Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1noc(N2CCC(CCCOc3ccc(S(C)(=O)=O)c(F)c3)CC2)n1
InChiKey
DPSQJTZWTDOKFO-UHFFFAOYSA-N
Route Content Hash
b60a9c9fe48fc51ac1fde3a87f8c73cba41c54062825b68b3da52132480faf33
Route Signature
8d299dd86b4977d0993537526e3c74dded1c39688bcfaa24d220a1b65ccfb9c5
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": "cmisc07ro00uu5idd7lvapefy",
"signature": "8d299dd86b4977d0993537526e3c74dded1c39688bcfaa24d220a1b65ccfb9c5",
"contentHash": "b60a9c9fe48fc51ac1fde3a87f8c73cba41c54062825b68b3da52132480faf33",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07ro00ut5iddxsaiqwdn",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00473",
"moleculeId": "ioz97blow6evtrxai429a88p",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ioz97blow6evtrxai429a88p",
"inchikey": "DPSQJTZWTDOKFO-UHFFFAOYSA-N",
"smiles": "CC(C)c1noc(N2CCC(CCCOc3ccc(S(C)(=O)=O)c(F)c3)CC2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07rp00uv5iddsjz4uzbk",
"routeId": "cmisc07ro00uu5idd7lvapefy",
"moleculeId": "ioz97blow6evtrxai429a88p",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100048632A1;0134;841554\",\"rsmi\":\"O[c:16]1[cH:17][c:18]([F:19])[c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[cH:25][cH:26]1.[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([CH2:12][CH2:13][CH2:14][OH:15])[CH2:27][CH2:28]2)[n:29]1>C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([CH2:12][CH2:13][CH2:14][O:15][c:16]3[cH:17][c:18]([F:19])[c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[cH:25][cH:26]3)[CH2:27][CH2:28]2)[n:29]1\"}",
"molecule": {
"id": "ioz97blow6evtrxai429a88p",
"inchikey": "DPSQJTZWTDOKFO-UHFFFAOYSA-N",
"smiles": "CC(C)c1noc(N2CCC(CCCOc3ccc(S(C)(=O)=O)c(F)c3)CC2)n1"
},
"children": [
{
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"moleculeId": "cp7at0okr2w65x6jozt5jyxb",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100048632A1;0105;841541\",\"rsmi\":\"N#[C:7][N:8]1[CH2:9][CH2:10][CH:11]([CH2:12][CH2:13][CH2:14][OH:15])[CH2:16][CH2:17]1.[CH3:1][CH:2]([CH3:3])[C:4]([NH:5][OH:6])=[NH:18]>C1CCOC1.CCOC(C)=O.Cl.Cl.[Zn+2]>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([CH2:12][CH2:13][CH2:14][OH:15])[CH2:16][CH2:17]2)[n:18]1\"}",
"molecule": {
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"smiles": "CC(C)c1noc(N2CCC(CCCO)CC2)n1"
},
"children": [
{
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"moleculeId": "vr6076gihm6hra9qo4r9cl8d",
"parentId": "cmisc07rp00uw5iddltuhdgui",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vr6076gihm6hra9qo4r9cl8d",
"inchikey": "JHRDEHLFNLLCQS-UHFFFAOYSA-N",
"smiles": "CC(C)C(N)=NO"
},
"children": []
},
{
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"moleculeId": "l23pn9xi6kjllnmto23nw15k",
"parentId": "cmisc07rp00uw5iddltuhdgui",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100048632A1;0097;841537\",\"rsmi\":\"Br[C:2]#[N:1].[NH:3]1[CH2:4][CH2:5][CH:6]([CH2:7][CH2:8][CH2:9][OH:10])[CH2:11][CH2:12]1>ClCCl.O.O=C(O)O.[Na+]>[N:1]#[C:2][N:3]1[CH2:4][CH2:5][CH:6]([CH2:7][CH2:8][CH2:9][OH:10])[CH2:11][CH2:12]1\"}",
"molecule": {
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"inchikey": "COTUKDXBXNOPQC-UHFFFAOYSA-N",
"smiles": "N#CN1CCC(CCCO)CC1"
},
"children": [
{
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"molecule": {
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"smiles": "N#CBr"
},
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},
{
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"routeId": "cmisc07ro00uu5idd7lvapefy",
"moleculeId": "jswup67mo5a7sv0kutt5lgni",
"parentId": "cmisc07rp00uz5iddczawoj5q",
"isLeaf": true,
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"molecule": {
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"smiles": "OCCCC1CCNCC1"
},
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}
]
}
]
},
{
"id": "cmisc07rp00ux5idds9ackyvz",
"routeId": "cmisc07ro00uu5idd7lvapefy",
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"parentId": "cmisc07rp00uv5iddsjz4uzbk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100048632A1;0095;841536\",\"rsmi\":\"[CH3:1][S:2][c:5]1[c:6]([F:7])[cH:8][c:9]([OH:10])[cH:11][cH:12]1.OS(O[OH:4])=[O:3]>O.[K+]>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([F:7])[cH:8][c:9]([OH:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "a22hmjq3xpp1jlavgeq4kj7c",
"inchikey": "QATPGVNDVDKTQH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(O)cc1F"
},
"children": [
{
"id": "cmisc07rq00v05iddh093wuk4",
"routeId": "cmisc07ro00uu5idd7lvapefy",
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"smiles": "CSc1ccc(O)cc1F"
},
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},
{
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"moleculeId": "s68nx23093ildj33cxme8xnl",
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"molecule": {
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"inchikey": "AYSIGUCDFZQVQT-UHFFFAOYSA-N",
"smiles": "O=S(O)OO"
},
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}
]
}
]
}
}