Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CC[C@@H](Cc1c(C)cc(OCc2ccccc2)cc1C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChiKey
ZHAGBPYXUIYRRA-RRPNLBNLSA-N
Route Content Hash
0dde28d7e64fb5ecc8c1a84c9f0c7091b4739dcdf4aae7a8d13b29eeff0f7290
Route Signature
b92f9933053991b7e08afe505a8cae546413221e7982d245d77e86034377d11d
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": "cmisbzwvt00s2zfddm0w12mw1",
"signature": "b92f9933053991b7e08afe505a8cae546413221e7982d245d77e86034377d11d",
"contentHash": "0dde28d7e64fb5ecc8c1a84c9f0c7091b4739dcdf4aae7a8d13b29eeff0f7290",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0fv800zcboddebapc16l",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-04086",
"moleculeId": "t2v4p7vi278dcmbdlwk7cfyk",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "t2v4p7vi278dcmbdlwk7cfyk",
"inchikey": "ZHAGBPYXUIYRRA-RRPNLBNLSA-N",
"smiles": "C=CC[C@@H](Cc1c(C)cc(OCc2ccccc2)cc1C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwvu00s3zfddi4dhzjir",
"routeId": "cmisbzwvt00s2zfddm0w12mw1",
"moleculeId": "t2v4p7vi278dcmbdlwk7cfyk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090111800A1;0236;697642\",\"rsmi\":\"Br[CH2:5][c:6]1[c:7]([CH3:8])[cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][c:20]1[CH3:21].[CH2:1]=[CH:2][CH2:3][CH2:4][C:22](=[O:23])[N:24]1[C:25](=[O:26])[O:27][CH2:28][C@H:29]1[CH2:30][c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[CH2:1]=[CH:2][CH2:3][C@@H:4]([CH2:5][c:6]1[c:7]([CH3:8])[cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][c:20]1[CH3:21])[C:22](=[O:23])[N:24]1[C:25](=[O:26])[O:27][CH2:28][C@H:29]1[CH2:30][c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1\"}",
"molecule": {
"id": "t2v4p7vi278dcmbdlwk7cfyk",
"inchikey": "ZHAGBPYXUIYRRA-RRPNLBNLSA-N",
"smiles": "C=CC[C@@H](Cc1c(C)cc(OCc2ccccc2)cc1C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1"
},
"children": [
{
"id": "cmisbzwvu00s4zfdd3k1m4rst",
"routeId": "cmisbzwvt00s2zfddm0w12mw1",
"moleculeId": "sc2s0waj6fno0xke9u2lbt82",
"parentId": "cmisbzwvu00s3zfddi4dhzjir",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090111800A1;0201;697625\",\"rsmi\":\"Cl[C:5]([CH2:4][CH2:3][CH:2]=[CH2:1])=[O:6].[NH:7]1[C:8](=[O:9])[O:10][CH2:11][C@H:12]1[CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>C1CCOC1.CCOCC.Cl.O=C1NCCO1.[Li]CCCC>[CH2:1]=[CH:2][CH2:3][CH2:4][C:5](=[O:6])[N:7]1[C:8](=[O:9])[O:10][CH2:11][C@H:12]1[CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "sc2s0waj6fno0xke9u2lbt82",
"inchikey": "VKEZZGBUHSYSJM-CYBMUJFWSA-N",
"smiles": "C=CCCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1"
},
"children": [
{
"id": "cmisbzwvv00s6zfddi8wg8kbp",
"routeId": "cmisbzwvt00s2zfddm0w12mw1",
"moleculeId": "wd36pv1qaas1mg4ra2dk6f3x",
"parentId": "cmisbzwvu00s4zfdd3k1m4rst",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wd36pv1qaas1mg4ra2dk6f3x",
"inchikey": "JDKQTIKEGOOXTJ-UHFFFAOYSA-N",
"smiles": "C=CCCC(=O)Cl"
},
"children": []
},
{
"id": "cmisbzwvv00s7zfdd5pp0l42c",
"routeId": "cmisbzwvt00s2zfddm0w12mw1",
"moleculeId": "w2r1d0yezr24pkpakuoedbe0",
"parentId": "cmisbzwvu00s4zfdd3k1m4rst",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w2r1d0yezr24pkpakuoedbe0",
"inchikey": "OJOFMLDBXPDXLQ-SECBINFHSA-N",
"smiles": "O=C1N[C@H](Cc2ccccc2)CO1"
},
"children": []
}
]
},
{
"id": "cmisbzwvu00s5zfddu49acnie",
"routeId": "cmisbzwvt00s2zfddm0w12mw1",
"moleculeId": "jc2lm3b01dm9t1e92nu0jkr0",
"parentId": "cmisbzwvu00s3zfddi4dhzjir",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090111800A1;0235;697641\",\"rsmi\":\"BrP(Br)[Br:18].O[CH2:17][c:16]1[c:2]([CH3:1])[cH:3][c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13][c:14]1[CH3:15]>C1CCOC1>[CH3:1][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][c:14]([CH3:15])[c:16]1[CH2:17][Br:18]\"}",
"molecule": {
"id": "jc2lm3b01dm9t1e92nu0jkr0",
"inchikey": "DZHIUWLZQNQNKD-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCc2ccccc2)cc(C)c1CBr"
},
"children": [
{
"id": "cmisbzwvv00s8zfddwiulu6e1",
"routeId": "cmisbzwvt00s2zfddm0w12mw1",
"moleculeId": "yp1gsf7hv8ml78bgl0wbgxes",
"parentId": "cmisbzwvu00s5zfddu49acnie",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yp1gsf7hv8ml78bgl0wbgxes",
"inchikey": "IPNPIHIZVLFAFP-UHFFFAOYSA-N",
"smiles": "BrP(Br)Br"
},
"children": []
},
{
"id": "cmisbzwvv00s9zfdduiq155dy",
"routeId": "cmisbzwvt00s2zfddm0w12mw1",
"moleculeId": "arxrrvaz0i0c54q0wdpv97o7",
"parentId": "cmisbzwvu00s5zfddu49acnie",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090111800A1;0234;697640\",\"rsmi\":\"[CH3:1][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][c:14]([CH3:15])[c:16]1[CH:17]=[O:18]>CO.B.[Na+]>[CH3:1][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][c:14]([CH3:15])[c:16]1[CH2:17][OH:18]\"}",
"molecule": {
"id": "arxrrvaz0i0c54q0wdpv97o7",
"inchikey": "WNRSJMUEQPXEDJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCc2ccccc2)cc(C)c1CO"
},
"children": [
{
"id": "cmisbzwvv00sazfddw5y62xez",
"routeId": "cmisbzwvt00s2zfddm0w12mw1",
"moleculeId": "x30whdjdv6pq8jfimzmbusrx",
"parentId": "cmisbzwvv00s9zfdduiq155dy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090111800A1;0233;697639\",\"rsmi\":\"Br[CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[CH3:1][c:2]1[cH:3][c:4]([OH:5])[cH:13][c:14]([CH3:15])[c:16]1[CH:17]=[O:18]>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][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][c:14]([CH3:15])[c:16]1[CH:17]=[O:18]\"}",
"molecule": {
"id": "x30whdjdv6pq8jfimzmbusrx",
"inchikey": "ZOSUBLBLLWVEBF-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCc2ccccc2)cc(C)c1C=O"
},
"children": [
{
"id": "cmisbzwvv00sbzfdd88twb7cs",
"routeId": "cmisbzwvt00s2zfddm0w12mw1",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisbzwvv00sazfddw5y62xez",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisbzwvv00sczfdd7dpyx87i",
"routeId": "cmisbzwvt00s2zfddm0w12mw1",
"moleculeId": "rqrbybf570sscp790jebzg15",
"parentId": "cmisbzwvv00sazfddw5y62xez",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "XXTRGLCPRZQPHJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(O)cc(C)c1C=O"
},
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}
]
}
]
}
]
}
]
}
}