Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(N[C@H]3CCOC3)nc2C1
InChiKey
HSWVJQBEXRKOBZ-KRWDZBQOSA-N
Route Content Hash
1cdca3ee784a70d0cfaf8f63665c71bb4500c947173ff7c3cbfc495a67c175d4
Route Signature
547f194a4f2744587d2a6c05113bbe0b854376c845f226bcd7f6cef31e0eb626
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": "cmisc00bt02kb19ddd66lqjvc",
"signature": "547f194a4f2744587d2a6c05113bbe0b854376c845f226bcd7f6cef31e0eb626",
"contentHash": "1cdca3ee784a70d0cfaf8f63665c71bb4500c947173ff7c3cbfc495a67c175d4",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d3d01l3a8dd973pb0nf",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00985",
"moleculeId": "izfznmah5erhq2i3moda24j4",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "izfznmah5erhq2i3moda24j4",
"inchikey": "HSWVJQBEXRKOBZ-KRWDZBQOSA-N",
"smiles": "CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(N[C@H]3CCOC3)nc2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc00bt02kc19dd86k44cks",
"routeId": "cmisc00bt02kb19ddd66lqjvc",
"moleculeId": "izfznmah5erhq2i3moda24j4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160031881A1;0614;1832840\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[n:4]1[cH:5][cH:6][c:7]2[n:8][c:9]([N:10]3[CH2:11][CH2:12][CH:13]([O:14][c:15]4[c:16]([F:17])[cH:18][c:19]([F:20])[cH:21][cH:22]4)[CH2:23][CH2:24]3)[c:25]([NH:26][C@H:27]3[CH2:28][CH2:29][O:30][CH2:31]3)[n:32][c:33]2[cH:34]1>C1COCCO1.CC(C)=O.[Pd]>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][c:7]2[n:8][c:9]([N:10]3[CH2:11][CH2:12][CH:13]([O:14][c:15]4[c:16]([F:17])[cH:18][c:19]([F:20])[cH:21][cH:22]4)[CH2:23][CH2:24]3)[c:25]([NH:26][C@H:27]3[CH2:28][CH2:29][O:30][CH2:31]3)[n:32][c:33]2[CH2:34]1\"}",
"molecule": {
"id": "izfznmah5erhq2i3moda24j4",
"inchikey": "HSWVJQBEXRKOBZ-KRWDZBQOSA-N",
"smiles": "CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(N[C@H]3CCOC3)nc2C1"
},
"children": [
{
"id": "cmisc00bt02kd19dd7t13jw5h",
"routeId": "cmisc00bt02kb19ddd66lqjvc",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc00bt02kc19dd86k44cks",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc00bt02ke19dd9zafwoo0",
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"moleculeId": "vx037t2f6iiomj08te2y5fdx",
"parentId": "cmisc00bt02kc19dd86k44cks",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160031881A1;0220;1832663\",\"rsmi\":\"Cl[c:13]1[c:12]([N:11]2[CH2:10][CH2:9][CH:8]([O:7][c:6]3[c:4]([F:5])[cH:3][c:2]([F:1])[cH:31][cH:30]3)[CH2:29][CH2:28]2)[n:27][c:26]2[c:21]([n:20]1)[cH:22][n:23][cH:24][cH:25]2.[NH2:14][C@H:15]1[CH2:16][CH2:17][O:18][CH2:19]1>CCN(CC)CC.CCOC(C)=O.CN(C)C=O.Cl>[F:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][CH:8]2[CH2:9][CH2:10][N:11]([c:12]3[c:13]([NH:14][C@H:15]4[CH2:16][CH2:17][O:18][CH2:19]4)[n:20][c:21]4[cH:22][n:23][cH:24][cH:25][c:26]4[n:27]3)[CH2:28][CH2:29]2)[cH:30][cH:31]1\"}",
"molecule": {
"id": "vx037t2f6iiomj08te2y5fdx",
"inchikey": "KGXNIUAUXAFNFJ-HNNXBMFYSA-N",
"smiles": "Fc1ccc(OC2CCN(c3nc4ccncc4nc3N[C@H]3CCOC3)CC2)c(F)c1"
},
"children": [
{
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"moleculeId": "beasbj6imtd9d6sxeb54vbqo",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160031881A1;0205;1832655\",\"rsmi\":\"Cl[c:12]1[c:13]([Cl:14])[n:15][c:16]2[cH:17][n:18][cH:19][cH:20][c:21]2[n:22]1.[F:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][CH:8]2[CH2:9][CH2:10][NH:11][CH2:23][CH2:24]2)[cH:25][cH:26]1>CCN(C(C)C)C(C)C.Cl.ClCCl>[F:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][CH:8]2[CH2:9][CH2:10][N:11]([c:12]3[c:13]([Cl:14])[n:15][c:16]4[cH:17][n:18][cH:19][cH:20][c:21]4[n:22]3)[CH2:23][CH2:24]2)[cH:25][cH:26]1\"}",
"molecule": {
"id": "beasbj6imtd9d6sxeb54vbqo",
"inchikey": "WPLUODBBIILLQG-UHFFFAOYSA-N",
"smiles": "Fc1ccc(OC2CCN(c3nc4ccncc4nc3Cl)CC2)c(F)c1"
},
"children": [
{
"id": "cmisc00bu02kh19ddv7eunke7",
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"moleculeId": "fstzz33ig8mdga4zp0dmxf6b",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fstzz33ig8mdga4zp0dmxf6b",
"inchikey": "GZTHKSLJDQQAGP-UHFFFAOYSA-N",
"smiles": "Clc1nc2ccncc2nc1Cl"
},
"children": []
},
{
"id": "cmisc00bu02ki19ddo3mrbqdk",
"routeId": "cmisc00bt02kb19ddd66lqjvc",
"moleculeId": "tjgvn4fl0ac7wp5s51xlcjz5",
"parentId": "cmisc00bt02kf19ddj65jnhtq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160031881A1;0179;1832633\",\"rsmi\":\"CC(C)(C)OC(=O)[N:11]1[CH2:10][CH2:9][CH:8]([O:7][c:6]2[c:4]([F:5])[cH:3][c:2]([F:1])[cH:15][cH:14]2)[CH2:13][CH2:12]1>CCOC(C)=O.Cl>[F:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][CH:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[cH:14][cH:15]1\"}",
"molecule": {
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"inchikey": "LJTKODIQFDAGSL-UHFFFAOYSA-N",
"smiles": "Fc1ccc(OC2CCNCC2)c(F)c1"
},
"children": [
{
"id": "cmisc00bu02kj19ddk5bbur3f",
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"metadata": "{\"ID\":\"US20160031881A1;0178;1832632\",\"rsmi\":\"O[c:13]1[c:14]([F:15])[cH:16][c:17]([F:18])[cH:19][cH:20]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([OH:12])[CH2:21][CH2:22]1>C1CCOC1.CCOC(=O)/N=N/C(=O)OCC.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][c:13]2[c:14]([F:15])[cH:16][c:17]([F:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1\"}",
"molecule": {
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"inchikey": "CUURPZRWNPWPKM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2F)CC1"
},
"children": [
{
"id": "cmisc00bu02kk19ddis0m41zw",
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCC(O)CC1"
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{
"id": "cmisc00bu02kl19ddcyjrjpu0",
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"molecule": {
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"smiles": "Oc1ccc(F)cc1F"
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}
]
}
]
},
{
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}
]
}
]
}
}