Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cnc(N2CCC(c3nc4cc(-c5ccc(S(C)(=O)=O)cc5F)ccc4[nH]3)CC2)nc1
InChiKey
VPLFACVZKYCYRJ-UHFFFAOYSA-N
Route Content Hash
8a358dda8defa25456f8f12ff9b67db70469379d5d4abab4ca87b4621e62c869
Route Signature
960946160b03291c4f506c4ec7f43268cda30e6ce070a11eac8ec23de3fcf243
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwsf00fizfddmo24t77u",
"signature": "960946160b03291c4f506c4ec7f43268cda30e6ce070a11eac8ec23de3fcf243",
"contentHash": "8a358dda8defa25456f8f12ff9b67db70469379d5d4abab4ca87b4621e62c869",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0frd00hfboddgz0dnpt0",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-05386",
"moleculeId": "vjyuxbnk3tzi61it6xy7rko5",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "vjyuxbnk3tzi61it6xy7rko5",
"inchikey": "VPLFACVZKYCYRJ-UHFFFAOYSA-N",
"smiles": "CCc1cnc(N2CCC(c3nc4cc(-c5ccc(S(C)(=O)=O)cc5F)ccc4[nH]3)CC2)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwsg00fjzfddtb426wa8",
"routeId": "cmisbzwsf00fizfddmo24t77u",
"moleculeId": "vjyuxbnk3tzi61it6xy7rko5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130045986A1;0356;1336155\",\"rsmi\":\"Br[c:17]1[cH:16][cH:15][c:14]2[c:13]([n:12][c:11]([CH:10]3[CH2:9][CH2:8][N:7]([c:6]4[n:5][cH:4][c:3]([CH2:2][CH3:1])[cH:34][n:33]4)[CH2:32][CH2:31]3)[nH:30]2)[cH:29]1.CC1(C)OB([c:18]2[c:19]([F:20])[cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)OC1(C)C>>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]2[CH2:8][CH2:9][CH:10]([c:11]3[n:12][c:13]4[c:14]([cH:15][cH:16][c:17](-[c:18]5[c:19]([F:20])[cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]5)[cH:29]4)[nH:30]3)[CH2:31][CH2:32]2)[n:33][cH:34]1\"}",
"molecule": {
"id": "vjyuxbnk3tzi61it6xy7rko5",
"inchikey": "VPLFACVZKYCYRJ-UHFFFAOYSA-N",
"smiles": "CCc1cnc(N2CCC(c3nc4cc(-c5ccc(S(C)(=O)=O)cc5F)ccc4[nH]3)CC2)nc1"
},
"children": [
{
"id": "cmisbzwsg00fkzfddd4gak4re",
"routeId": "cmisbzwsf00fizfddmo24t77u",
"moleculeId": "w9ryyyco7lbq12qo17gzo2vb",
"parentId": "cmisbzwsg00fjzfddtb426wa8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130045986A1;0293;1336097\",\"rsmi\":\"Br[c:6]1[c:7]([F:8])[cH:9][c:10]([S:11]([CH3:12])(=[O:13])=[O:14])[cH:15][cH:16]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:18]([CH3:19])([CH3:20])[O:17]2)OC1(C)C>C1COCCO1.CC(=O)O.CCOC(C)=O.ClCCl.O.O.[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([F:8])[cH:9][c:10]([S:11]([CH3:12])(=[O:13])=[O:14])[cH:15][cH:16]2)[O:17][C:18]1([CH3:19])[CH3:20]\"}",
"molecule": {
"id": "w9ryyyco7lbq12qo17gzo2vb",
"inchikey": "NCPFIZKMEKKGMJ-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(S(C)(=O)=O)cc2F)OC1(C)C"
},
"children": [
{
"id": "cmisbzwsh00fmzfdd7hv718qx",
"routeId": "cmisbzwsf00fizfddmo24t77u",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzwsg00fkzfddd4gak4re",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzwsh00fnzfddh6x344qn",
"routeId": "cmisbzwsf00fizfddmo24t77u",
"moleculeId": "ggrg985hdbfxk1b4d0znxgrp",
"parentId": "cmisbzwsg00fkzfddd4gak4re",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ggrg985hdbfxk1b4d0znxgrp",
"inchikey": "QALKAUDOPSIGEI-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(Br)c(F)c1"
},
"children": []
}
]
},
{
"id": "cmisbzwsg00flzfddgr8lieik",
"routeId": "cmisbzwsf00fizfddmo24t77u",
"moleculeId": "tfh7ly693k0hk9nxlelzsja0",
"parentId": "cmisbzwsg00fjzfddtb426wa8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130045986A1;0292;1336096\",\"rsmi\":\"Cl[c:6]1[n:5][cH:4][c:3]([CH2:2][CH3:1])[cH:24][n:23]1.[NH:7]1[CH2:8][CH2:9][CH:10]([c:11]2[n:12][c:13]3[c:14]([cH:15][cH:16][c:17]([Br:18])[cH:19]3)[nH:20]2)[CH2:21][CH2:22]1>CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]2[CH2:8][CH2:9][CH:10]([c:11]3[n:12][c:13]4[c:14]([cH:15][cH:16][c:17]([Br:18])[cH:19]4)[nH:20]3)[CH2:21][CH2:22]2)[n:23][cH:24]1\"}",
"molecule": {
"id": "tfh7ly693k0hk9nxlelzsja0",
"inchikey": "ZMBLWTKWTKLJSS-UHFFFAOYSA-N",
"smiles": "CCc1cnc(N2CCC(c3nc4cc(Br)ccc4[nH]3)CC2)nc1"
},
"children": [
{
"id": "cmisbzwsh00fozfddwpjqyb0g",
"routeId": "cmisbzwsf00fizfddmo24t77u",
"moleculeId": "o9soaysoskezprzunt6gjger",
"parentId": "cmisbzwsg00flzfddgr8lieik",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130045986A1;0291;1336095\",\"rsmi\":\"O=[C:9](O)[CH:10]1[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]1.[Br:1][c:2]1[cH:3][c:4]([NH2:16])[c:5]([NH2:8])[cH:6][cH:7]1>O.[Na+].O>[Br:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[nH:8][c:9]([CH:10]1[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]1)[n:16]2\"}",
"molecule": {
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"inchikey": "JGTQZDUEIGZJCX-UHFFFAOYSA-N",
"smiles": "Brc1ccc2[nH]c(C3CCNCC3)nc2c1"
},
"children": [
{
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"routeId": "cmisbzwsf00fizfddmo24t77u",
"moleculeId": "nztvvty82mixbufxru9e0u43",
"parentId": "cmisbzwsh00fozfddwpjqyb0g",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "nztvvty82mixbufxru9e0u43",
"inchikey": "WIHHVKUARKTSBU-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Br)cc1N"
},
"children": []
},
{
"id": "cmisbzwsh00frzfddtygf4wtb",
"routeId": "cmisbzwsf00fizfddmo24t77u",
"moleculeId": "rqwc893oixsf5sf55en69gu3",
"parentId": "cmisbzwsh00fozfddwpjqyb0g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rqwc893oixsf5sf55en69gu3",
"inchikey": "SRJOCJYGOFTFLH-UHFFFAOYSA-N",
"smiles": "O=C(O)C1CCNCC1"
},
"children": []
}
]
},
{
"id": "cmisbzwsh00fpzfddxh158db1",
"routeId": "cmisbzwsf00fizfddmo24t77u",
"moleculeId": "j0ttuq0yt8dbkptc2kw2we08",
"parentId": "cmisbzwsg00flzfddgr8lieik",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j0ttuq0yt8dbkptc2kw2we08",
"inchikey": "BGLLZQRUXJGTAD-UHFFFAOYSA-N",
"smiles": "CCc1cnc(Cl)nc1"
},
"children": []
}
]
}
]
}
}