Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)Oc1ccc2ncc(OCCN3CCC(NC(=O)c4ccc5c(c4)NC(=O)CS5)CC3)nc2c1
InChiKey
HTKSCMZSFVFHFN-UHFFFAOYSA-N
Route Content Hash
d6fb1ae328e59f431e26a398e08dd3a36943ce5b5e9938a5f8736aff8cb77b3d
Route Signature
a5936a2771999d53c8f6c376233c3e3086091e634aea25e154223568b322bbbb
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00hz039919dd9avnzqeg",
"signature": "a5936a2771999d53c8f6c376233c3e3086091e634aea25e154223568b322bbbb",
"contentHash": "d6fb1ae328e59f431e26a398e08dd3a36943ce5b5e9938a5f8736aff8cb77b3d",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00hy039819ddwkanmt2s",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00367",
"moleculeId": "eocl9hgdta4towk9m4x9ods7",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "eocl9hgdta4towk9m4x9ods7",
"inchikey": "HTKSCMZSFVFHFN-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Oc1ccc2ncc(OCCN3CCC(NC(=O)c4ccc5c(c4)NC(=O)CS5)CC3)nc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00hz039a19ddiiasjkv6",
"routeId": "cmisc00hz039919dd9avnzqeg",
"moleculeId": "eocl9hgdta4towk9m4x9ods7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08927542B2;0477;1562599\",\"rsmi\":\"CS(=O)(=O)O[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][c:6]1[cH:7][cH:8][c:9]2[n:10][cH:11][c:12]([O:13][CH2:14][CH2:15][N:16]3[CH2:17][CH2:18][CH:19]([NH:20][C:21](=[O:22])[c:23]4[cH:24][c:25]5[c:26]([cH:27][cH:28]4)[S:29][CH2:30][C:31](=[O:32])[NH:33]5)[CH2:34][CH2:35]3)[n:36][c:37]2[cH:38]1>CCN(CC)CC.CN(C)C=O>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][c:6]1[cH:7][cH:8][c:9]2[n:10][cH:11][c:12]([O:13][CH2:14][CH2:15][N:16]3[CH2:17][CH2:18][CH:19]([NH:20][C:21](=[O:22])[c:23]4[cH:24][c:25]5[c:26]([cH:27][cH:28]4)[S:29][CH2:30][C:31](=[O:32])[NH:33]5)[CH2:34][CH2:35]3)[n:36][c:37]2[cH:38]1\"}",
"molecule": {
"id": "eocl9hgdta4towk9m4x9ods7",
"inchikey": "HTKSCMZSFVFHFN-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Oc1ccc2ncc(OCCN3CCC(NC(=O)c4ccc5c(c4)NC(=O)CS5)CC3)nc2c1"
},
"children": [
{
"id": "cmisc00hz039b19dd0s5rn7g9",
"routeId": "cmisc00hz039919dd9avnzqeg",
"moleculeId": "xdc80xlupaf1ys30kcz6fgk9",
"parentId": "cmisc00hz039a19ddiiasjkv6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xdc80xlupaf1ys30kcz6fgk9",
"inchikey": "IZDROVVXIHRYMH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OS(C)(=O)=O"
},
"children": []
},
{
"id": "cmisc00i0039c19ddi8mojtjn",
"routeId": "cmisc00hz039919dd9avnzqeg",
"moleculeId": "xj6j5xbiwpa4lvyds6ioaf72",
"parentId": "cmisc00hz039a19ddiiasjkv6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08927542B2;0469;1562596\",\"rsmi\":\"C[O:24][c:23]1[cH:22][c:21]2[n:20][c:19]([O:18][CH2:17][CH2:16][N:15]3[CH2:14][CH2:13][CH:12]([NH:11][C:9]([c:8]4[cH:7][c:6]5[c:5]([cH:33][cH:32]4)[S:4][CH2:3][C:2](=[O:1])[NH:34]5)=[O:10])[CH2:31][CH2:30]3)[cH:29][n:28][c:27]2[cH:26][cH:25]1>BrB(Br)Br.CO.ClCCl>[O:1]=[C:2]1[CH2:3][S:4][c:5]2[c:6]([cH:7][c:8]([C:9](=[O:10])[NH:11][CH:12]3[CH2:13][CH2:14][N:15]([CH2:16][CH2:17][O:18][c:19]4[n:20][c:21]5[cH:22][c:23]([OH:24])[cH:25][cH:26][c:27]5[n:28][cH:29]4)[CH2:30][CH2:31]3)[cH:32][cH:33]2)[NH:34]1\"}",
"molecule": {
"id": "xj6j5xbiwpa4lvyds6ioaf72",
"inchikey": "IGFNTLISFMYDOY-UHFFFAOYSA-N",
"smiles": "O=C1CSc2ccc(C(=O)NC3CCN(CCOc4cnc5ccc(O)cc5n4)CC3)cc2N1"
},
"children": [
{
"id": "cmisc00i0039d19dda8aepiqm",
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"parentId": "cmisc00i0039c19ddi8mojtjn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08927542B2;0178;1562501\",\"rsmi\":\"O[C:18](=[O:19])[c:20]1[cH:21][c:22]2[c:23]([cH:24][cH:25]1)[S:26][CH2:27][C:28](=[O:29])[NH:30]2.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][c:9]([O:10][CH2:11][CH2:12][N:13]3[CH2:14][CH2:15][CH:16]([NH2:17])[CH2:31][CH2:32]3)[n:33][c:34]2[cH:35]1>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.On1nnc2ccccc21>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][c:9]([O:10][CH2:11][CH2:12][N:13]3[CH2:14][CH2:15][CH:16]([NH:17][C:18](=[O:19])[c:20]4[cH:21][c:22]5[c:23]([cH:24][cH:25]4)[S:26][CH2:27][C:28](=[O:29])[NH:30]5)[CH2:31][CH2:32]3)[n:33][c:34]2[cH:35]1\"}",
"molecule": {
"id": "jrdkd752o9hpz2khlh0hfja4",
"inchikey": "SCWIFTGSFCMJAN-UHFFFAOYSA-N",
"smiles": "COc1ccc2ncc(OCCN3CCC(NC(=O)c4ccc5c(c4)NC(=O)CS5)CC3)nc2c1"
},
"children": [
{
"id": "cmisc00i0039e19dd10ouac0k",
"routeId": "cmisc00hz039919dd9avnzqeg",
"moleculeId": "gwhi9k519t7ehpnm5frr5u2i",
"parentId": "cmisc00i0039d19dda8aepiqm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08927542B2;0175;1562500\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:17][CH:16]1[CH2:15][CH2:14][N:13]([CH2:12][CH2:11][O:10][c:9]2[cH:8][n:7][c:6]3[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:22][c:21]3[n:20]2)[CH2:19][CH2:18]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][c:9]([O:10][CH2:11][CH2:12][N:13]3[CH2:14][CH2:15][CH:16]([NH2:17])[CH2:18][CH2:19]3)[n:20][c:21]2[cH:22]1\"}",
"molecule": {
"id": "gwhi9k519t7ehpnm5frr5u2i",
"inchikey": "FOIZIUWGSCZTMR-UHFFFAOYSA-N",
"smiles": "COc1ccc2ncc(OCCN3CCC(N)CC3)nc2c1"
},
"children": [
{
"id": "cmisc00i0039g19ddk4tscbea",
"routeId": "cmisc00hz039919dd9avnzqeg",
"moleculeId": "xkjnr4ny49k8enoq154wnbtu",
"parentId": "cmisc00i0039e19dd10ouac0k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08927542B2;0172;1562499\",\"rsmi\":\"Cl[c:9]1[cH:8][n:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:29][c:28]2[n:27]1.[OH:10][CH2:11][CH2:12][N:13]1[CH2:14][CH2:15][CH:16]([NH:17][C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]1>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][c:9]([O:10][CH2:11][CH2:12][N:13]3[CH2:14][CH2:15][CH:16]([NH:17][C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]3)[n:27][c:28]2[cH:29]1\"}",
"molecule": {
"id": "xkjnr4ny49k8enoq154wnbtu",
"inchikey": "NAVQHOSTMJFHIA-UHFFFAOYSA-N",
"smiles": "COc1ccc2ncc(OCCN3CCC(NC(=O)OC(C)(C)C)CC3)nc2c1"
},
"children": [
{
"id": "cmisc00i0039h19ddzuo0cnkl",
"routeId": "cmisc00hz039919dd9avnzqeg",
"moleculeId": "yx8pduup8120nv8179ham32x",
"parentId": "cmisc00i0039g19ddk4tscbea",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08927542B2;0169;1562498\",\"rsmi\":\"Br[CH2:13][CH2:14][OH:15].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]1[CH2:10][CH2:11][NH:12][CH2:16][CH2:17]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]1[CH2:10][CH2:11][N:12]([CH2:13][CH2:14][OH:15])[CH2:16][CH2:17]1\"}",
"molecule": {
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"inchikey": "DDAYUMXPDZXTIO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1CCN(CCO)CC1"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)(C)OC(O)=NC1CCNCC1"
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{
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"molecule": {
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"smiles": "OCCBr"
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}
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{
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"molecule": {
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"smiles": "COc1ccc2ncc(Cl)nc2c1"
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}
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}
]
},
{
"id": "cmisc00i0039f19ddoafmnqh6",
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"molecule": {
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"smiles": "O=C(O)c1ccc2c(c1)N=C(O)CS2"
},
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}
]
}
]
}
]
}
}