:16]1[CH2:17][CH2:18][c:19]1[cH:20][cH:21][c:22]([CH2:23][OH:24])[cH:25][cH:26]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[c:2]1[cH:3][c:4]([O:5][CH2:6][c:7]2[c:8]([F:9])[cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15][n:16]1[CH2:17][CH2:18][c:19]1[cH:20][cH:21][c:22]([CH2:23][OH:24])[cH:25][cH:26]1\"}",
"molecule": {
"id": "nq13m4929e37djaef7uhvje4",
"inchikey": "DRLPSZQZWRFLJG-UHFFFAOYSA-N",
"smiles": "O=c1cc(OCc2ccccc2F)ccn1CCc1ccc(CO)cc1"
},
"children": [
{
"id": "cmisc0b2104gs7qddwugm45wv",
"routeId": "cmisc0b1z04gm7qddm3sz8g2f",
"moleculeId": "i532ihs6frikcziz5r2x6t9b",
"parentId": "cmisc0b2004gr7qddfd968usc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i532ihs6frikcziz5r2x6t9b",
"inchikey": "FFWQLZFIMNTUCZ-UHFFFAOYSA-N",
"smiles": "Fc1ccccc1CBr"
},
"children": []
},
{
"id": "cmisc0b2104gt7qddvsmu90l8",
"routeId": "cmisc0b1z04gm7qddm3sz8g2f",
"moleculeId": "aasuhfn29cy8ufaeicfgbml2",
"parentId": "cmisc0b2004gr7qddfd968usc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080255083A1;0339;617616\",\"rsmi\":\"c1ccc(C[O:5][c:4]2[cH:3][c:2](=[O:1])[n:8]([CH2:9][CH2:10][c:11]3[cH:12][cH:13][c:14]([CH2:15][OH:16])[cH:17][cH:18]3)[cH:7][cH:6]2)cc1>CO.[Rh]>[O:1]=[c:2]1[cH:3][c:4]([OH:5])[cH:6][cH:7][n:8]1[CH2:9][CH2:10][c:11]1[cH:12][cH:13][c:14]([CH2:15][OH:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "aasuhfn29cy8ufaeicfgbml2",
"inchikey": "BHQWYUJRSPZJQB-UHFFFAOYSA-N",
"smiles": "O=c1cc(O)ccn1CCc1ccc(CO)cc1"
},
"children": [
{
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"moleculeId": "gxhatv8zzqc2pmqniaci79e0",
"parentId": "cmisc0b2104gt7qddvsmu90l8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080255083A1;0335;617615\",\"rsmi\":\"I[CH2:16][CH2:17][c:18]1[cH:19][cH:20][c:21]([CH2:22][OH:23])[cH:24][cH:25]1.[O:1]=[c:2]1[cH:3][c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][nH:15]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[O:1]=[c:2]1[cH:3][c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][n:15]1[CH2:16][CH2:17][c:18]1[cH:19][cH:20][c:21]([CH2:22][OH:23])[cH:24][cH:25]1\"}",
"molecule": {
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"inchikey": "XQQHHFQRHZLYEO-UHFFFAOYSA-N",
"smiles": "O=c1cc(OCc2ccccc2)ccn1CCc1ccc(CO)cc1"
},
"children": [
{
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"moleculeId": "u9j1ixtv0awym5jkryzfo1qc",
"parentId": "cmisc0b2104gu7qdd56u9zwrl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u9j1ixtv0awym5jkryzfo1qc",
"inchikey": "DOVNUEPFPBWTSV-UHFFFAOYSA-N",
"smiles": "Oc1cc(OCc2ccccc2)ccn1"
},
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},
{
"id": "cmisc0b2104gw7qddby8ic41z",
"routeId": "cmisc0b1z04gm7qddm3sz8g2f",
"moleculeId": "on310pnhewtbjopaj7j0gqel",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080255083A1;0331;617614\",\"rsmi\":\"Cl[CH2:8][CH2:7][c:6]1[cH:5][cH:4][c:3]([CH2:2][OH:1])[cH:11][cH:10]1.[IH:9]>CC(C)=O.[Na+]>[OH:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][I:9])[cH:10][cH:11]1\"}",
"molecule": {
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"inchikey": "GUTFFCAOICXFLO-UHFFFAOYSA-N",
"smiles": "OCc1ccc(CCI)cc1"
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"children": [
{
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20080255083A1;0327;617613\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][Cl:9])[cH:10][cH:11]1>C1CCOC1.O=C(n1ccnc1)n1ccnc1.B.[Na+]>[OH:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][Cl:9])[cH:10][cH:11]1\"}",
"molecule": {
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"children": [
{
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"molecule": {
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}
]
}
]
}
]
}
]
}
]
}
]
}
]
}
}